Np mrd loader

Showing NP-Card for Pitiprolamide (NP0009621)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2021-01-05 19:14:11 UTC
Updated at2021-07-15 17:03:48 UTC
NP-MRD IDNP0009621
Secondary Accession NumbersNone
Natural Product Identification
Common NamePitiprolamide
Provided ByNPAtlasNPAtlas Logo
DescriptionPitiprolamide belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Pitiprolamide is found in Lyngbya majuscula. Pitiprolamide was first documented in 2011 (PMID: 21138309). Based on a literature review very few articles have been published on Pitiprolamide.
Structure
Data?1621576089
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0009621 (Pitiprolamide)


  Mrv1652307012120333D          

137142  0  0  0  0            999 V2000
    0.6735    7.6443   -2.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322    6.1589   -2.9975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0899    5.6659   -1.6787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2389    4.1425   -1.6902 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8471    3.4258   -1.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215    2.7262   -1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    1.5661   -2.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713    3.2249   -0.6285 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3853    4.5661   -1.2787 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8071    4.7773   -0.9287 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1449    3.5856   -0.1100 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2325    2.5294   -0.6312 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5626    1.2400   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534    1.0913   -2.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387   -0.0827   -0.4122 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3567   -0.6748    0.3342 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0631   -1.9848    0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9428    0.2844    1.2899 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0989   -0.3055    1.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3705   -0.3311    1.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4035   -0.8603    2.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2474   -1.3567    3.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0123   -1.3381    4.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9572   -0.8070    3.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957   -0.9634   -1.5439 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005   -1.7537   -1.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -1.4487   -2.9139 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -2.9199   -1.1041 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2590   -4.0508   -1.0146 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8038   -5.1401   -1.9633 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8634   -4.3360   -2.8749 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1601   -3.5834   -1.8219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -3.5030   -1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014   -3.1657   -2.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954   -3.7593   -0.2489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1046   -4.4952    0.7631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5384   -5.9497    0.6524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4138   -5.9660   -0.5913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0306   -4.6460   -0.5066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683   -4.2312   -0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0373   -4.6920   -1.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820   -3.2954    0.2940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6696   -4.2417    1.3528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4412   -3.5506    2.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4123   -5.3242    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0396   -2.6432   -0.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3653   -1.3728   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0244   -0.6950   -1.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2215   -0.6222    0.2442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6568   -0.9130   -0.2168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3820    0.3355    0.1292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4082    1.3940    0.4937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1054    0.7967    0.1676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157    1.4620   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0338    2.3666   -1.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    1.2299    0.4044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4170    1.5843    1.8373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3607    0.7502    2.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858    3.0158    2.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875    1.5712   -0.4809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644    2.3519   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398    1.7288   -0.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351    3.8117   -0.4790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4278    4.3643    0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    4.6372   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229    8.0579   -2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863    7.8748   -2.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051    8.0483   -3.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763    5.6245   -3.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254    5.8707   -3.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654    6.0455   -0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630    6.1967   -1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083    4.0095   -2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    3.4030    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418    4.4607   -2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521    5.3569   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9266    5.7014   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4865    4.8489   -1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977    3.3849   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    3.7457    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442   -0.0160    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1610   -0.8906   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -2.0982    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639   -2.1467    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4377   -2.8529    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374    1.2133    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    0.5212    2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807    0.0631    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.8939    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0690   -1.7723    3.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8689   -1.7204    4.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0005   -0.8130    3.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7031   -0.9734   -2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -2.5775   -0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040   -3.6538   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307   -4.4115   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310   -5.5701   -2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480   -5.9520   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583   -5.0337   -3.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960   -3.6747   -3.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   -2.7637    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -4.5068    0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -4.1011    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428   -6.2070    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869   -6.6472    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0918   -6.8064   -0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247   -6.1058   -1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630   -2.6734    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7652   -4.7069    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -4.2354    3.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452   -2.5803    2.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894   -3.4027    2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6408   -6.0247    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9419   -4.9133   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0454   -5.9375    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1113   -0.9934    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6702   -1.1557   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9883   -1.7996    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1008    0.0988    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9962    0.6428   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5232    1.6444    1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5634    2.3281   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5473    0.0539    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4136    1.4097    2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1819   -0.2947    2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4108    1.0329    2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0670    0.9509    3.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921    3.3419    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0715    3.0667    3.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9321    3.7100    1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    1.0528   -1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105    5.2081    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150    4.6267    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    3.5505    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018    4.2288   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681    5.6424   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    4.8646   -1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 56 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  1  0  0  0
 63 65  1  0  0  0  0
 63  4  1  0  0  0  0
 12  8  1  0  0  0  0
 24 19  1  0  0  0  0
 32 28  1  0  0  0  0
 39 35  1  0  0  0  0
 53 49  1  0  0  0  0
  1 66  1  0  0  0  0
  1 67  1  0  0  0  0
  1 68  1  0  0  0  0
  2 69  1  0  0  0  0
  2 70  1  0  0  0  0
  3 71  1  0  0  0  0
  3 72  1  0  0  0  0
  4 73  1  6  0  0  0
  8 74  1  1  0  0  0
  9 75  1  0  0  0  0
  9 76  1  0  0  0  0
 10 77  1  0  0  0  0
 10 78  1  0  0  0  0
 11 79  1  0  0  0  0
 11 80  1  0  0  0  0
 15 81  1  1  0  0  0
 16 82  1  6  0  0  0
 17 83  1  0  0  0  0
 17 84  1  0  0  0  0
 17 85  1  0  0  0  0
 18 86  1  0  0  0  0
 18 87  1  0  0  0  0
 20 88  1  0  0  0  0
 21 89  1  0  0  0  0
 22 90  1  0  0  0  0
 23 91  1  0  0  0  0
 24 92  1  0  0  0  0
 25 93  1  0  0  0  0
 28 94  1  1  0  0  0
 29 95  1  0  0  0  0
 29 96  1  0  0  0  0
 30 97  1  0  0  0  0
 30 98  1  0  0  0  0
 31 99  1  0  0  0  0
 31100  1  0  0  0  0
 35101  1  1  0  0  0
 36102  1  0  0  0  0
 36103  1  0  0  0  0
 37104  1  0  0  0  0
 37105  1  0  0  0  0
 38106  1  0  0  0  0
 38107  1  0  0  0  0
 42108  1  1  0  0  0
 43109  1  1  0  0  0
 44110  1  0  0  0  0
 44111  1  0  0  0  0
 44112  1  0  0  0  0
 45113  1  0  0  0  0
 45114  1  0  0  0  0
 45115  1  0  0  0  0
 49116  1  1  0  0  0
 50117  1  0  0  0  0
 50118  1  0  0  0  0
 51119  1  0  0  0  0
 51120  1  0  0  0  0
 52121  1  0  0  0  0
 52122  1  0  0  0  0
 56123  1  1  0  0  0
 57124  1  1  0  0  0
 58125  1  0  0  0  0
 58126  1  0  0  0  0
 58127  1  0  0  0  0
 59128  1  0  0  0  0
 59129  1  0  0  0  0
 59130  1  0  0  0  0
 60131  1  0  0  0  0
 64132  1  0  0  0  0
 64133  1  0  0  0  0
 64134  1  0  0  0  0
 65135  1  0  0  0  0
 65136  1  0  0  0  0
 65137  1  0  0  0  0
M  END
Download

