Np mrd loader

Showing NP-Card for Boromycin (NP0021549)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2021-01-06 06:50:32 UTC
Updated at2021-07-15 17:36:39 UTC
NP-MRD IDNP0021549
Secondary Accession NumbersNone
Natural Product Identification
Common NameBoromycin
Provided ByNPAtlasNPAtlas Logo
Description Boromycin is found in Streptomyces antibioticus. Boromycin was first documented in 1971 (PMID: 5131791). Based on a literature review very few articles have been published on (1R,5S,7Z,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-5-[(1R)-1-[(2-amino-3-methylbutanoyl)oxy]ethyl]-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boraheptacyclo[17.17.1.1¹,³³.1²,¹⁹.1¹³,¹⁷.1²⁴,²⁷.0¹⁷,²¹]Hentetracont-7-en-19-uide.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0021549 (Boromycin)


  Mrv1652307042108003D          

135141  0  0  0  0            999 V2000
    8.0067   -3.6472    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6705   -3.1398   -0.4099 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4676   -3.9432   -1.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9926   -1.6694   -0.5086 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3709   -1.3735   -0.2757 N   0  0  1  0  0  0  0  0  0  0  0  0
    7.0831   -0.9155    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5564   -0.0993    1.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077   -1.0566    0.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8217   -0.3335    1.2229 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9991   -1.2423    2.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853    0.5865    0.3282 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2557    1.6434    1.1194 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1386    2.8225    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213    4.0338    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205    4.4187    2.0041 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9038    5.3169    2.0022 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1868    5.3283    0.6817 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0216    6.6608    0.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163    4.7200    0.8258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0920    5.8572    1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259    3.6596    1.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    4.1734   -0.5153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7017    5.1357   -1.0767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5053    4.4828   -2.1479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0908    3.0987   -2.5059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9777    3.0520   -3.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160    2.2383   -1.3459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1767    2.9054   -0.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927    1.2193   -1.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929    0.1500   -0.8618 B   0  5  1  0  0  4  0  0  0  0  0  0
   -0.0446    0.2924    0.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920   -0.7104    0.0207 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9212   -0.1704   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813    0.2456   -2.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481   -0.0907   -0.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379   -1.8141   -0.5685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7226   -2.2790    0.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389   -3.3517    0.2228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6446   -4.5299   -0.1253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0635   -4.1100   -1.4634 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8469   -2.9366   -1.1104 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6798   -2.6813   -2.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533   -3.6734    1.3782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6483   -2.3980    2.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135   -4.6919    2.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6968   -4.2979    0.8760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3939   -5.1612   -0.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7694   -3.3639    0.4391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9325   -3.2919    1.3978 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1152   -2.5238    0.8480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6783   -1.4265   -0.0284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0527   -0.2710    0.7836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7280    0.5834   -0.4601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2803    1.8543   -0.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9051    2.1270   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235    3.0562    0.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314    1.3922   -0.9237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3474    0.3045   -0.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0274    0.4538   -1.1753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7666    0.2048   -2.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6674   -0.6989   -0.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702   -1.1745   -1.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7621   -4.4669    0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   -4.0526    1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3753   -2.8053    1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5997   -3.2789   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2215   -5.0187   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1669   -3.7336   -2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5497   -3.8391   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172   -1.3472   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6585   -0.5101   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5508   -1.2048    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4561    0.3043    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300   -1.6350    2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099   -2.0310    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608   -0.6407    2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    1.1523   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9161    1.8924    1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.3366    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143    2.6898   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712    4.7925   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    4.9797    2.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264    3.5672    2.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504    6.3446    2.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    4.9868    2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206    4.8341   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657    6.9609   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696    6.7396    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813    5.5530    1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650    6.2237    2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    4.0804    2.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9774    2.8944    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    3.1643    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808    4.1919   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083    5.5713   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454    5.9854   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076    4.4777   -1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749    5.0896   -3.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9871    2.6168   -3.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354    2.6591   -4.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914    4.0777   -3.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    2.3729   -3.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308   -1.0572    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934   -3.1993   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467   -4.5846    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1215   -5.4977   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -4.9103   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713   -3.6610   -2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065   -3.2964   -0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707   -2.2886   -2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -2.1992   -3.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392   -3.7174   -2.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -2.0694    2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143   -2.5126    2.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   -1.5729    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465   -4.6646    3.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7594   -5.7038    1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486   -4.4364    2.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482   -4.9299    1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2422   -5.5836   -0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2080   -3.7712   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3553   -2.3770    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3157   -4.3401    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7031   -2.8951    2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7110   -2.1370    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7779   -3.2175    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9835   -1.7516   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8802    0.1879    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1929   -0.5473    1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9679   -0.0371   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4374    1.0942   -1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7219    1.2858   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6962    0.3248   -3.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0256    0.9496   -2.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3673   -0.8081   -2.8325 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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
  9 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 30 29  1  6  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
 32 36  1  0  0  0  0
 36 37  1  1  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  1  0  0  0  0
 41 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 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  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 53 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 36 62  1  0  0  0  0
 35 11  1  0  0  0  0
 41 36  1  0  0  0  0
 61 51  1  0  0  0  0
 28 22  1  0  0  0  0
 58 30  1  0  0  0  0
 57 27  1  0  0  0  0
 62 30  1  0  0  0  0
  1 63  1  0  0  0  0
  1 64  1  0  0  0  0
  1 65  1  0  0  0  0
  2 66  1  6  0  0  0
  3 67  1  0  0  0  0
  3 68  1  0  0  0  0
  3 69  1  0  0  0  0
  4 70  1  6  0  0  0
  5 71  1  0  0  0  0
  5 72  1  0  0  0  0
  9 73  1  1  0  0  0
 10 74  1  0  0  0  0
 10 75  1  0  0  0  0
 10 76  1  0  0  0  0
 11 77  1  6  0  0  0
 12 78  1  0  0  0  0
 12 79  1  0  0  0  0
 13 80  1  0  0  0  0
 14 81  1  0  0  0  0
 15 82  1  0  0  0  0
 15 83  1  0  0  0  0
 16 84  1  0  0  0  0
 16 85  1  0  0  0  0
 17 86  1  6  0  0  0
 18 87  1  0  0  0  0
 20 88  1  0  0  0  0
 20 89  1  0  0  0  0
 20 90  1  0  0  0  0
 21 91  1  0  0  0  0
 21 92  1  0  0  0  0
 21 93  1  0  0  0  0
 22 94  1  6  0  0  0
 23 95  1  0  0  0  0
 23 96  1  0  0  0  0
 24 97  1  0  0  0  0
 24 98  1  0  0  0  0
 25 99  1  6  0  0  0
 26100  1  0  0  0  0
 26101  1  0  0  0  0
 26102  1  0  0  0  0
 32103  1  1  0  0  0
 38104  1  6  0  0  0
 39105  1  0  0  0  0
 39106  1  0  0  0  0
 40107  1  0  0  0  0
 40108  1  0  0  0  0
 41109  1  1  0  0  0
 42110  1  0  0  0  0
 42111  1  0  0  0  0
 42112  1  0  0  0  0
 44113  1  0  0  0  0
 44114  1  0  0  0  0
 44115  1  0  0  0  0
 45116  1  0  0  0  0
 45117  1  0  0  0  0
 45118  1  0  0  0  0
 46119  1  1  0  0  0
 47120  1  0  0  0  0
 48121  1  0  0  0  0
 48122  1  0  0  0  0
 49123  1  0  0  0  0
 49124  1  0  0  0  0
 50125  1  0  0  0  0
 50126  1  0  0  0  0
 51127  1  6  0  0  0
 52128  1  0  0  0  0
 52129  1  0  0  0  0
 53130  1  6  0  0  0
 57131  1  6  0  0  0
 59132  1  6  0  0  0
 60133  1  0  0  0  0
 60134  1  0  0  0  0
 60135  1  0  0  0  0
M  CHG  1  30  -1
M  END
Download

