Np mrd loader

Showing NP-Card for Cystargamide (NP0012946)

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Record Information
Version2.0
Created at2021-01-05 22:28:20 UTC
Updated at2021-07-15 17:13:09 UTC
NP-MRD IDNP0012946
Secondary Accession NumbersNone
Natural Product Identification
Common NameCystargamide
Provided ByNPAtlasNPAtlas Logo
Description Cystargamide is found in Kitasatospora cystarginea. Cystargamide was first documented in 2014 (PMID: 24927492). Based on a literature review very few articles have been published on CHEMBL3299159.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0012946 (Cystargamide)


  Mrv1652307012122003D          

128133  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0012946 (Cystargamide)

     RDKit          3D

128133  0  0  0  0  0  0  0  0999 V2000
   12.2277    0.7449   -2.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4449    2.0660   -1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5433    1.8830   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4308    1.2447    0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0885    1.8196    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3196    2.0319   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9097    2.5626   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0012946 (Cystargamide)


  Mrv1652307012122003D          

128133  0  0  0  0            999 V2000
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   -7.9338    1.7137    1.4831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8295    1.0861    0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1757    1.2548    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8395    0.4505   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1364   -0.5190   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8440   -1.3055   -2.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7953   -0.6682   -0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1020    0.1213    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2140    1.2037   -1.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4372    1.6793   -1.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312    2.1450   -1.7350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310    2.7711   -0.9331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7426    4.0268   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4834    4.9143   -1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0031    6.0778   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7819    6.3848    0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2997    7.5666    1.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396    5.5079    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5155    4.3250    1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947    1.9409    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8747    0.8370    0.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196    2.3790    0.4956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017    3.0276   -0.2859 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1768    2.6916    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0641    3.0265   -0.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    2.0912    1.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    0.7499    1.7163 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7669    0.7321    3.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1657    0.6573   -2.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5189   -0.1060   -1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8450    0.6475   -3.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5082    2.3808   -1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8090    2.8451   -2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7418    2.9144    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5133    1.2996    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3448    0.1510    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7760    1.1318    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1807    2.8177    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4536    1.1962    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7712    2.8787   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2659    1.1598   -1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    2.7325   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0457    3.4898    0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995    1.7081    1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178    1.3244   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.5789   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447    0.2643    2.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215   -2.9032    2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197   -1.6336   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472   -3.4882   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611   -3.8112   -1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155   -4.6664    1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833   -6.7067    2.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799   -8.0468    2.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470   -7.3232    1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1247   -5.3594    0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059   -1.8677    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339   -3.4762   -1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4011   -4.6670   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3650   -5.0046   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1261   -3.5664   -2.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1651   -0.8957   -3.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0845   -0.6735   -2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9607   -0.7832    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0012946

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)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@]2([H])O[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C(O[H])C([H])=C12)C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C49H59N7O13/c1-3-4-5-6-10-13-38-43(69-38)49(67)55-41-27(2)68-40(61)26-51-47(65)42(29-14-16-31(57)17-15-29)56-46(64)37(23-30-25-50-34-19-18-32(58)24-33(30)34)53-44(62)35(20-21-39(59)60)52-45(63)36(54-48(41)66)22-28-11-8-7-9-12-28/h7-9,11-12,14-19,24-25,27,35-38,41-43,50,57-58H,3-6,10,13,20-23,26H2,1-2H3,(H,51,65)(H,52,63)(H,53,62)(H,54,66)(H,55,67)(H,56,64)(H,59,60)/t27-,35+,36+,37+,38+,41+,42+,43-/m1/s1

> <INCHI_KEY>
DMHJDKJBUGFFAY-XWILHKPASA-N

> <FORMULA>
C49H59N7O13

> <MOLECULAR_WEIGHT>
954.047

> <EXACT_MASS>
953.417084988

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
100.69037171048447

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(6S,9S,12S,15S,18S,19R)-15-benzyl-18-[(2R,3S)-3-heptyloxirane-2-amido]-9-[(5-hydroxy-1H-indol-3-yl)methyl]-6-(4-hydroxyphenyl)-19-methyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-12-yl]propanoic acid