3D MOL for NP0009621 (Pitiprolamide)

     RDKit          3D

137142  0  0  0  0  0  0  0  0999 V2000
    0.6735    7.6443   -2.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322    6.1589   -2.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    5.6659   -1.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2389    4.1425   -1.6902 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8471    3.4258   -1.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215    2.7262   -1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    1.5661   -2.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713    3.2249   -0.6285 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3853    4.5661   -1.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8071    4.7773   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1449    3.5856   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325    2.5294   -0.6312 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5626    1.2400   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534    1.0913   -2.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387   -0.0827   -0.4122 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3567   -0.6748    0.3342 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0631   -1.9848    0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9428    0.2844    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0989   -0.3055    1.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3705   -0.3311    1.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4035   -0.8603    2.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2474   -1.3567    3.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0123   -1.3381    4.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9572   -0.8070    3.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957   -0.9634   -1.5439 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005   -1.7537   -1.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -1.4487   -2.9139 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -2.9199   -1.1041 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2590   -4.0508   -1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038   -5.1401   -1.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634   -4.3360   -2.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -3.5834   -1.8219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -3.5030   -1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014   -3.1657   -2.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954   -3.7593   -0.2489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1046   -4.4952    0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384   -5.9497    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138   -5.9660   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306   -4.6460   -0.5066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683   -4.2312   -0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0373   -4.6920   -1.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820   -3.2954    0.2940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6696   -4.2417    1.3528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4412   -3.5506    2.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4123   -5.3242    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0396   -2.6432   -0.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3653   -1.3728   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0244   -0.6950   -1.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2215   -0.6222    0.2442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6568   -0.9130   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3820    0.3355    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4082    1.3940    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1054    0.7967    0.1676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157    1.4620   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0338    2.3666   -1.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    1.2299    0.4044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4170    1.5843    1.8373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3607    0.7502    2.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858    3.0158    2.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875    1.5712   -0.4809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644    2.3519   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398    1.7288   -0.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351    3.8117   -0.4790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4278    4.3643    0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    4.6372   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229    8.0579   -2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863    7.8748   -2.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051    8.0483   -3.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763    5.6245   -3.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254    5.8707   -3.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654    6.0455   -0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630    6.1967   -1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083    4.0095   -2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    3.4030    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418    4.4607   -2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521    5.3569   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9266    5.7014   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4865    4.8489   -1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977    3.3849   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    3.7457    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442   -0.0160    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1610   -0.8906   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -2.0982    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639   -2.1467    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4377   -2.8529    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374    1.2133    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    0.5212    2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807    0.0631    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.8939    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0690   -1.7723    3.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8689   -1.7204    4.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0005   -0.8130    3.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7031   -0.9734   -2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -2.5775   -0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040   -3.6538   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307   -4.4115   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310   -5.5701   -2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480   -5.9520   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583   -5.0337   -3.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960   -3.6747   -3.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   -2.7637    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -4.5068    0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -4.1011    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428   -6.2070    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869   -6.6472    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0918   -6.8064   -0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247   -6.1058   -1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630   -2.6734    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7652   -4.7069    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -4.2354    3.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452   -2.5803    2.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894   -3.4027    2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6408   -6.0247    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9419   -4.9133   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0454   -5.9375    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1113   -0.9934    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6702   -1.1557   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9883   -1.7996    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1008    0.0988    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9962    0.6428   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5232    1.6444    1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5634    2.3281   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5473    0.0539    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4136    1.4097    2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1819   -0.2947    2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4108    1.0329    2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0670    0.9509    3.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921    3.3419    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0715    3.0667    3.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9321    3.7100    1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    1.0528   -1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105    5.2081    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150    4.6267    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    3.5505    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018    4.2288   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681    5.6424   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    4.8646   -1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 15 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 42 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
 56 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 63 64  1  1
 63 65  1  0
 63  4  1  0
 12  8  1  0
 24 19  1  0
 32 28  1  0
 39 35  1  0
 53 49  1  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
  2 69  1  0
  2 70  1  0
  3 71  1  0
  3 72  1  0
  4 73  1  6
  8 74  1  1
  9 75  1  0
  9 76  1  0
 10 77  1  0
 10 78  1  0
 11 79  1  0
 11 80  1  0
 15 81  1  1
 16 82  1  6
 17 83  1  0
 17 84  1  0
 17 85  1  0
 18 86  1  0
 18 87  1  0
 20 88  1  0
 21 89  1  0
 22 90  1  0
 23 91  1  0
 24 92  1  0
 25 93  1  0
 28 94  1  1
 29 95  1  0
 29 96  1  0
 30 97  1  0
 30 98  1  0
 31 99  1  0
 31100  1  0
 35101  1  1
 36102  1  0
 36103  1  0
 37104  1  0
 37105  1  0
 38106  1  0
 38107  1  0
 42108  1  1
 43109  1  1
 44110  1  0
 44111  1  0
 44112  1  0
 45113  1  0
 45114  1  0
 45115  1  0
 49116  1  1
 50117  1  0
 50118  1  0
 51119  1  0
 51120  1  0
 52121  1  0
 52122  1  0
 56123  1  1
 57124  1  1
 58125  1  0
 58126  1  0
 58127  1  0
 59128  1  0
 59129  1  0
 59130  1  0
 60131  1  0
 64132  1  0
 64133  1  0
 64134  1  0
 65135  1  0
 65136  1  0
 65137  1  0
M  END
Download