3D MOL for NP0021549 (Boromycin)

     RDKit          3D

135141  0  0  0  0  0  0  0  0999 V2000
    8.0067   -3.6472    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6705   -3.1398   -0.4099 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4676   -3.9432   -1.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9926   -1.6694   -0.5086 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3709   -1.3735   -0.2757 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0831   -0.9155    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5564   -0.0993    1.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077   -1.0566    0.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8217   -0.3335    1.2229 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9991   -1.2423    2.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853    0.5865    0.3282 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2557    1.6434    1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386    2.8225    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213    4.0338    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205    4.4187    2.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038    5.3169    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    5.3283    0.6817 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0216    6.6608    0.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163    4.7200    0.8258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0920    5.8572    1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259    3.6596    1.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    4.1734   -0.5153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7017    5.1357   -1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053    4.4828   -2.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0908    3.0987   -2.5059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9777    3.0520   -3.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160    2.2383   -1.3459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1767    2.9054   -0.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927    1.2193   -1.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929    0.1500   -0.8618 B   0  0  1  0  0  4  0  0  0  0  0  0
   -0.0446    0.2924    0.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920   -0.7104    0.0207 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9212   -0.1704   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813    0.2456   -2.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481   -0.0907   -0.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379   -1.8141   -0.5685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7226   -2.2790    0.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389   -3.3517    0.2228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6446   -4.5299   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635   -4.1100   -1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -2.9366   -1.1104 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6798   -2.6813   -2.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533   -3.6734    1.3782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6483   -2.3980    2.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135   -4.6919    2.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6968   -4.2979    0.8760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3939   -5.1612   -0.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7694   -3.3639    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9325   -3.2919    1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1152   -2.5238    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6783   -1.4265   -0.0284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0527   -0.2710    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7280    0.5834   -0.4601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2803    1.8543   -0.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9051    2.1270   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235    3.0562    0.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314    1.3922   -0.9237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3474    0.3045   -0.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0274    0.4538   -1.1753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7666    0.2048   -2.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6674   -0.6989   -0.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702   -1.1745   -1.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7621   -4.4669    0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   -4.0526    1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3753   -2.8053    1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5997   -3.2789   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2215   -5.0187   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1669   -3.7336   -2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5497   -3.8391   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172   -1.3472   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6585   -0.5101   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5508   -1.2048    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4561    0.3043    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300   -1.6350    2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099   -2.0310    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608   -0.6407    2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    1.1523   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9161    1.8924    1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.3366    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143    2.6898   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712    4.7925   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    4.9797    2.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264    3.5672    2.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504    6.3446    2.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    4.9868    2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206    4.8341   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657    6.9609   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696    6.7396    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813    5.5530    1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650    6.2237    2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    4.0804    2.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9774    2.8944    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    3.1643    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808    4.1919   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083    5.5713   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454    5.9854   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076    4.4777   -1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749    5.0896   -3.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9871    2.6168   -3.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354    2.6591   -4.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914    4.0777   -3.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    2.3729   -3.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308   -1.0572    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934   -3.1993   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467   -4.5846    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1215   -5.4977   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -4.9103   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713   -3.6610   -2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065   -3.2964   -0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707   -2.2886   -2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -2.1992   -3.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392   -3.7174   -2.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -2.0694    2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143   -2.5126    2.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   -1.5729    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465   -4.6646    3.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7594   -5.7038    1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486   -4.4364    2.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482   -4.9299    1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2422   -5.5836   -0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2080   -3.7712   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3553   -2.3770    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3157   -4.3401    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7031   -2.8951    2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7110   -2.1370    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7779   -3.2175    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9835   -1.7516   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8802    0.1879    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1929   -0.5473    1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9679   -0.0371   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4374    1.0942   -1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7219    1.2858   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6962    0.3248   -3.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0256    0.9496   -2.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3673   -0.8081   -2.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  1
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  1
 27 29  1  0
 30 29  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 32 36  1  0
 36 37  1  1
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 38 43  1  0
 43 44  1  1
 43 45  1  0
 43 46  1  0
 46 47  1  0
 46 48  1  0
 48 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  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 53 59  1  0
 59 60  1  0
 59 61  1  0
 36 62  1  0
 35 11  1  0
 41 36  1  0
 61 51  1  0
 28 22  1  0
 58 30  1  0
 57 27  1  0
 62 30  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  2 66  1  6
  3 67  1  0
  3 68  1  0
  3 69  1  0
  4 70  1  6
  5 71  1  0
  5 72  1  0
  9 73  1  1
 10 74  1  0
 10 75  1  0
 10 76  1  0
 11 77  1  6
 12 78  1  0
 12 79  1  0
 13 80  1  0
 14 81  1  0
 15 82  1  0
 15 83  1  0
 16 84  1  0
 16 85  1  0
 17 86  1  6
 18 87  1  0
 20 88  1  0
 20 89  1  0
 20 90  1  0
 21 91  1  0
 21 92  1  0
 21 93  1  0
 22 94  1  6
 23 95  1  0
 23 96  1  0
 24 97  1  0
 24 98  1  0
 25 99  1  6
 26100  1  0
 26101  1  0
 26102  1  0
 32103  1  1
 38104  1  6
 39105  1  0
 39106  1  0
 40107  1  0
 40108  1  0
 41109  1  1
 42110  1  0
 42111  1  0
 42112  1  0
 44113  1  0
 44114  1  0
 44115  1  0
 45116  1  0
 45117  1  0
 45118  1  0
 46119  1  1
 47120  1  0
 48121  1  0
 48122  1  0
 49123  1  0
 49124  1  0
 50125  1  0
 50126  1  0
 51127  1  6
 52128  1  0
 52129  1  0
 53130  1  6
 57131  1  6
 59132  1  6
 60133  1  0
 60134  1  0
 60135  1  0
M  CHG  1  30  -1
M  END
Download

