Np mrd loader

Showing NP-Card for Champacyclin (NP0012306)

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Record Information
Version2.0
Created at2021-01-05 21:43:41 UTC
Updated at2021-07-15 17:11:24 UTC
NP-MRD IDNP0012306
Secondary Accession NumbersNone
Natural Product Identification
Common NameChampacyclin
Provided ByNPAtlasNPAtlas Logo
Description Champacyclin is found in Streptomyces. Champacyclin was first documented in 2013 (PMID: 24317473). Based on a literature review very few articles have been published on Champacyclin.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0012306 (Champacyclin)


  Mrv1652307012121593D          

146147  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0012306 (Champacyclin)

     RDKit          3D

146147  0  0  0  0  0  0  0  0999 V2000
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M  END
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3D SDF for NP0012306 (Champacyclin)


  Mrv1652307012121593D          

146147  0  0  0  0            999 V2000
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 50125  1  6  0  0  0
 51126  1  0  0  0  0
 51127  1  0  0  0  0
 51128  1  0  0  0  0
 52129  1  0  0  0  0
 52130  1  0  0  0  0
 53131  1  0  0  0  0
 53132  1  0  0  0  0
 53133  1  0  0  0  0
 54134  1  0  0  0  0
 57135  1  1  0  0  0
 58136  1  0  0  0  0
 58137  1  0  0  0  0
 59138  1  0  0  0  0
 59139  1  0  0  0  0
 60140  1  0  0  0  0
 60141  1  0  0  0  0
 61142  1  0  0  0  0
 61143  1  0  0  0  0
 62144  1  0  0  0  0
 62145  1  0  0  0  0
 63146  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012306

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H81N9O8/c1-12-28(7)37-45(62)50-32(11)41(58)54-38(29(8)13-2)47(64)53-35(25-27(5)6)43(60)52-36(26-33-21-17-16-18-22-33)44(61)56-40(31(10)15-4)48(65)57-39(30(9)14-3)46(63)51-34(42(59)55-37)23-19-20-24-49/h16-18,21-22,27-32,34-40H,12-15,19-20,23-26,49H2,1-11H3,(H,50,62)(H,51,63)(H,52,60)(H,53,64)(H,54,58)(H,55,59)(H,56,61)(H,57,65)/t28-,29-,30-,31-,32+,34-,35+,36+,37+,38-,39-,40-/m0/s1

> <INCHI_KEY>
ARNLSFQSZWTPRF-YOHDJLIISA-N

> <FORMULA>
C48H81N9O8

> <MOLECULAR_WEIGHT>
912.231

> <EXACT_MASS>
911.620810604

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
102.0185341444101

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12R,15R,18S,21R,24R)-3-(4-aminobutyl)-12-benzyl-6,9,18,24-tetrakis[(2S)-butan-2-yl]-21-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosan-2,5,8,11,14,17,20,23-octone

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.8146394023333348

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.002974674022857

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.637458316375143

> <JCHEM_PKA_STRONGEST_BASIC>
10.187073480911453

> <JCHEM_POLAR_SURFACE_AREA>
258.82

> <JCHEM_REFRACTIVITY>
248.3704000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12R,15R,18S,21R,24R)-3-(4-aminobutyl)-12-benzyl-6,9,18,24-tetrakis[(2S)-butan-2-yl]-21-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosan-2,5,8,11,14,17,20,23-octone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0012306 (Champacyclin)