3D SDF for NP0009621 (Pitiprolamide)


  Mrv1652307012120333D          

137142  0  0  0  0            999 V2000
    0.6735    7.6443   -2.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322    6.1589   -2.9975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0899    5.6659   -1.6787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2389    4.1425   -1.6902 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8471    3.4258   -1.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215    2.7262   -1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    1.5661   -2.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713    3.2249   -0.6285 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3853    4.5661   -1.2787 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8071    4.7773   -0.9287 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1449    3.5856   -0.1100 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2325    2.5294   -0.6312 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5626    1.2400   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534    1.0913   -2.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387   -0.0827   -0.4122 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3567   -0.6748    0.3342 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0631   -1.9848    0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9428    0.2844    1.2899 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0989   -0.3055    1.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3705   -0.3311    1.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4035   -0.8603    2.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2474   -1.3567    3.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0123   -1.3381    4.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9572   -0.8070    3.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957   -0.9634   -1.5439 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005   -1.7537   -1.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -1.4487   -2.9139 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -2.9199   -1.1041 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2590   -4.0508   -1.0146 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8038   -5.1401   -1.9633 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8634   -4.3360   -2.8749 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1601   -3.5834   -1.8219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -3.5030   -1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014   -3.1657   -2.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954   -3.7593   -0.2489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1046   -4.4952    0.7631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5384   -5.9497    0.6524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4138   -5.9660   -0.5913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0306   -4.6460   -0.5066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683   -4.2312   -0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0373   -4.6920   -1.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820   -3.2954    0.2940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6696   -4.2417    1.3528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4412   -3.5506    2.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4123   -5.3242    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0396   -2.6432   -0.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3653   -1.3728   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0244   -0.6950   -1.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2215   -0.6222    0.2442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6568   -0.9130   -0.2168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3820    0.3355    0.1292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4082    1.3940    0.4937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1054    0.7967    0.1676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157    1.4620   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0338    2.3666   -1.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    1.2299    0.4044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4170    1.5843    1.8373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3607    0.7502    2.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858    3.0158    2.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875    1.5712   -0.4809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644    2.3519   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398    1.7288   -0.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351    3.8117   -0.4790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4278    4.3643    0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    4.6372   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229    8.0579   -2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863    7.8748   -2.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051    8.0483   -3.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763    5.6245   -3.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254    5.8707   -3.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654    6.0455   -0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630    6.1967   -1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083    4.0095   -2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    3.4030    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418    4.4607   -2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521    5.3569   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9266    5.7014   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4865    4.8489   -1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977    3.3849   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    3.7457    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442   -0.0160    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1610   -0.8906   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -2.0982    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639   -2.1467    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4377   -2.8529    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374    1.2133    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    0.5212    2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807    0.0631    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.8939    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0690   -1.7723    3.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8689   -1.7204    4.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0005   -0.8130    3.