3D SDF for NP0021549 (Boromycin)


  Mrv1652307042108003D          

135141  0  0  0  0            999 V2000
    8.0067   -3.6472    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6705   -3.1398   -0.4099 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4676   -3.9432   -1.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9926   -1.6694   -0.5086 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3709   -1.3735   -0.2757 N   0  0  1  0  0  0  0  0  0  0  0  0
    7.0831   -0.9155    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5564   -0.0993    1.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077   -1.0566    0.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8217   -0.3335    1.2229 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9991   -1.2423    2.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853    0.5865    0.3282 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2557    1.6434    1.1194 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1386    2.8225    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213    4.0338    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205    4.4187    2.0041 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9038    5.3169    2.0022 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1868    5.3283    0.6817 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0216    6.6608    0.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163    4.7200    0.8258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0920    5.8572    1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259    3.6596    1.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    4.1734   -0.5153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7017    5.1357   -1.0767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5053    4.4828   -2.1479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0908    3.0987   -2.5059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9777    3.0520   -3.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160    2.2383   -1.3459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1767    2.9054   -0.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927    1.2193   -1.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929    0.1500   -0.8618 B   0  5  1  0  0  4  0  0  0  0  0  0
   -0.0446    0.2924    0.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920   -0.7104    0.0207 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9212   -0.1704   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813    0.2456   -2.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481   -0.0907   -0.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379   -1.8141   -0.5685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7226   -2.2790    0.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389   -3.3517    0.2228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6446   -4.5299   -0.1253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0635   -4.1100   -1.4634 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8469   -2.9366   -1.1104 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6798   -2.6813   -2.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533   -3.6734    1.3782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6483   -2.3980    2.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135   -4.6919    2.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6968   -4.2979    0.8760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3939   -5.1612   -0.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7694   -3.3639    0.4391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9325   -3.2919    1.3978 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1152   -2.5238    0.8480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6783   -1.4265   -0.0284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0527   -0.2710    0.7836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7280    0.5834   -0.4601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2803    1.8543   -0.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9051    2.1270   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235    3.0562    0.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314    1.3922   -0.9237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3474    0.3045   -0.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0274    0.4538   -1.1753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7666    0.2048   -2.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6674   -0.6989   -0.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702   -1.1745   -1.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7621   -4.4669    0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   -4.0526    1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3753   -2.8053    1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5997   -3.2789   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2215   -5.0187   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1669   -3.7336   -2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5497   -3.8391   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172   -1.3472   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6585   -0.5101   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5508   -1.2048    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4561    0.3043    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300   -1.6350    2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099   -2.0310    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608   -0.6407    2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    1.1523   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9161    1.8924    1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.3366    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143    2.6898   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712    4.7925   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    4.9797    2.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264    3.5672    2.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504    6.3446    2.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    4.9868    2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206    4.8341   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657    6.9609   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696    6.7396    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813    5.5530    1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650    6.2237    2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    4.0804    2.