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
2.869961331333333

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.209409753515763

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.023123495527204

> <JCHEM_PKA_STRONGEST_BASIC>
-5.507900619406418

> <JCHEM_POLAR_SURFACE_AREA>
306.97999999999996

> <JCHEM_REFRACTIVITY>
245.52270000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(6S,9S,12S,15S,18S,19R)-15-benzyl-18-[(2R,3S)-3-heptyloxirane-2-amido]-9-[(5-hydroxy-1H-indol-3-yl)methyl]-6-(4-hydroxyphenyl)-19-methyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-12-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0012946 (Cystargamide)

     RDKit          3D

128133  0  0  0  0  0  0  0  0999 V2000
   12.2277    0.7449   -2.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4449    2.0660   -1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5433    1.8830   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4308    1.2447    0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0885    1.8196    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3196    2.0319   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9097    2.5626   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1837    1.5677    0.5581 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9851    0.2886    0.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8341    1.1195    0.0605 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8051    0.6948    1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1861    0.5564    2.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744    0.4558    0.6645 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204    0.0288    1.6915 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4382   -1.4655    1.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849   -2.0572    1.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -2.2705    1.5979 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3632   -2.4507    0.5327 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8610   -3.6878   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0012946 (Cystargamide)

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      12.228   0.745  -2.342  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.445   2.066  -1.627  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.543   1.883  -0.148  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.431   1.245   0.565  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.088   1.820   0.622  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.320   2.032  -0.649  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.910   2.563  -0.310  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.184   1.568   0.558  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.985   0.289   0.037  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.834   1.119   0.061  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.805   0.695   1.044  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.186   0.556   2.235  0.00  0.00           O+0
HETATM   13  N   UNK     0       3.474   0.456   0.665  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.520   0.029   1.692  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.438  -1.466   1.695  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.585  -2.057   1.813  0.00  0.00           O+0
HETATM   17  N   UNK     0       1.331  -2.271   1.598  0.00  0.00           N+0
HETATM   18  C   UNK     0       0.363  -2.451   0.533  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.861  -3.688  -0.238  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.903  -4.871   0.624  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.006  -5.260   1.357  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.920  -6.395   2.139  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.764  -7.160   2.215  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.331  -6.776   1.487  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.232  -5.648   0.716  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.985  -2.723   1.099  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.955  -3.285   2.262  0.00  0.00           O+0
HETATM   28  N   UNK     0      -2.232  -2.444   0.529  0.00  0.00           N+0
HETATM   29  C   UNK     0      -2.732  -2.844  -0.767  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.871  -3.761  -0.549  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.555  -4.316  -1.738  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.738  -5.153  -2.627  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.546  -5.387  -2.359  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.299  -5.681  -3.765  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.971  -1.612  -1.535  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.812  -1.075  -1.831  0.00  0.00           O+0
HETATM   37  N   UNK     0      -4.091  -0.949  -1.981  0.00  0.00           N+0
HETATM   38  C   UNK     0      -5.195  -0.272  -1.361  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.657  -0.716  -0.031  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.787   0.150   0.409  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.711   1.172   1.343  0.00  0.00           C+0
HETATM   42  N   UNK     0      -7.934   1.714   1.483  0.00  0.00           N+0
HETATM   43  C   UNK     0      -8.829   1.086   0.670  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.176   1.255   0.445  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.839   0.451  -0.459  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.136  -0.519  -1.128  0.00  0.00           C+0
HETATM   47  O   UNK     0     -10.844  -1.306  -2.029  0.00  0.00           O+0
HETATM   48  C   UNK     0      -8.795  -0.668  -0.887  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.102   0.121   0.012  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.214   1.204  -1.536  0.00  0.00           C+0
HETATM   51  O   UNK     0      -6.437   1.679  -1.490  0.00  0.00           O+0
HETATM   52  N   UNK     0      -4.231   2.145  -1.735  0.00  0.00           N+0
HETATM   53  C   UNK     0      -3.231   2.771  -0.933  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.743   4.027  -0.270  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.483   4.914  -1.009  0.00  0.00           C+0
HETATM   56  C   UNK     0      -5.003   6.078  -0.487  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.782   6.385   0.833  0.00  0.00           C+0
HETATM   58  O   UNK     0      -5.300   7.567   1.400  0.00  0.00           O+0
HETATM   59  C   UNK     0      -4.040   5.508   1.594  0.00  0.00           C+0
HETATM   60  C   UNK     0      -3.515   4.325   1.049  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.495   1.941   0.026  0.00  0.00           C+0
HETATM   62  O   UNK     0      -2.875   0.837   0.505  0.00  0.00           O+0