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7031   -0.9734   -2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -2.5775   -0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040   -3.6538   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307   -4.4115   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310   -5.5701   -2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480   -5.9520   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583   -5.0337   -3.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960   -3.6747   -3.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   -2.7637    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -4.5068    0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -4.1011    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428   -6.2070    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869   -6.6472    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0918   -6.8064   -0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247   -6.1058   -1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630   -2.6734    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7652   -4.7069    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -4.2354    3.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452   -2.5803    2.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894   -3.4027    2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6408   -6.0247    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9419   -4.9133   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0454   -5.9375    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1113   -0.9934    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6702   -1.1557   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9883   -1.7996    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1008    0.0988    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9962    0.6428   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5232    1.6444    1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5634    2.3281   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5473    0.0539    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4136    1.4097    2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1819   -0.2947    2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4108    1.0329    2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0670    0.9509    3.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921    3.3419    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0715    3.0667    3.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9321    3.7100    1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    1.0528   -1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105    5.2081    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150    4.6267    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    3.5505    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018    4.2288   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681    5.6424   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    4.8646   -1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 56 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  1  0  0  0
 63 65  1  0  0  0  0
 63  4  1  0  0  0  0
 12  8  1  0  0  0  0
 24 19  1  0  0  0  0
 32 28  1  0  0  0  0
 39 35  1  0  0  0  0
 53 49  1  0  0  0  0
  1 66  1  0  0  0  0
  1 67  1  0  0  0  0
  1 68  1  0  0  0  0
  2 69  1  0  0  0  0
  2 70  1  0  0  0  0
  3 71  1  0  0  0  0
  3 72  1  0  0  0  0
  4 73  1  6  0  0  0
  8 74  1  1  0  0  0
  9 75  1  0  0  0  0
  9 76  1  0  0  0  0
 10 77  1  0  0  0  0
 10 78  1  0  0  0  0
 11 79  1  0  0  0  0
 11 80  1  0  0  0  0
 15 81  1  1  0  0  0
 16 82  1  6  0  0  0
 17 83  1  0  0  0  0
 17 84  1  0  0  0  0
 17 85  1  0  0  0  0
 18 86  1  0  0  0  0
 18 87  1  0  0  0  0
 20 88  1  0  0  0  0
 21 89  1  0  0  0  0
 22 90  1  0  0  0  0
 23 91  1  0  0  0  0
 24 92  1  0  0  0  0
 25 93  1  0  0  0  0
 28 94  1  1  0  0  0
 29 95  1  0  0  0  0
 29 96  1  0  0  0  0
 30 97  1  0  0  0  0
 30 98  1  0  0  0  0
 31 99  1  0  0  0  0
 31100  1  0  0  0  0
 35101  1  1  0  0  0
 36102  1  0  0  0  0
 36103  1  0  0  0  0
 37104  1  0  0  0  0
 37105  1  0  0  0  0
 38106  1  0  0  0  0
 38107  1  0  0  0  0
 42108  1  1  0  0  0
 43109  1  1  0  0  0
 44110  1  0  0  0  0
 44111  1  0  0  0  0
 44112  1  0  0  0  0
 45113  1  0  0  0  0
 45114  1  0  0  0  0
 45115  1  0  0  0  0
 49116  1  1  0  0  0
 50117  1  0  0  0  0
 50118  1  0  0  0  0
 51119  1  0  0  0  0
 51120  1  0  0  0  0
 52121  1  0  0  0  0
 52122  1  0  0  0  0
 56123  1  1  0  0  0
 57124  1  1  0  0  0
 58125  1  0  0  0  0
 58126  1  0  0  0  0
 58127  1  0  0  0  0
 59128  1  0  0  0  0
 59129  1  0  0  0  0
 59130  1  0  0  0  0
 60131  1  0  0  0  0
 64132  1  0  0  0  0
 64133  1  0  0  0  0
 64134  1  0  0  0  0
 65135  1  0  0  0  0
 65136  1  0  0  0  0
 65137  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009621

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@@]2([H])N(C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(OC(=O)[C@@]4([H])N(C(=O)[C@@]([H])(N([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)[C@@]5([H])N(C(=O)[C@]1([H])[C@]([H])(C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C5([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C4([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C49H72N6O10/c1-9-17-37-49(7,8)48(63)51-38(29(2)3)43(58)54-26-16-23-36(54)47(62)65-40(30(4)5)45(60)53-25-14-21-34(53)42(57)52-24-13-20-33(52)41(56)50-39(31(6)28-32-18-11-10-12-19-32)44(59)55-27-15-22-35(55)46(61)64-37/h10-12,18-19,29-31,33-40H,9,13-17,20-28H2,1-8H3,(H,50,56)(H,51,63)/t31-,33+,34+,35+,36+,37-,38+,39+,40+/m1/s1

> <INCHI_KEY>
GDQDVTDPOBTBOA-AVSCPADHSA-N

> <FORMULA>
C49H72N6O10

> <MOLECULAR_WEIGHT>
905.147

> <EXACT_MASS>
904.530992542

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
99.57419550335865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,9S,12S,18S,22R,25S,31S,34S)-21,21-dimethyl-31-[(2R)-1-phenylpropan-2-yl]-9,18-bis(propan-2-yl)-22-propyl-10,23-dioxa-1,7,16,19,29,32-hexaazapentacyclo[32.3.0.0^{3,7}.0^{12,16}.0^{25,29}]heptatriacontan-2,8,11,17,20,24,30,33-octone

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.64860500066667

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.63862863034229

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.043776610585047

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8740546440720308

> <JCHEM_POLAR_SURFACE_AREA>
192.04000000000002

> <JCHEM_REFRACTIVITY>
239.74360000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,9S,12S,18S,22R,25S,31S,34S)-9,18-diisopropyl-21,21-dimethyl-31-[(2R)-1-phenylpropan-2-yl]-22-propyl-10,23-dioxa-1,7,16,19,29,32-hexaazapentacyclo[32.3.0.0^{3,7}.0^{12,16}.0^{25,29}]heptatriacontan-2,8,11,17,20,24,30,33-octone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0009621 (Pitiprolamide)