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9774    2.8944    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    3.1643    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808    4.1919   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083    5.5713   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454    5.9854   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076    4.4777   -1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749    5.0896   -3.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9871    2.6168   -3.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354    2.6591   -4.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914    4.0777   -3.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    2.3729   -3.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308   -1.0572    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934   -3.1993   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467   -4.5846    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1215   -5.4977   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -4.9103   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713   -3.6610   -2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065   -3.2964   -0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707   -2.2886   -2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -2.1992   -3.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392   -3.7174   -2.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -2.0694    2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143   -2.5126    2.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   -1.5729    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465   -4.6646    3.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7594   -5.7038    1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486   -4.4364    2.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482   -4.9299    1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2422   -5.5836   -0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2080   -3.7712   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3553   -2.3770    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3157   -4.3401    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7031   -2.8951    2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7110   -2.1370    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7779   -3.2175    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9835   -1.7516   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8802    0.1879    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1929   -0.5473    1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9679   -0.0371   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4374    1.0942   -1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7219    1.2858   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6962    0.3248   -3.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0256    0.9496   -2.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3673   -0.8081   -2.8325 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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
  9 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 30 29  1  6  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
 32 36  1  0  0  0  0
 36 37  1  1  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  1  0  0  0  0
 41 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 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  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 53 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 36 62  1  0  0  0  0
 35 11  1  0  0  0  0
 41 36  1  0  0  0  0
 61 51  1  0  0  0  0
 28 22  1  0  0  0  0
 58 30  1  0  0  0  0
 57 27  1  0  0  0  0
 62 30  1  0  0  0  0
  1 63  1  0  0  0  0
  1 64  1  0  0  0  0
  1 65  1  0  0  0  0
  2 66  1  6  0  0  0
  3 67  1  0  0  0  0
  3 68  1  0  0  0  0
  3 69  1  0  0  0  0
  4 70  1  6  0  0  0
  5 71  1  0  0  0  0
  5 72  1  0  0  0  0
  9 73  1  1  0  0  0
 10 74  1  0  0  0  0
 10 75  1  0  0  0  0
 10 76  1  0  0  0  0
 11 77  1  6  0  0  0
 12 78  1  0  0  0  0
 12 79  1  0  0  0  0
 13 80  1  0  0  0  0
 14 81  1  0  0  0  0
 15 82  1  0  0  0  0
 15 83  1  0  0  0  0
 16 84  1  0  0  0  0
 16 85  1  0  0  0  0
 17 86  1  6  0  0  0
 18 87  1  0  0  0  0
 20 88  1  0  0  0  0
 20 89  1  0  0  0  0
 20 90  1  0  0  0  0
 21 91  1  0  0  0  0
 21 92  1  0  0  0  0
 21 93  1  0  0  0  0
 22 94  1  6  0  0  0
 23 95  1  0  0  0  0
 23 96  1  0  0  0  0
 24 97  1  0  0  0  0
 24 98  1  0  0  0  0
 25 99  1  6  0  0  0
 26100  1  0  0  0  0
 26101  1  0  0  0  0
 26102  1  0  0  0  0
 32103  1  1  0  0  0
 38104  1  6  0  0  0
 39105  1  0  0  0  0
 39106  1  0  0  0  0
 40107  1  0  0  0  0
 40108  1  0  0  0  0
 41109  1  1  0  0  0
 42110  1  0  0  0  0
 42111  1  0  0  0  0
 42112  1  0  0  0  0
 44113  1  0  0  0  0
 44114  1  0  0  0  0
 44115  1  0  0  0  0
 45116  1  0  0  0  0
 45117  1  0  0  0  0
 45118  1  0  0  0  0
 46119  1  1  0  0  0
 47120  1  0  0  0  0
 48121  1  0  0  0  0
 48122  1  0  0  0  0
 49123  1  0  0  0  0
 49124  1  0  0  0  0
 50125  1  0  0  0  0
 50126  1  0  0  0  0
 51127  1  6  0  0  0
 52128  1  0  0  0  0
 52129  1  0  0  0  0
 53130  1  6  0  0  0
 57131  1  6  0  0  0
 59132  1  6  0  0  0
 60133  1  0  0  0  0
 60134  1  0  0  0  0
 60135  1  0  0  0  0
M  CHG  1  30  -1
M  END
> <DATABASE_ID>
NP0021549

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])[C@]([H])(OC(=O)[C@@]2([H])O[B@-]34O[C@@]([H])(C(=O)O[C@@]5([H])C([H])([H])[C@]([H])(O[C@]5([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]5([H])O[C@]2(O3)[C@]([H])(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]2(O4)O[C@@]([H])(C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H73BNO15/c1-24(2)36(47)39(50)54-27(5)30-16-12-11-13-17-32(48)42(7,8)34-21-19-26(4)45(57-34)38-41(52)56-31-23-29(53-28(31)6)15-14-18-33(49)43(9,10)35-22-20-25(3)44(58-35)37(40(51)55-30)59-46(60-38,61-44)62-45/h11-12,24-38,48-49H,13-23,47H2,1-10H3/q-1/b12-11-/t25-,26-,27-,28-,29-,30+,31+,32+,33-,34+,35+,36+,37-,38+,44+,45+,46+/m1/s1

> <INCHI_KEY>
OOBFYEMEQCZLJL-WIHWYPJVSA-N

> <FORMULA>
C45H73BNO15

> <MOLECULAR_WEIGHT>
878.88

> <EXACT_MASS>
878.507874

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
95.33601993249654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,7Z,11S,13S,16R,17R,19S,21R,24S,25R,27R,31R,33S,36R)-5-[(1R)-1-{[(2S)-2-amino-3-methylbutanoyl]oxy}ethyl]-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boraheptacyclo[17.17.1.1^{1,33}.1^{2,19}.1^{13,17}.1^{24,27}.0^{17,21}]hentetracont-7-en-19-uide