HETATM   63  N   UNK     0      -1.220   2.379   0.496  0.00  0.00           N+0
HETATM   64  C   UNK     0      -0.202   3.028  -0.286  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.177   2.692   0.133  0.00  0.00           C+0
HETATM   66  O   UNK     0       2.064   3.026  -0.735  0.00  0.00           O+0
HETATM   67  O   UNK     0       1.429   2.091   1.324  0.00  0.00           O+0
HETATM   68  C   UNK     0       1.234   0.750   1.716  0.00  0.00           C+0
HETATM   69  C   UNK     0       0.767   0.732   3.195  0.00  0.00           C+0
HETATM   70  H   UNK     0      11.166   0.657  -2.691  0.00  0.00           H+0
HETATM   71  H   UNK     0      12.519  -0.106  -1.685  0.00  0.00           H+0
HETATM   72  H   UNK     0      12.845   0.648  -3.257  0.00  0.00           H+0
HETATM   73  H   UNK     0      13.508   2.381  -1.971  0.00  0.00           H+0
HETATM   74  H   UNK     0      11.809   2.845  -2.001  0.00  0.00           H+0
HETATM   75  H   UNK     0      12.742   2.914   0.305  0.00  0.00           H+0
HETATM   76  H   UNK     0      13.513   1.300   0.010  0.00  0.00           H+0
HETATM   77  H   UNK     0      11.345   0.151   0.240  0.00  0.00           H+0
HETATM   78  H   UNK     0      11.776   1.132   1.654  0.00  0.00           H+0
HETATM   79  H   UNK     0      10.181   2.818   1.178  0.00  0.00           H+0
HETATM   80  H   UNK     0       9.454   1.196   1.316  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.771   2.879  -1.206  0.00  0.00           H+0
HETATM   82  H   UNK     0       9.266   1.160  -1.298  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.348   2.732  -1.246  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.046   3.490   0.276  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.300   1.708   1.655  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.518   1.324  -0.989  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.189   0.579  -0.318  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.045   0.264   2.681  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.121  -2.903   2.449  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.420  -1.634  -0.177  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.947  -3.488  -0.520  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.361  -3.811  -1.204  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.916  -4.666   1.303  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.783  -6.707   2.716  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.680  -8.047   2.822  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.247  -7.323   1.508  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.125  -5.359   0.141  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.906  -1.868   1.122  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.934  -3.476  -1.281  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.401  -4.667  -0.031  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.589  -3.403   0.198  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.365  -5.005  -1.343  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.126  -3.566  -2.328  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.274  -5.977  -3.822  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.165  -0.896  -3.069  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.085  -0.674  -2.030  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.961  -0.783   0.786  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.138  -1.727  -0.108  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.787   1.447   1.848  0.00  0.00           H+0
HETATM  110  H   UNK     0      -8.204   2.509   2.118  0.00  0.00           H+0
HETATM  111  H   UNK     0     -10.727   2.009   0.966  0.00  0.00           H+0
HETATM  112  H   UNK     0     -11.916   0.573  -0.650  0.00  0.00           H+0
HETATM  113  H   UNK     0     -10.376  -2.045  -2.558  0.00  0.00           H+0
HETATM  114  H   UNK     0      -8.265  -1.443  -1.428  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.215   2.549  -2.763  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.395   3.203  -1.584  0.00  0.00           H+0
HETATM  117  H   UNK     0      -4.652   4.650  -2.070  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.584   6.761  -1.084  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.714   8.388   1.354  0.00  0.00           H+0
HETATM  120  H   UNK     0      -3.838   5.709   2.647  0.00  0.00           H+0
HETATM  121  H   UNK     0      -2.938   3.637   1.629  0.00  0.00           H+0
HETATM  122  H   UNK     0      -0.991   2.222   1.519  0.00  0.00           H+0
HETATM  123  H   UNK     0      -0.380   2.755  -1.359  0.00  0.00           H+0
HETATM  124  H   UNK     0      -0.351   4.154  -0.234  0.00  0.00           H+0
HETATM  125  H   UNK     0       0.414   0.324   1.102  0.00  0.00           H+0
HETATM  126  H   UNK     0       0.296   1.699   3.471  0.00  0.00           H+0
HETATM  127  H   UNK     0       0.065  -0.094   3.322  0.00  0.00           H+0
HETATM  128  H   UNK     0       1.636   0.560   3.855  0.00  0.00           H+0
CONECT    1    2   70   71   72                                             
CONECT    2    1    3   73   74                                             
CONECT    3    2    4   75   76                                             
CONECT    4    3    5   77   78                                             
CONECT    5    4    6   79   80                                             
CONECT    6    5    7   81   82                                             
CONECT    7    6    8   83   84                                             
CONECT    8    7    9   10   85                                             
CONECT    9    8   10                                                       
CONECT   10    9   11    8   86                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   87                                                  
CONECT   14   13   15   68   88                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   89                                                  
CONECT   18   17   19   26   90                                             
CONECT   19   18   20   91   92                                             
CONECT   20   19   21   25                                                  
CONECT   21   20   22   93                                                  
CONECT   22   21   23   94                                                  
CONECT   23   22   24   95                                                  
CONECT   24   23   25   96                                                  
CONECT   25   24   20   97                                                  
CONECT   26   18   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   98                                                  
CONECT   29   28   30   35   99                                             
CONECT   30   29   31  100  101                                             