     RDKit          3D

137142  0  0  0  0  0  0  0  0999 V2000
    0.6735    7.6443   -2.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322    6.1589   -2.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    5.6659   -1.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2389    4.1425   -1.6902 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8471    3.4258   -1.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215    2.7262   -1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    1.5661   -2.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713    3.2249   -0.6285 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3853    4.5661   -1.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8071    4.7773   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1449    3.5856   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325    2.5294   -0.6312 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5626    1.2400   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534    1.0913   -2.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387   -0.0827   -0.4122 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3567   -0.6748    0.3342 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0631   -1.9848    0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9428    0.2844    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0989   -0.3055    1.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3705   -0.3311    1.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4035   -0.8603    2.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2474   -1.3567    3.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0123   -1.3381    4.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9572   -0.8070    3.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957   -0.9634   -1.5439 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005   -1.7537   -1.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -1.4487   -2.9139 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -2.9199   -1.1041 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2590   -4.0508   -1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038   -5.1401   -1.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634   -4.3360   -2.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -3.5834   -1.8219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -3.5030   -1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014   -3.1657   -2.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954   -3.7593   -0.2489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1046   -4.4952    0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384   -5.9497    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138   -5.9660   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306   -4.6460   -0.5066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683   -4.2312   -0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0373   -4.6920   -1.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820   -3.2954    0.2940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6696   -4.2417    1.3528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4412   -3.5506    2.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4123   -5.3242    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0396   -2.6432   -0.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3653   -1.3728   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0244   -0.6950   -1.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2215   -0.6222    0.2442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6568   -0.9130   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3820    0.3355    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4082    1.3940    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1054    0.7967    0.1676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157    1.4620   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0338    2.3666   -1.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    1.2299    0.4044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4170    1.5843    1.8373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3607    0.7502    2.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858    3.0158    2.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875    1.5712   -0.4809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644    2.3519   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398    1.7288   -0.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351    3.8117   -0.4790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4278    4.3643    0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    4.6372   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229    8.0579   -2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863    7.8748   -2.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051    8.0483   -3.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763    5.6245   -3.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254    5.8707   -3.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654    6.0455   -0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630    6.1967   -1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083    4.0095   -2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    3.4030    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418    4.4607   -2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521    5.3569   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9266    5.7014   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4865    4.8489   -1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977    3.3849   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    3.7457    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442   -0.0160    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1610   -0.8906   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -2.0982    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639   -2.1467    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4377   -2.8529    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374    1.2133    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    0.5212    2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807    0.0631    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.8939    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0690   -1.7723    3.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8689   -1.7204    4.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0005   -0.8130    3.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7031   -0.9734   -2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -2.5775   -0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040   -3.6538   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307   -4.4115   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310   -5.5701   -2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480   -5.9520   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583   -5.0337   -3.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960   -3.6747   -3.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   -2.7637    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -4.5068    0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -4.1011    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428   -6.2070    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869   -6.6472    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0918   -6.8064   -0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247   -6.1058   -1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630   -2.6734    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7652   -4.7069    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -4.2354    3.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452   -2.5803    2.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894   -3.4027    2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6408   -6.0247    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9419   -4.9133   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0454   -5.9375    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1113   -0.9934    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6702   -1.1557   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9883   -1.7996    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1008    0.0988    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9962    0.6428   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5232    1.6444    1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5634    2.3281   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5473    0.0539    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4136    1.4097    2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1819   -0.2947    2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4108    1.0329    2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0670    0.9509    3.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921    3.3419    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0715    3.0667    3.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9321    3.7100    1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    1.0528   -1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105    5.2081    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150    4.6267    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    3.5505    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018    4.2288   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681    5.6424   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    4.8646   -1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 15 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 42 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
 56 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 63 64  1  1
 63 65  1  0
 63  4  1  0
 12  8  1  0
 24 19  1  0
 32 28  1  0
 39 35  1  0
 53 49  1  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
  2 69  1  0
  2 70  1  0
  3 71  1  0
  3 72  1  0
  4 73  1  6
  8 74  1  1
  9 75  1  0
  9 76  1  0
 10 77  1  0
 10 78  1  0
 11 79  1  0
 11 80  1  0
 15 81  1  1
 16 82  1  6
 17 83  1  0
 17 84  1  0
 17 85  1  0
 18 86  1  0
 18 87  1  0
 20 88  1  0
 21 89  1  0
 22 90  1  0
 23 91  1  0
 24 92  1  0
 25 93  1  0
 28 94  1  1
 29 95  1  0
 29 96  1  0
 30 97  1  0
 30 98  1  0
 31 99  1  0
 31100  1  0
 35101  1  1
 36102  1  0
 36103  1  0
 37104  1  0
 37105  1  0
 38106  1  0
 38107  1  0
 42108  1  1
 43109  1  1
 44110  1  0
 44111  1  0
 44112  1  0
 45113  1  0
 45114  1  0
 45115  1  0
 49116  1  1
 50117  1  0
 50118  1  0
 51119  1  0
 51120  1  0
 52121  1  0
 52122  1  0
 56123  1  1
 57124  1  1
 58125  1  0
 58126  1  0
 58127  1  0
 59128  1  0
 59129  1  0
 59130  1  0
 60131  1  0
 64132  1  0
 64133  1  0
 64134  1  0
 65135  1  0
 65136  1  0
 65137  1  0
M  END
Download