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
5.031500000000003

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.937252243820655

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.335131760715207

> <JCHEM_PKA_STRONGEST_BASIC>
7.477603163927127

> <JCHEM_POLAR_SURFACE_AREA>
209.98999999999998

> <JCHEM_REFRACTIVITY>
217.76110000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,7Z,11S,13S,16R,17R,19S,21R,24S,25R,27R,31R,33S,36R)-5-[(1R)-1-{[(2S)-2-amino-3-methylbutanoyl]oxy}ethyl]-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boraheptacyclo[17.17.1.1^{1,33}.1^{2,19}.1^{13,17}.1^{24,27}.0^{17,21}]hentetracont-7-en-19-uide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0021549 (Boromycin)

     RDKit          3D

135141  0  0  0  0  0  0  0  0999 V2000
    8.0067   -3.6472    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6705   -3.1398   -0.4099 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4676   -3.9432   -1.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9926   -1.6694   -0.5086 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3709   -1.3735   -0.2757 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0831   -0.9155    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5564   -0.0993    1.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077   -1.0566    0.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8217   -0.3335    1.2229 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9991   -1.2423    2.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853    0.5865    0.3282 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2557    1.6434    1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386    2.8225    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213    4.0338    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205    4.4187    2.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038    5.3169    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    5.3283    0.6817 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0216    6.6608    0.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163    4.7200    0.8258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0920    5.8572    1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259    3.6596    1.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    4.1734   -0.5153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7017    5.1357   -1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053    4.4828   -2.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0908    3.0987   -2.5059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9777    3.0520   -3.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160    2.2383   -1.3459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1767    2.9054   -0.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927    1.2193   -1.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929    0.1500   -0.8618 B   0  0  1  0  0  4  0  0  0  0  0  0
   -0.0446    0.2924    0.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920   -0.7104    0.0207 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9212   -0.1704   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813    0.2456   -2.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481   -0.0907   -0.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379   -1.8141   -0.5685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7226   -2.2790    0.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389   -3.3517    0.2228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6446   -4.5299   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635   -4.1100   -1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -2.9366   -1.1104 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6798   -2.6813   -2.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533   -3.6734    1.3782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6483   -2.3980    2.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135   -4.6919    2.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6968   -4.2979    0.8760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3939   -5.1612   -0.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7694   -3.3639    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9325   -3.2919    1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1152   -2.5238    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6783   -1.4265   -0.0284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0527   -0.2710    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7280    0.5834   -0.4601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2803    1.8543   -0.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9051    2.1270   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235    3.0562    0.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314    1.3922   -0.9237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3474    0.3045   -0.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0274    0.4538   -1.1753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7666    0.2048   -2.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6674   -0.6989   -0.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702   -1.1745   -1.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7621   -4.4669    0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   -4.0526    1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3753   -2.8053    1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5997   -3.2789   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2215   -5.0187   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1669   -3.7336   -2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5497   -3.8391   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172   -1.3472   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6585   -0.5101   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5508   -1.2048    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4561    0.3043    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300   -1.6350    2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099   -2.0310    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608   -0.6407    2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    1.1523   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9161    1.8924    1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.3366    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143    2.6898   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712    4.7925   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    4.9797    2.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264    3.5672    2.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504    6.3446    2.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    4.9868    2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206    4.8341   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657    6.9609   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696    6.7396    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813    5.5530    1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650    6.2237    2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    4.0804    2.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9774    2.8944    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    3.1643    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808    4.1919   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083    5.5713   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454    5.9854   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076    4.4777   -1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749    5.0896   -3.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9871    2.6168   -3.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354    2.6591   -4.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914    4.0777   -3.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    2.3729   -3.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308   -1.0572    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934   -3.1993   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467   -4.5846    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1215   -5.4977   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -4.9103   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713   -3.6610   -2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065   -3.2964   -0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707   -2.2886   -2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -2.1992   -3.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392   -3.7174   -2.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -2.0694    2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143   -2.5126    2.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   -1.5729    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465   -4.6646    3.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7594   -5.7038    1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486   -4.4364    2.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482   -4.9299    1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2422   -5.5836   -0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2080   -3.7712   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3553   -2.3770    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3157   -4.3401    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7031   -2.8951    2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7110   -2.1370    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7779   -3.2175    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9835   -1.7516   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8802    0.1879    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1929   -0.5473    1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9679   -0.0371   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4374    1.0942   -1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7219    1.2858   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6962    0.3248   -3.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0256    0.9496   -2.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3673   -0.8081   -2.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  1
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  1
 27 29  1  0
 30 29  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 32 36  1  0
 36 37  1  1
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 38 43  1  0
 43 44  1  1
 43 45  1  0
 43 46  1  0
 46 47  1  0
 46 48  1  0
 48 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  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 53 59  1  0
 59 60  1  0
 59 61  1  0
 36 62  1  0
 35 11  1  0
 41 36  1  0
 61 51  1  0
 28 22  1  0
 58 30  1  0
 57 27  1  0
 62 30  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  2 66  1  6
  3 67  1  0
  3 68  1  0
  3 69  1  0
  4 70  1  6
  5 71  1  0
  5 72  1  0
  9 73  1  1
 10 74  1  0
 10 75  1  0
 10 76  1  0
 11 77  1  6
 12 78  1  0
 12 79  1  0
 13 80  1  0
 14 81  1  0
 15 82  1  0
 15 83  1  0
 16 84  1  0
 16 85  1  0
 17 86  1  6
 18 87  1  0
 20 88  1  0
 20 89  1  0
 20 90  1  0
 21 91  1  0
 21 92  1  0
 21 93  1  0
 22 94  1  6
 23 95  1  0
 23 96  1  0
 24 97  1  0
 24 98  1  0
 25 99  1  6
 26100  1  0
 26101  1  0
 26102  1  0
 32103  1  1
 38104  1  6
 39105  1  0
 39106  1  0
 40107  1  0
 40108  1  0
 41109  1  1
 42110  1  0
 42111  1  0
 42112  1  0
 44113  1  0
 44114  1  0
 44115  1  0
 45116  1  0
 45117  1  0
 45118  1  0
 46119  1  1
 47120  1  0
 48121  1  0
 48122  1  0
 49123  1  0
 49124  1  0
 50125  1  0
 50126  1  0
 51127  1  6
 52128  1  0
 52129  1  0
 53130  1  6
 57131  1  6
 59132  1  6
 60133  1  0
 60134  1  0
 60135  1  0
M  CHG  1  30  -1
M  END
Download