     RDKit          3D

146147  0  0  0  0  0  0  0  0999 V2000
    4.1452   -5.5042    1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970   -4.0112    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819   -3.9299   -0.2838 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5158   -4.5957   -1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808   -2.5524   -0.7118 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6276   -2.6317   -2.0866 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -2.5115   -2.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465   -1.6543   -3.5243 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264   -3.2998   -2.1225 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0460   -4.5943   -2.9389 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2581   -5.4629   -2.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847   -5.3901   -2.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496   -6.6646   -3.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -2.5161   -2.4077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244   -1.6938   -1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1574   -3.7295    3.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9773   -4.0566    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410   -1.1320    0.6360 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9512   -0.1531    2.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8745    0.7890   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1559    0.1347   -0.5185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0515    0.8912    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9490    0.0309   -1.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512    2.0931    1.1047 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4610    4.2116    1.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657    4.1889    0.5782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2236    5.5350    1.2729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3725    6.3898    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082    5.3364    2.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4605    6.7011    3.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0058    4.3403   -0.8523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794    4.0521   -1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243    3.3470   -2.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755    4.5156   -1.3420 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4774    6.0164   -1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032    3.8057   -0.2244 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320    2.6380   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697    1.6126    0.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2069    2.3318   -0.6495 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7384    3.3121   -1.6626 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8111    4.7059   -1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1506    2.8931   -2.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902    3.8978   -3.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323    2.3233    0.4946 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    1.3167    1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149    1.5936    2.6644 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573   -0.0912    1.2177 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8727   -0.3472    2.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136    0.6198    2.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1372    0.4365    3.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7501   -0.9428    2.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8148   -0.9259    3.9925 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895   -0.3596   -0.0922 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399   -1.6221   -0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2825   -2.0565   -1.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672   -6.0762    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042   -5.6872    2.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1472   -5.8789    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297   -3.6121    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620   -3.5050    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -4.5970   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -4.4559   -2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531   -5.6967   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5174   -4.3011   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -2.1981   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253   -2.7990   -2.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176   -3.5561   -1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411   -4.2630   -4.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592   -4.8500   -2.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334   -6.2868   -3.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010   -5.9354   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258   -5.6408   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2943   -6.7931   -3.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010   -6.6535   -4.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   -7.5228   -2.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545   -2.5777   -3.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7952   -1.9436   -0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902   -3.7270    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623   -4.0729   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3637    0.4103    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5813   -1.5582    4.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7247   -1.1106    3.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297    0.4376   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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M  END
Download

PDB for NP0012306 (Champacyclin)