PDB for NP0009621 (Pitiprolamide)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       0.674   7.644  -2.954  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.532   6.159  -2.998  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.090   5.666  -1.679  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.239   4.143  -1.690  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.847   3.426  -1.810  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.922   2.726  -1.552  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.204   1.566  -2.042  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.971   3.225  -0.629  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.385   4.566  -1.279  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.807   4.777  -0.929  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.145   3.586  -0.110  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.232   2.529  -0.631  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.563   1.240  -1.004  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.353   1.091  -2.006  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.139  -0.083  -0.412  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.357  -0.675   0.334  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.063  -1.985   0.983  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.943   0.284   1.290  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.099  -0.306   1.997  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.370  -0.331   1.409  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.403  -0.860   2.149  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.247  -1.357   3.419  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.012  -1.338   4.007  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.957  -0.807   3.273  0.00  0.00           C+0
HETATM   25  N   UNK     0       3.896  -0.963  -1.544  0.00  0.00           N+0
HETATM   26  C   UNK     0       2.801  -1.754  -1.842  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.151  -1.449  -2.914  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.249  -2.920  -1.104  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.259  -4.051  -1.015  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.804  -5.140  -1.963  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.863  -4.336  -2.875  0.00  0.00           C+0
HETATM   32  N   UNK     0       1.160  -3.583  -1.822  0.00  0.00           N+0
HETATM   33  C   UNK     0      -0.203  -3.503  -1.545  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.001  -3.166  -2.512  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.895  -3.759  -0.249  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.105  -4.495   0.763  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.538  -5.950   0.652  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.414  -5.966  -0.591  0.00  0.00           C+0
HETATM   39  N   UNK     0      -2.031  -4.646  -0.507  0.00  0.00           N+0
HETATM   40  C   UNK     0      -3.368  -4.231  -0.633  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.037  -4.692  -1.625  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.082  -3.295   0.294  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.670  -4.242   1.353  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.441  -3.551   2.413  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.412  -5.324   0.647  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.040  -2.643  -0.450  0.00  0.00           O+0
HETATM   47  C   UNK     0      -5.365  -1.373  -0.715  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.024  -0.695  -1.726  0.00  0.00           O+0
HETATM   49  C   UNK     0      -6.221  -0.622   0.244  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.657  -0.913  -0.217  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.382   0.336   0.129  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.408   1.394   0.494  0.00  0.00           C+0
HETATM   53  N   UNK     0      -6.105   0.797   0.168  0.00  0.00           N+0
HETATM   54  C   UNK     0      -4.916   1.462  -0.173  0.00  0.00           C+0
HETATM   55  O   UNK     0      -5.034   2.367  -1.087  0.00  0.00           O+0
HETATM   56  C   UNK     0      -3.572   1.230   0.404  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.417   1.584   1.837  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.361   0.750   2.726  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.786   3.016   2.142  0.00  0.00           C+0
HETATM   60  N   UNK     0      -2.487   1.571  -0.481  0.00  0.00           N+0
HETATM   61  C   UNK     0      -1.364   2.352  -0.396  0.00  0.00           C+0
HETATM   62  O   UNK     0      -0.240   1.729  -0.206  0.00  0.00           O+0
HETATM   63  C   UNK     0      -1.135   3.812  -0.479  0.00  0.00           C+0
HETATM   64  C   UNK     0      -0.428   4.364   0.731  0.00  0.00           C+0
HETATM   65  C   UNK     0      -2.373   4.637  -0.686  0.00  0.00           C+0
HETATM   66  H   UNK     0      -0.223   8.058  -2.436  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.586   7.875  -2.365  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.705   8.048  -3.982  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.476   5.625  -3.166  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.125   5.871  -3.852  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.465   6.045  -0.817  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.063   6.197  -1.662  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.008   4.010  -2.554  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.600   3.403   0.406  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.342   4.461  -2.390  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.752   5.357  -0.896  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.927   5.701  -0.316  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.487   4.849  -1.803  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.198   3.385  -0.255  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.865   3.746   0.968  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.344  -0.016   0.311  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.161  -0.891  -0.432  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.962  -2.098   1.070  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.464  -2.147   1.982  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.438  -2.853   0.377  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.337   1.213   0.820  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.173   0.521   2.068  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.481   0.063   0.409  0.00  0.00           H+0
HETATM   89  H   UNK     0      10.392  -0.894   1.724  0.00  0.00           H+0
HETATM   90  H   UNK     0      10.069  -1.772   3.993  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.869  -1.720   4.999  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.000  -0.813   3.814  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.703  -0.973  -2.256  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.997  -2.578  -0.113  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.204  -3.654  -1.493  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.431  -4.412  -0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.631  -5.570  -2.564  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.248  -5.952  -1.455  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.258  -5.034  -3.430  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.496  -3.675  -3.484  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.258  -2.764   0.108  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.978  -4.507   0.659  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.422  -4.101   1.773  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.143  -6.207   1.540  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.287  -6.647   0.502  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.092  -6.806  -0.495  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.825  -6.106  -1.511  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.363  -2.673   0.852  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.765  -4.707   1.843  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.569  -4.235   3.281  0.00  0.00           H+0
HETATM  111  H   UNK     0      -5.045  -2.580   2.720  0.00  0.00           H+0
HETATM  112  H   UNK     0      -6.489  -3.403   2.019  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.641  -6.025   0.216  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.942  -4.913  -0.233  0.00  0.00           H+0
HETATM  115  H   UNK     0      -6.045  -5.938   1.291  0.00  0.00           H+0
HETATM  116  H   UNK     0      -6.111  -0.993   1.279  0.00  0.00           H+0
HETATM  117  H   UNK     0      -7.670  -1.156  -1.292  0.00  0.00           H+0
HETATM  118  H   UNK     0      -7.988  -1.800   0.364  0.00  0.00           H+0
HETATM  119  H   UNK     0      -9.101   0.099   0.961  0.00  0.00           H+0
HETATM  120  H   UNK     0      -8.996   0.643  -0.764  0.00  0.00           H+0
HETATM  121  H   UNK     0      -7.523   1.644   1.546  0.00  0.00           H+0
HETATM  122  H   UNK     0      -7.563   2.328  -0.105  0.00  0.00           H+0
HETATM  123  H   UNK     0      -3.547   0.054   0.446  0.00  0.00           H+0
HETATM  124  H   UNK     0      -2.414   1.410   2.243  0.00  0.00           H+0
HETATM  125  H   UNK     0      -4.182  -0.295   2.480  0.00  0.00           H+0
HETATM  126  H   UNK     0      -5.411   1.033   2.549  0.00  0.00           H+0
HETATM  127  H   UNK     0      -4.067   0.951   3.777  0.00  0.00           H+0
HETATM  128  H   UNK     0      -4.692   3.342   1.576  0.00  0.00           H+0