PDB for NP0021549 (Boromycin)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       8.007  -3.647   0.967  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.670  -3.140  -0.410  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.468  -3.943  -1.413  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.993  -1.669  -0.509  0.00  0.00           C+0
HETATM    5  N   UNK     0       9.371  -1.373  -0.276  0.00  0.00           N+0
HETATM    6  C   UNK     0       7.083  -0.916   0.393  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.556  -0.099   1.243  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.708  -1.057   0.357  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.822  -0.334   1.223  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.999  -1.242   2.070  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.985   0.587   0.328  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.256   1.643   1.119  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.139   2.822   0.198  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.421   4.034   0.604  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.120   4.419   2.004  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.904   5.317   2.002  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.187   5.328   0.682  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.022   6.661   0.301  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.216   4.720   0.826  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.092   5.857   1.325  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.226   3.660   1.897  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.712   4.173  -0.515  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.702   5.136  -1.077  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.505   4.483  -2.148  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.091   3.099  -2.506  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.978   3.052  -3.533  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.716   2.238  -1.346  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.177   2.905  -0.284  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.893   1.219  -1.847  0.00  0.00           O+0
HETATM   30  B   UNK     0      -0.993   0.150  -0.862  0.00  0.00           B-1
HETATM   31  O   UNK     0      -0.045   0.292   0.231  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.892  -0.710   0.021  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.921  -0.170  -0.890  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.481   0.246  -2.026  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.248  -0.091  -0.610  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.038  -1.814  -0.569  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.723  -2.279   0.495  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.539  -3.352   0.223  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.645  -4.530  -0.125  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.064  -4.110  -1.463  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.847  -2.937  -1.110  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.680  -2.681  -2.319  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.453  -3.673   1.378  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.648  -2.398   2.143  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.714  -4.692   2.258  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.697  -4.298   0.876  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.394  -5.161  -0.174  0.00  0.00           O+0
HETATM   48  C   UNK     0      -4.769  -3.364   0.439  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.933  -3.292   1.398  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.115  -2.524   0.848  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.678  -1.427  -0.028  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.053  -0.271   0.784  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.728   0.583  -0.460  0.00  0.00           C+0
HETATM   54  O   UNK     0      -5.280   1.854  -0.155  0.00  0.00           O+0
HETATM   55  C   UNK     0      -3.905   2.127  -0.130  0.00  0.00           C+0
HETATM   56  O   UNK     0      -3.523   3.056   0.623  0.00  0.00           O+0
HETATM   57  C   UNK     0      -2.931   1.392  -0.924  0.00  0.00           C+0
HETATM   58  O   UNK     0      -2.347   0.305  -0.327  0.00  0.00           O+0
HETATM   59  C   UNK     0      -7.027   0.454  -1.175  0.00  0.00           C+0
HETATM   60  C   UNK     0      -6.767   0.205  -2.652  0.00  0.00           C+0
HETATM   61  O   UNK     0      -7.667  -0.699  -0.670  0.00  0.00           O+0
HETATM   62  O   UNK     0      -0.770  -1.175  -1.444  0.00  0.00           O+0
HETATM   63  H   UNK     0       8.762  -4.467   0.926  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.053  -4.053   1.411  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.375  -2.805   1.603  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.600  -3.279  -0.680  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.222  -5.019  -1.207  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.167  -3.734  -2.458  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.550  -3.839  -1.305  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.717  -1.347  -1.551  0.00  0.00           H+0
HETATM   71  H   UNK     0       9.659  -0.510  -0.778  0.00  0.00           H+0
HETATM   72  H   UNK     0       9.551  -1.205   0.749  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.456   0.304   1.859  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.630  -1.635   2.872  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.510  -2.031   1.455  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.161  -0.641   2.496  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.784   1.152  -0.252  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.916   1.892   1.979  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.246   1.337   1.412  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.814   2.690  -0.841  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.871   4.793  -0.031  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.033   4.980   2.364  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.026   3.567   2.697  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.250   6.345   2.298  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.248   4.987   2.833  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.721   4.834  -0.138  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.866   6.961  -0.096  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.070   6.740   0.643  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.081   5.553   1.660  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.565   6.224   2.255  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.577   4.080   2.883  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.977   2.894   1.619  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.767   3.164   2.025  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.181   4.192  -1.190  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.408   5.571  -0.342  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.145   5.985  -1.521  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.608   4.478  -1.897  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.475   5.090  -3.100  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.987   2.617  -3.000  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.335   2.659  -4.525  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.591   4.078  -3.769  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.159   2.373  -3.224  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.331  -1.057   0.988  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.193  -3.199  -0.675  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.247  -4.585   0.563  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.121  -5.498  -0.114  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.471  -4.910  -1.975  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.871  -3.661  -2.113  0.00  0.00           H+0
HETATM  109  H   UNK     0       1.506  -3.296  -0.297  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.671  -2.289  -2.033  0.00  0.00           H+0
HETATM  111  H   UNK     0       1.185  -2.199  -3.158  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.939  -3.717  -2.723  0.00  0.00           H+0
HETATM  113  H   UNK     0      -1.682  -2.069   2.564  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.414  -2.513   2.962  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.038  -1.573   1.518  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.147  -4.665   3.294  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.759  -5.704   1.807  0.00  0.00           H+0
HETATM  118  H   UNK     0      -0.649  -4.436   2.380  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.148  -4.930   1.702  0.00  0.00           H+0
HETATM  120  H   UNK     0      -4.242  -5.584  -0.467  0.00  0.00           H+0
HETATM  121  H   UNK     0      -5.208  -3.771  -0.509  0.00  0.00           H+0
HETATM  122  H   UNK     0      -4.355  -2.377   0.152  0.00  0.00           H+0
HETATM  123  H   UNK     0      -6.316  -4.340   1.560  0.00  0.00           H+0
HETATM  124  H   UNK     0      -5.703  -2.895   2.382  0.00  0.00           H+0
HETATM  125  H   UNK     0      -7.711  -2.137   1.699  0.00  0.00           H+0
HETATM  126  H   UNK     0      -7.778  -3.217   0.259  0.00  0.00           H+0
HETATM  127  H   UNK     0      -5.984  -1.752  -0.844  0.00  0.00           H+0
HETATM  128  H   UNK     0      -6.880   0.188   1.324  0.00  0.00           H+0
HETATM  129  H   UNK     0      -5.193  -0.547   1.361  0.00  0.00           H+0
HETATM  130  H   UNK     0      -4.968  -0.037  -1.006  0.00  0.00           H+0