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       4.145  -5.504   1.468  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.997  -4.011   1.138  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.482  -3.930  -0.284  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.516  -4.596  -1.151  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.081  -2.552  -0.712  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.628  -2.632  -2.087  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.330  -2.511  -2.586  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.147  -1.654  -3.524  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.126  -3.300  -2.123  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.046  -4.594  -2.939  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.258  -5.463  -2.773  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.185  -5.390  -2.667  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.250  -6.665  -3.465  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.049  -2.516  -2.408  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.824  -1.694  -1.593  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.744  -0.410  -1.804  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.754  -2.009  -0.500  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.711  -3.476  -0.049  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.676  -3.699   1.050  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.260  -3.534   2.349  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.157  -3.729   3.412  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.455  -4.087   3.154  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.878  -4.254   1.866  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.977  -4.057   0.812  0.00  0.00           C+0
HETATM   25  N   UNK     0      -2.641  -1.132   0.636  0.00  0.00           N+0
HETATM   26  C   UNK     0      -3.490  -0.091   1.037  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.951  -0.153   2.238  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.932   1.082   0.262  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.875   0.789  -0.863  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.156   0.135  -0.519  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.051   0.891   0.426  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.949   0.031  -1.835  0.00  0.00           C+0
HETATM   33  N   UNK     0      -4.551   2.093   1.105  0.00  0.00           N+0
HETATM   34  C   UNK     0      -4.440   3.480   0.906  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.461   4.212   1.001  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.166   4.189   0.578  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.224   5.535   1.273  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.372   6.390   0.835  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.408   5.336   2.788  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.461   6.701   3.440  0.00  0.00           C+0
HETATM   41  N   UNK     0      -3.006   4.340  -0.852  0.00  0.00           N+0
HETATM   42  C   UNK     0      -1.879   4.052  -1.629  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.024   3.347  -2.663  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.476   4.516  -1.342  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.477   6.016  -1.060  0.00  0.00           C+0
HETATM   46  N   UNK     0       0.103   3.806  -0.224  0.00  0.00           N+0
HETATM   47  C   UNK     0       0.832   2.638  -0.174  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.270   1.613   0.371  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.207   2.332  -0.650  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.738   3.312  -1.663  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.811   4.706  -1.105  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.151   2.893  -2.017  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.690   3.898  -3.042  0.00  0.00           C+0
HETATM   54  N   UNK     0       3.132   2.323   0.495  0.00  0.00           N+0
HETATM   55  C   UNK     0       3.326   1.317   1.419  0.00  0.00           C+0
HETATM   56  O   UNK     0       3.115   1.594   2.664  0.00  0.00           O+0
HETATM   57  C   UNK     0       3.757  -0.091   1.218  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.873  -0.347   2.258  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.014   0.620   2.021  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.137   0.437   3.009  0.00  0.00           C+0
HETATM   61  C   UNK     0       7.750  -0.943   2.975  0.00  0.00           C+0
HETATM   62  N   UNK     0       8.815  -0.926   3.993  0.00  0.00           N+0
HETATM   63  N   UNK     0       4.290  -0.360  -0.092  0.00  0.00           N+0
HETATM   64  C   UNK     0       4.240  -1.622  -0.694  0.00  0.00           C+0
HETATM   65  O   UNK     0       5.282  -2.057  -1.303  0.00  0.00           O+0
HETATM   66  H   UNK     0       3.367  -6.076   0.929  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.004  -5.687   2.554  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.147  -5.879   1.164  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.230  -3.612   1.819  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.962  -3.505   1.261  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.565  -4.597  -0.355  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.397  -4.456  -2.223  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.453  -5.697  -0.889  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.517  -4.301  -0.766  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.268  -2.198  -0.035  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.425  -2.799  -2.781  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.218  -3.556  -1.065  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.041  -4.263  -4.024  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.159  -4.850  -2.942  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.233  -6.287  -3.549  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.201  -5.935  -1.777  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.326  -5.641  -1.597  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.094  -4.770  -2.942  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.294  -6.793  -3.825  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.601  -6.654  -4.347  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.060  -7.523  -2.784  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.355  -2.578  -3.438  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.795  -1.944  -0.964  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.690  -3.727   0.232  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.062  -4.073  -0.902  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.258  -3.253   2.642  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.801  -3.591   4.442  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.147  -4.237   3.986  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.909  -4.536   1.698  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.380  -4.205  -0.179  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.782  -1.333   1.243  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.049   1.595  -0.232  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.396   0.222  -1.711  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.158   1.767  -1.383  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.988  -0.896  -0.142  0.00  0.00           H+0
HETATM  101  H   UNK     0      -7.010   0.423   1.431  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.929   1.977   0.407  0.00  0.00           H+0
HETATM  103  H   UNK     0      -8.137   0.735   0.121  0.00  0.00           H+0
HETATM  104  H   UNK     0      -8.026  -0.054  -1.599  0.00  0.00           H+0
HETATM  105  H   UNK     0      -6.615  -0.794  -2.462  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.825   1.006  -2.369  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.109   1.742   1.910  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.307   3.652   1.040  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.243   6.070   1.207  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.189   6.465   1.576  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.957   7.431   0.675  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.808   6.119  -0.139  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.537   4.809   3.180  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.373   4.832   3.012  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.576   6.855   4.091  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.406   6.857   3.999  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.395   7.526   2.680  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.870   4.716  -1.351  0.00  0.00           H+0
HETATM  119  H   UNK     0       0.122   4.407  -2.270  0.00  0.00           H+0
HETATM  120  H   UNK     0      -1.505   6.395  -1.245  0.00  0.00           H+0
HETATM  121  H   UNK     0       0.278   6.501  -1.696  0.00  0.00           H+0
HETATM  122  H   UNK     0      -0.160   6.163  -0.008  0.00  0.00           H+0
HETATM  123  H   UNK     0      -0.079   4.284   0.723  0.00  0.00           H+0
HETATM  124  H   UNK     0       2.164   1.348  -1.155  0.00  0.00           H+0
HETATM  125  H   UNK     0       2.170   3.254  -2.612  0.00  0.00           H+0
HETATM  126  H   UNK     0       2.389   5.416  -1.860  0.00  0.00           H+0
HETATM  127  H   UNK     0       2.224   4.828  -0.175  0.00  0.00           H+0
HETATM  128  H   UNK     0       3.859   5.038  -0.932  0.00  0.00           H+0
HETATM  129  H   UNK     0       4.768   3.024  -1.108  0.00  0.00           H+0
HETATM  130  H   UNK     0       4.185   1.865  -2.432  0.00  0.00           H+0
HETATM  131  H   UNK     0       4.502   3.481  -4.051  0.00  0.00           H+0
HETATM  132  H   UNK     0       4.131   4.874  -2.949  0.00  0.00           H+0
HETATM  133  H   UNK     0       5.753   4.131  -2.889  0.00  0.00           H+0
HETATM  134  H   UNK     0       3.720   3.210   0.630  0.00  0.00           H+0
HETATM  135  H   UNK     0       2.930  -0.787   1.497  0.00  0.00           H+0
HETATM  136  H   UNK     0       4.432  -0.113   3.244  0.00  0.00           H+0
HETATM  137  H   UNK     0       5.201  -1.385   2.249  0.00  0.00           H+0
HETATM  138  H   UNK     0       5.704   1.662   2.045  0.00  0.00           H+0