HETATM  129  H   UNK     0      -4.072   3.067   3.222  0.00  0.00           H+0
HETATM  130  H   UNK     0      -2.932   3.710   1.997  0.00  0.00           H+0
HETATM  131  H   UNK     0      -2.613   1.053  -1.436  0.00  0.00           H+0
HETATM  132  H   UNK     0      -1.010   5.208   1.214  0.00  0.00           H+0
HETATM  133  H   UNK     0       0.615   4.627   0.591  0.00  0.00           H+0
HETATM  134  H   UNK     0      -0.495   3.551   1.517  0.00  0.00           H+0
HETATM  135  H   UNK     0      -3.302   4.229  -0.329  0.00  0.00           H+0
HETATM  136  H   UNK     0      -2.268   5.642  -0.185  0.00  0.00           H+0
HETATM  137  H   UNK     0      -2.531   4.865  -1.772  0.00  0.00           H+0
CONECT    1    2   66   67   68                                             
CONECT    2    1    3   69   70                                             
CONECT    3    2    4   71   72                                             
CONECT    4    3    5   63   73                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12   74                                             
CONECT    9    8   10   75   76                                             
CONECT   10    9   11   77   78                                             
CONECT   11   10   12   79   80                                             
CONECT   12   11   13    8                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   25   81                                             
CONECT   16   15   17   18   82                                             
CONECT   17   16   83   84   85                                             
CONECT   18   16   19   86   87                                             
CONECT   19   18   20   24                                                  
CONECT   20   19   21   88                                                  
CONECT   21   20   22   89                                                  
CONECT   22   21   23   90                                                  
CONECT   23   22   24   91                                                  
CONECT   24   23   19   92                                                  
CONECT   25   15   26   93                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32   94                                             
CONECT   29   28   30   95   96                                             
CONECT   30   29   31   97   98                                             
CONECT   31   30   32   99  100                                             
CONECT   32   31   33   28                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   39  101                                             
CONECT   36   35   37  102  103                                             
CONECT   37   36   38  104  105                                             
CONECT   38   37   39  106  107                                             
CONECT   39   38   40   35                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   46  108                                             
CONECT   43   42   44   45  109                                             
CONECT   44   43  110  111  112                                             
CONECT   45   43  113  114  115                                             
CONECT   46   42   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   53  116                                             
CONECT   50   49   51  117  118                                             
CONECT   51   50   52  119  120                                             
CONECT   52   51   53  121  122                                             
CONECT   53   52   54   49                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   60  123                                             
CONECT   57   56   58   59  124                                             
CONECT   58   57  125  126  127                                             
CONECT   59   57  128  129  130                                             
CONECT   60   56   61  131                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65    4                                             
CONECT   64   63  132  133  134                                             
CONECT   65   63  135  136  137                                             
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    2                                                            
CONECT   70    2                                                            
CONECT   71    3                                                            
CONECT   72    3                                                            
CONECT   73    4                                                            
CONECT   74    8                                                            
CONECT   75    9                                                            
CONECT   76    9                                                            
CONECT   77   10                                                            
CONECT   78   10                                                            
CONECT   79   11                                                            
CONECT   80   11                                                            
CONECT   81   15                                                            
CONECT   82   16                                                            
CONECT   83   17                                                            
CONECT   84   17                                                            
CONECT   85   17                                                            
CONECT   86   18                                                            
CONECT   87   18                                                            
CONECT   88   20                                                            
CONECT   89   21                                                            
CONECT   90   22                                                            
CONECT   91   23                                                            
CONECT   92   24                                                            
CONECT   93   25                                                            
CONECT   94   28                                                            
CONECT   95   29                                                            
CONECT   96   29                                                            
CONECT   97   30                                                            
CONECT   98   30                                                            
CONECT   99   31                                                            
CONECT  100   31                                                            
CONECT  101   35                                                            
CONECT  102   36                                                            
CONECT  103   36                                                            
CONECT  104   37                                                            
CONECT  105   37                                                            
CONECT  106   38                                                            
CONECT  107   38                                                            
CONECT  108   42                                                            
CONECT  109   43                                                            
CONECT  110   44                                                            
CONECT  111   44                                                            
CONECT  112   44                                                            
CONECT  113   45                                                            
CONECT  114   45                                                            
CONECT  115   45                                                            
CONECT  116   49                                                            
CONECT  117   50                                                            
CONECT  118   50                                                            
CONECT  119   51                                                            
CONECT  120   51                                                            
CONECT  121   52                                                            
CONECT  122   52                                                            
CONECT  123   56                                                            
CONECT  124   57                                                            
CONECT  125   58                                                            
CONECT  126   58                                                            
CONECT  127   58                                                            
CONECT  128   59                                                            
CONECT  129   59                                                            
CONECT  130   59                                                            
CONECT  131   60                                                            
CONECT  132   64                                                            
CONECT  133   64                                                            
CONECT  134   64                                                            
CONECT  135   65                                                            
CONECT  136   65                                                            
CONECT  137   65                                                            
MASTER        0    0    0    0    0    0    0    0  137    0  284    0
END
Download