HETATM  131  H   UNK     0      -3.437   1.094  -1.880  0.00  0.00           H+0
HETATM  132  H   UNK     0      -7.722   1.286  -1.076  0.00  0.00           H+0
HETATM  133  H   UNK     0      -7.696   0.325  -3.228  0.00  0.00           H+0
HETATM  134  H   UNK     0      -6.026   0.950  -2.997  0.00  0.00           H+0
HETATM  135  H   UNK     0      -6.367  -0.808  -2.833  0.00  0.00           H+0
CONECT    1    2   63   64   65                                             
CONECT    2    1    3    4   66                                             
CONECT    3    2   67   68   69                                             
CONECT    4    2    5    6   70                                             
CONECT    5    4   71   72                                                  
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11   73                                             
CONECT   10    9   74   75   76                                             
CONECT   11    9   12   35   77                                             
CONECT   12   11   13   78   79                                             
CONECT   13   12   14   80                                                  
CONECT   14   13   15   81                                                  
CONECT   15   14   16   82   83                                             
CONECT   16   15   17   84   85                                             
CONECT   17   16   18   19   86                                             
CONECT   18   17   87                                                       
CONECT   19   17   20   21   22                                             
CONECT   20   19   88   89   90                                             
CONECT   21   19   91   92   93                                             
CONECT   22   19   23   28   94                                             
CONECT   23   22   24   95   96                                             
CONECT   24   23   25   97   98                                             
CONECT   25   24   26   27   99                                             
CONECT   26   25  100  101  102                                             
CONECT   27   25   28   29   57                                             
CONECT   28   27   22                                                       
CONECT   29   27   30                                                       
CONECT   30   29   31   58   62                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   36  103                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   11                                                       
CONECT   36   32   37   62   41                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   43  104                                             
CONECT   39   38   40  105  106                                             
CONECT   40   39   41  107  108                                             
CONECT   41   40   42   36  109                                             
CONECT   42   41  110  111  112                                             
CONECT   43   38   44   45   46                                             
CONECT   44   43  113  114  115                                             
CONECT   45   43  116  117  118                                             
CONECT   46   43   47   48  119                                             
CONECT   47   46  120                                                       
CONECT   48   46   49  121  122                                             
CONECT   49   48   50  123  124                                             
CONECT   50   49   51  125  126                                             
CONECT   51   50   52   61  127                                             
CONECT   52   51   53  128  129                                             
CONECT   53   52   54   59  130                                             
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   27  131                                             
CONECT   58   57   30                                                       
CONECT   59   53   60   61  132                                             
CONECT   60   59  133  134  135                                             
CONECT   61   59   51                                                       
CONECT   62   36   30                                                       
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    2                                                            
CONECT   67    3                                                            
CONECT   68    3                                                            
CONECT   69    3                                                            
CONECT   70    4                                                            
CONECT   71    5                                                            
CONECT   72    5                                                            
CONECT   73    9                                                            
CONECT   74   10                                                            
CONECT   75   10                                                            
CONECT   76   10                                                            
CONECT   77   11                                                            
CONECT   78   12                                                            
CONECT   79   12                                                            
CONECT   80   13                                                            
CONECT   81   14                                                            
CONECT   82   15                                                            
CONECT   83   15                                                            
CONECT   84   16                                                            
CONECT   85   16                                                            
CONECT   86   17                                                            
CONECT   87   18                                                            
CONECT   88   20                                                            
CONECT   89   20                                                            
CONECT   90   20                                                            
CONECT   91   21                                                            
CONECT   92   21                                                            
CONECT   93   21                                                            
CONECT   94   22                                                            
CONECT   95   23                                                            
CONECT   96   23                                                            
CONECT   97   24                                                            
CONECT   98   24                                                            
CONECT   99   25                                                            
CONECT  100   26                                                            
CONECT  101   26                                                            
CONECT  102   26                                                            
CONECT  103   32                                                            
CONECT  104   38                                                            
CONECT  105   39                                                            
CONECT  106   39                                                            
CONECT  107   40                                                            
CONECT  108   40                                                            
CONECT  109   41                                                            
CONECT  110   42                                                            
CONECT  111   42                                                            
CONECT  112   42                                                            
CONECT  113   44                                                            
CONECT  114   44                                                            
CONECT  115   44                                                            
CONECT  116   45                                                            
CONECT  117   45                                                            
CONECT  118   45                                                            
CONECT  119   46                                                            
CONECT  120   47                                                            
CONECT  121   48                                                            
CONECT  122   48                                                            
CONECT  123   49                                                            
CONECT  124   49                                                            
CONECT  125   50                                                            
CONECT  126   50                                                            
CONECT  127   51                                                            
CONECT  128   52                                                            
CONECT  129   52                                                            
CONECT  130   53                                                            
CONECT  131   57                                                            
CONECT  132   59                                                            
CONECT  133   60                                                            
CONECT  134   60                                                            
CONECT  135   60                                                            
MASTER        0    0    0    0    0    0    0    0  135    0  282    0
END
Download