HETATM  139  H   UNK     0       6.364   0.410   0.968  0.00  0.00           H+0
HETATM  140  H   UNK     0       7.910   1.212   2.729  0.00  0.00           H+0
HETATM  141  H   UNK     0       6.776   0.715   4.008  0.00  0.00           H+0
HETATM  142  H   UNK     0       8.126  -1.179   1.976  0.00  0.00           H+0
HETATM  143  H   UNK     0       6.973  -1.654   3.292  0.00  0.00           H+0
HETATM  144  H   UNK     0       8.581  -1.558   4.763  0.00  0.00           H+0
HETATM  145  H   UNK     0       9.725  -1.111   3.524  0.00  0.00           H+0
HETATM  146  H   UNK     0       4.730   0.438  -0.602  0.00  0.00           H+0
CONECT    1    2   66   67   68                                             
CONECT    2    1    3   69   70                                             
CONECT    3    2    4    5   71                                             
CONECT    4    3   72   73   74                                             
CONECT    5    3    6   64   75                                             
CONECT    6    5    7   76                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14   77                                             
CONECT   10    9   11   12   78                                             
CONECT   11   10   79   80   81                                             
CONECT   12   10   13   82   83                                             
CONECT   13   12   84   85   86                                             
CONECT   14    9   15   87                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   25   88                                             
CONECT   18   17   19   89   90                                             
CONECT   19   18   20   24                                                  
CONECT   20   19   21   91                                                  
CONECT   21   20   22   92                                                  
CONECT   22   21   23   93                                                  
CONECT   23   22   24   94                                                  
CONECT   24   23   19   95                                                  
CONECT   25   17   26   96                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33   97                                             
CONECT   29   28   30   98   99                                             
CONECT   30   29   31   32  100                                             
CONECT   31   30  101  102  103                                             
CONECT   32   30  104  105  106                                             
CONECT   33   28   34  107                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41  108                                             
CONECT   37   36   38   39  109                                             
CONECT   38   37  110  111  112                                             
CONECT   39   37   40  113  114                                             
CONECT   40   39  115  116  117                                             
CONECT   41   36   42  118                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46  119                                             
CONECT   45   44  120  121  122                                             
CONECT   46   44   47  123                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   54  124                                             
CONECT   50   49   51   52  125                                             
CONECT   51   50  126  127  128                                             
CONECT   52   50   53  129  130                                             
CONECT   53   52  131  132  133                                             
CONECT   54   49   55  134                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   63  135                                             
CONECT   58   57   59  136  137                                             
CONECT   59   58   60  138  139                                             
CONECT   60   59   61  140  141                                             
CONECT   61   60   62  142  143                                             
CONECT   62   61  144  145                                                  
CONECT   63   57   64  146                                                  
CONECT   64   63   65    5                                                  
CONECT   65   64                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    2                                                            
CONECT   70    2                                                            
CONECT   71    3                                                            
CONECT   72    4                                                            
CONECT   73    4                                                            
CONECT   74    4                                                            
CONECT   75    5                                                            
CONECT   76    6                                                            
CONECT   77    9                                                            
CONECT   78   10                                                            
CONECT   79   11                                                            
CONECT   80   11                                                            
CONECT   81   11                                                            
CONECT   82   12                                                            
CONECT   83   12                                                            
CONECT   84   13                                                            
CONECT   85   13                                                            
CONECT   86   13                                                            
CONECT   87   14                                                            
CONECT   88   17                                                            
CONECT   89   18                                                            
CONECT   90   18                                                            
CONECT   91   20                                                            
CONECT   92   21                                                            
CONECT   93   22                                                            
CONECT   94   23                                                            
CONECT   95   24                                                            
CONECT   96   25                                                            
CONECT   97   28                                                            
CONECT   98   29                                                            
CONECT   99   29                                                            
CONECT  100   30                                                            
CONECT  101   31                                                            
CONECT  102   31                                                            
CONECT  103   31                                                            
CONECT  104   32                                                            
CONECT  105   32                                                            
CONECT  106   32                                                            
CONECT  107   33                                                            
CONECT  108   36                                                            
CONECT  109   37                                                            
CONECT  110   38                                                            
CONECT  111   38                                                            
CONECT  112   38                                                            
CONECT  113   39                                                            
CONECT  114   39                                                            
CONECT  115   40                                                            
CONECT  116   40                                                            
CONECT  117   40                                                            
CONECT  118   41                                                            
CONECT  119   44                                                            
CONECT  120   45                                                            
CONECT  121   45                                                            
CONECT  122   45                                                            
CONECT  123   46                                                            
CONECT  124   49                                                            
CONECT  125   50                                                            
CONECT  126   51                                                            
CONECT  127   51                                                            
CONECT  128   51                                                            
CONECT  129   52                                                            
CONECT  130   52                                                            
CONECT  131   53                                                            
CONECT  132   53                                                            
CONECT  133   53                                                            
CONECT  134   54                                                            
CONECT  135   57                                                            
CONECT  136   58                                                            
CONECT  137   58                                                            
CONECT  138   59                                                            
CONECT  139   59                                                            
CONECT  140   60                                                            
CONECT  141   60                                                            
CONECT  142   61                                                            
CONECT  143   61                                                            
CONECT  144   62                                                            
CONECT  145   62                                                            
CONECT  146   63                                                            
MASTER        0    0    0    0    0    0    0    0  146    0  294    0
END
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3D PDB for NP0012306 (Champacyclin)