CONECT   31   30   32  102  103                                             
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32  104                                                       
CONECT   35   29   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38  105                                                  
CONECT   38   37   39   50  106                                             
CONECT   39   38   40  107  108                                             
CONECT   40   39   41   49                                                  
CONECT   41   40   42  109                                                  
CONECT   42   41   43  110                                                  
CONECT   43   42   44   49                                                  
CONECT   44   43   45  111                                                  
CONECT   45   44   46  112                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46  113                                                       
CONECT   48   46   49  114                                                  
CONECT   49   48   40   43                                                  
CONECT   50   38   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53  115                                                  
CONECT   53   52   54   61  116                                             
CONECT   54   53   55   60                                                  
CONECT   55   54   56  117                                                  
CONECT   56   55   57  118                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57  119                                                       
CONECT   59   57   60  120                                                  
CONECT   60   59   54  121                                                  
CONECT   61   53   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64  122                                                  
CONECT   64   63   65  123  124                                             
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   69   14  125                                             
CONECT   69   68  126  127  128                                             
CONECT   70    1                                                            
CONECT   71    1                                                            
CONECT   72    1                                                            
CONECT   73    2                                                            
CONECT   74    2                                                            
CONECT   75    3                                                            
CONECT   76    3                                                            
CONECT   77    4                                                            
CONECT   78    4                                                            
CONECT   79    5                                                            
CONECT   80    5                                                            
CONECT   81    6                                                            
CONECT   82    6                                                            
CONECT   83    7                                                            
CONECT   84    7                                                            
CONECT   85    8                                                            
CONECT   86   10                                                            
CONECT   87   13                                                            
CONECT   88   14                                                            
CONECT   89   17                                                            
CONECT   90   18                                                            
CONECT   91   19                                                            
CONECT   92   19                                                            
CONECT   93   21                                                            
CONECT   94   22                                                            
CONECT   95   23                                                            
CONECT   96   24                                                            
CONECT   97   25                                                            
CONECT   98   28                                                            
CONECT   99   29                                                            
CONECT  100   30                                                            
CONECT  101   30                                                            
CONECT  102   31                                                            
CONECT  103   31                                                            
CONECT  104   34                                                            
CONECT  105   37                                                            
CONECT  106   38                                                            
CONECT  107   39                                                            
CONECT  108   39                                                            
CONECT  109   41                                                            
CONECT  110   42                                                            
CONECT  111   44                                                            
CONECT  112   45                                                            
CONECT  113   47                                                            
CONECT  114   48                                                            
CONECT  115   52                                                            
CONECT  116   53                                                            
CONECT  117   55                                                            
CONECT  118   56                                                            
CONECT  119   58                                                            
CONECT  120   59                                                            
CONECT  121   60                                                            
CONECT  122   63                                                            
CONECT  123   64                                                            
CONECT  124   64                                                            
CONECT  125   68                                                            
CONECT  126   69                                                            
CONECT  127   69                                                            
CONECT  128   69                                                            
MASTER        0    0    0    0    0    0    0    0  128    0  266    0
END
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3D PDB for NP0012946 (Cystargamide)