3D PDB for NP0021549 (Boromycin)

Download
SMILES for NP0021549 (Boromycin)
[H]O[C@@]1([H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])[C@]([H])(OC(=O)[C@@]2([H])O[B@-]34O[C@@]([H])(C(=O)O[C@@]5([H])C([H])([H])[C@]([H])(O[C@]5([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]5([H])O[C@]2(O3)[C@]([H])(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]2(O4)O[C@@]([H])(C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
Download
INCHI for NP0021549 (Boromycin)
InChI=1S/C45H73BNO15/c1-24(2)36(47)39(50)54-27(5)30-16-12-11-13-17-32(48)42(7,8)34-21-19-26(4)45(57-34)38-41(52)56-31-23-29(53-28(31)6)15-14-18-33(49)43(9,10)35-22-20-25(3)44(58-35)37(40(51)55-30)59-46(60-38,61-44)62-45/h11-12,24-38,48-49H,13-23,47H2,1-10H3/q-1/b12-11-/t25-,26-,27-,28-,29-,30+,31+,32+,33-,34+,35+,36+,37-,38+,44+,45+,46+/m1/s1
Download
View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC45H73BNO15
Average Mass878.8800 Da
Monoisotopic Mass878.50787 Da
IUPAC Name(1R,2S,5S,7Z,11S,13S,16R,17R,19S,21R,24S,25R,27R,31R,33S,36R)-5-[(1R)-1-{[(2S)-2-amino-3-methylbutanoyl]oxy}ethyl]-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boraheptacyclo[17.17.1.1^{1,33}.1^{2,19}.1^{13,17}.1^{24,27}.0^{17,21}]hentetracont-7-en-19-uide
Traditional Name(1R,2S,5S,7Z,11S,13S,16R,17R,19S,21R,24S,25R,27R,31R,33S,36R)-5-[(1R)-1-{[(2S)-2-amino-3-methylbutanoyl]oxy}ethyl]-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boraheptacyclo[17.17.1.1^{1,33}.1^{2,19}.1^{13,17}.1^{24,27}.0^{17,21}]hentetracont-7-en-19-uide
CAS Registry NumberNot Available
SMILES
CC(C)C(N)C(=O)O[C@H](C)[C@@H]1C\C=C/CC[C@H](O)C(C)(C)[C@@H]2CC[C@@H](C)[C@@]3(O[B-]45O[C@H]3C(=O)O[C@H]3C[C@@H](CCC[C@@H](O)C(C)(C)[C@@H]6CC[C@@H](C)[C@@](O4)(O6)C(O5)C(=O)O1)O[C@@H]3C)O2
InChI Identifier
InChI=1S/C45H73BNO15/c1-24(2)36(47)39(50)54-27(5)30-16-12-11-13-17-32(48)42(7,8)34-21-19-26(4)45(57-34)38-41(52)56-31-23-29(53-28(31)6)15-14-18-33(49)43(9,10)35-22-20-25(3)44(58-35)37(40(51)55-30)59-46(60-38,61-44)62-45/h11-12,24-38,48-49H,13-23,47H2,1-10H3/q-1/b12-11-/t25-,26-,27-,28-,29-,30+,31+,32+,33-,34+,35+,36?,37?,38+,44+,45+,46?/m1/s1
InChI KeyOOBFYEMEQCZLJL-WIHWYPJVSA-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
Streptomyces antibioticusNPAtlas
Chemical Taxonomy
ClassificationNot classified
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
logP4.63ALOGPS
logP5.03ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)14.34ChemAxon
pKa (Strongest Basic)7.48ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area209.99 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity217.76 m³·mol⁻¹ChemAxon
Polarizability95.34 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA020024  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78443821  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20054852  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Dunitz JD, Hawley DM, Miklos D, White DN, Berlin Y, Marusic R, Prelog V: Structure of boromycin. Helv Chim Acta. 1971;54(6):1709-13. doi: 10.1002/hlca.19710540624. [PubMed:5131791  ]