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SMILES for NP0012306 (Champacyclin)
[H]N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
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INCHI for NP0012306 (Champacyclin)
InChI=1S/C48H81N9O8/c1-12-28(7)37-45(62)50-32(11)41(58)54-38(29(8)13-2)47(64)53-35(25-27(5)6)43(60)52-36(26-33-21-17-16-18-22-33)44(61)56-40(31(10)15-4)48(65)57-39(30(9)14-3)46(63)51-34(42(59)55-37)23-19-20-24-49/h16-18,21-22,27-32,34-40H,12-15,19-20,23-26,49H2,1-11H3,(H,50,62)(H,51,63)(H,52,60)(H,53,64)(H,54,58)(H,55,59)(H,56,61)(H,57,65)/t28-,29-,30-,31-,32+,34-,35+,36+,37+,38-,39-,40-/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC48H81N9O8
Average Mass912.2310 Da
Monoisotopic Mass911.62081 Da
IUPAC Name(3S,6S,9S,12R,15R,18S,21R,24R)-3-(4-aminobutyl)-12-benzyl-6,9,18,24-tetrakis[(2S)-butan-2-yl]-21-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosan-2,5,8,11,14,17,20,23-octone
Traditional Name(3S,6S,9S,12R,15R,18S,21R,24R)-3-(4-aminobutyl)-12-benzyl-6,9,18,24-tetrakis[(2S)-butan-2-yl]-21-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosan-2,5,8,11,14,17,20,23-octone
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](C)NC1=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChI Identifier
InChI=1S/C48H81N9O8/c1-12-28(7)37-45(62)50-32(11)41(58)54-38(29(8)13-2)47(64)53-35(25-27(5)6)43(60)52-36(26-33-21-17-16-18-22-33)44(61)56-40(31(10)15-4)48(65)57-39(30(9)14-3)46(63)51-34(42(59)55-37)23-19-20-24-49/h16-18,21-22,27-32,34-40H,12-15,19-20,23-26,49H2,1-11H3,(H,50,62)(H,51,63)(H,52,60)(H,53,64)(H,54,58)(H,55,59)(H,56,61)(H,57,65)/t28-,29-,30-,31-,32+,34-,35+,36+,37+,38-,39-,40-/m0/s1
InChI KeyARNLSFQSZWTPRF-YOHDJLIISA-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
StreptomycesNPAtlas
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
logP3.29ALOGPS
logP3.81ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)11.64ChemAxon
pKa (Strongest Basic)10.19ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area258.82 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity248.37 m³·mol⁻¹ChemAxon
Polarizability102.02 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA016630  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID30771373  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139587727  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Pesic A, Baumann HI, Kleinschmidt K, Ensle P, Wiese J, Sussmuth RD, Imhoff JF: Champacyclin, a new cyclic octapeptide from Streptomyces strain C42 isolated from the Baltic Sea. Mar Drugs. 2013 Dec 2;11(12):4834-57. doi: 10.3390/md11124834. [PubMed:24317473  ]