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SMILES for NP0012946 (Cystargamide)
[H]OC(=O)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@]2([H])O[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C(O[H])C([H])=C12)C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
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INCHI for NP0012946 (Cystargamide)
InChI=1S/C49H59N7O13/c1-3-4-5-6-10-13-38-43(69-38)49(67)55-41-27(2)68-40(61)26-51-47(65)42(29-14-16-31(57)17-15-29)56-46(64)37(23-30-25-50-34-19-18-32(58)24-33(30)34)53-44(62)35(20-21-39(59)60)52-45(63)36(54-48(41)66)22-28-11-8-7-9-12-28/h7-9,11-12,14-19,24-25,27,35-38,41-43,50,57-58H,3-6,10,13,20-23,26H2,1-2H3,(H,51,65)(H,52,63)(H,53,62)(H,54,66)(H,55,67)(H,56,64)(H,59,60)/t27-,35+,36+,37+,38+,41+,42+,43-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
3-[(6S,9S,12S,15S,18S,19R)-15-Benzyl-18-{[(3-heptyloxiran-2-yl)(hydroxy)methylidene]amino}-5,8,11,14,17-pentahydroxy-9-[(5-hydroxy-1H-indol-3-yl)methyl]-6-(4-hydroxyphenyl)-19-methyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-12-yl]propanoateGenerator
Chemical FormulaC49H59N7O13
Average Mass954.0470 Da
Monoisotopic Mass953.41708 Da
IUPAC Name3-[(6S,9S,12S,15S,18S,19R)-15-benzyl-18-[(2R,3S)-3-heptyloxirane-2-amido]-9-[(5-hydroxy-1H-indol-3-yl)methyl]-6-(4-hydroxyphenyl)-19-methyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-12-yl]propanoic acid
Traditional Name3-[(6S,9S,12S,15S,18S,19R)-15-benzyl-18-[(2R,3S)-3-heptyloxirane-2-amido]-9-[(5-hydroxy-1H-indol-3-yl)methyl]-6-(4-hydroxyphenyl)-19-methyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-12-yl]propanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCC1OC1C(=O)N[C@H]1[C@@H](C)OC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC2=CNC3=C2C=C(O)C=C3)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC2=CC=CC=C2)NC1=O)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C49H59N7O13/c1-3-4-5-6-10-13-38-43(69-38)49(67)55-41-27(2)68-40(61)26-51-47(65)42(29-14-16-31(57)17-15-29)56-46(64)37(23-30-25-50-34-19-18-32(58)24-33(30)34)53-44(62)35(20-21-39(59)60)52-45(63)36(54-48(41)66)22-28-11-8-7-9-12-28/h7-9,11-12,14-19,24-25,27,35-38,41-43,50,57-58H,3-6,10,13,20-23,26H2,1-2H3,(H,51,65)(H,52,63)(H,53,62)(H,54,66)(H,55,67)(H,56,64)(H,59,60)/t27-,35+,36+,37+,38?,41+,42+,43?/m1/s1
InChI KeyDMHJDKJBUGFFAY-XWILHKPASA-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
Kitasatospora cystargineaNPAtlas
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
logP3.48ALOGPS
logP2.87ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)4.02ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area306.98 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity245.52 m³·mol⁻¹ChemAxon
Polarizability100.69 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA016054  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID34246541  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound90683467  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Gill KA, Berrue F, Arens JC, Kerr RG: Isolation and structure elucidation of cystargamide, a lipopeptide from Kitasatospora cystarginea. J Nat Prod. 2014 Jun 27;77(6):1372-6. doi: 10.1021/np500122s. Epub 2014 Jun 13. [PubMed:24927492  ]