3D PDB for NP0009621 (Pitiprolamide)

Download
SMILES for NP0009621 (Pitiprolamide)
[H]N1C(=O)[C@@]2([H])N(C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(OC(=O)[C@@]4([H])N(C(=O)[C@@]([H])(N([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)[C@@]5([H])N(C(=O)[C@]1([H])[C@]([H])(C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C5([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C4([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C2([H])[H]
Download
INCHI for NP0009621 (Pitiprolamide)
InChI=1S/C49H72N6O10/c1-9-17-37-49(7,8)48(63)51-38(29(2)3)43(58)54-26-16-23-36(54)47(62)65-40(30(4)5)45(60)53-25-14-21-34(53)42(57)52-24-13-20-33(52)41(56)50-39(31(6)28-32-18-11-10-12-19-32)44(59)55-27-15-22-35(55)46(61)64-37/h10-12,18-19,29-31,33-40H,9,13-17,20-28H2,1-8H3,(H,50,56)(H,51,63)/t31-,33+,34+,35+,36+,37-,38+,39+,40+/m1/s1
Download
View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC49H72N6O10
Average Mass905.1470 Da
Monoisotopic Mass904.53099 Da
IUPAC Name(3S,9S,12S,18S,22R,25S,31S,34S)-21,21-dimethyl-31-[(2R)-1-phenylpropan-2-yl]-9,18-bis(propan-2-yl)-22-propyl-10,23-dioxa-1,7,16,19,29,32-hexaazapentacyclo[32.3.0.0^{3,7}.0^{12,16}.0^{25,29}]heptatriacontan-2,8,11,17,20,24,30,33-octone
Traditional Name(3S,9S,12S,18S,22R,25S,31S,34S)-9,18-diisopropyl-21,21-dimethyl-31-[(2R)-1-phenylpropan-2-yl]-22-propyl-10,23-dioxa-1,7,16,19,29,32-hexaazapentacyclo[32.3.0.0^{3,7}.0^{12,16}.0^{25,29}]heptatriacontan-2,8,11,17,20,24,30,33-octone
CAS Registry NumberNot Available
SMILES
CCC[C@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)C1(C)C)C(C)C)C(C)C)[C@H](C)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C49H72N6O10/c1-9-17-37-49(7,8)48(63)51-38(29(2)3)43(58)54-26-16-23-36(54)47(62)65-40(30(4)5)45(60)53-25-14-21-34(53)42(57)52-24-13-20-33(52)41(56)50-39(31(6)28-32-18-11-10-12-19-32)44(59)55-27-15-22-35(55)46(61)64-37/h10-12,18-19,29-31,33-40H,9,13-17,20-28H2,1-8H3,(H,50,56)(H,51,63)/t31-,33+,34+,35+,36+,37-,38+,39+,40+/m1/s1
InChI KeyGDQDVTDPOBTBOA-AVSCPADHSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Lyngbya majusculaNPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassPeptidomimetics  
Sub ClassDepsipeptides  
Direct ParentCyclic depsipeptides  
Alternative Parents
Substituents
  • Cyclic depsipeptide
    • 

  • Macrolide lactam
    • 

  • Alpha-amino acid ester
    • 

  • Macrolactam
    • 

  • Alpha-amino acid or derivatives
    • 

  • Phenylpropane
    • 

  • Monocyclic benzene moiety
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Benzenoid
    • 

  • Tertiary carboxylic acid amide
    • 

  • Pyrrolidine
    • 

  • Carboxamide group
    • 

  • Carboxylic acid ester
    • 

  • Lactam
    • 

  • Secondary carboxylic acid amide
    • 

  • Lactone
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organopnictogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.93ALOGPS
logP4.65ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)12.04ChemAxon
pKa (Strongest Basic)-0.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area192.04 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity239.74 m³·mol⁻¹ChemAxon
Polarizability99.57 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA008130  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID28288461  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound50993830  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Montaser R, Abboud KA, Paul VJ, Luesch H: Pitiprolamide, a proline-rich dolastatin 16 analogue from the marine cyanobacterium Lyngbya majuscula from Guam. J Nat Prod. 2011 Jan 28;74(1):109-12. doi: 10.1021/np1006839. Epub 2010 Dec 7. [PubMed:21138309  ]