Np mrd loader

Showing NP-Card for Ngercheumicin G (NP0012335)

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Record Information
Version2.0
Created at2021-01-05 21:44:48 UTC
Updated at2021-07-15 17:11:29 UTC
NP-MRD IDNP0012335
Secondary Accession NumbersNone
Natural Product Identification
Common NameNgercheumicin G
Provided ByNPAtlasNPAtlas Logo
Description Ngercheumicin G is found in Photobacterium sp. Based on a literature review very few articles have been published on 3-hydroxy-N-(3-methyl-1-{[(9S,12R,15S,16S)-5,8,11,14-tetrahydroxy-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}butyl)tetradecanimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0012335 (Ngercheumicin G)


  Mrv1652307012121593D          

138138  0  0  0  0            999 V2000
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 55132  1  0  0  0  0
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 59135  1  6  0  0  0
 60136  1  0  0  0  0
 60137  1  0  0  0  0
 60138  1  0  0  0  0
M  END
Download

3D MOL for NP0012335 (Ngercheumicin G)

     RDKit          3D

138138  0  0  0  0  0  0  0  0999 V2000
   16.5373   -1.4797    2.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1509   -0.8582    2.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3134    0.6967   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2907   -0.1405    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8633    0.4795    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6156    0.2925    0.4479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    1.1646   -0.1170 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0012335 (Ngercheumicin G)


  Mrv1652307012121593D          

138138  0  0  0  0            999 V2000
   16.5373   -1.4797    2.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1509   -0.8582    2.5552 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5712   -0.6875    1.1821 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1730   -0.0648    1.2153 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6806    0.0850   -0.1900 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3134    0.6967   -0.3181 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2907   -0.1405    0.3557 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8633    0.4795    0.2860 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.5799    2.4478   -1.1814 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0637    2.8008    0.1533 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8749    2.7189    1.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075    2.6265    0.3532 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9658    1.3436    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156    0.2925    0.4479 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0012335

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H78N6O11/c1-10-11-12-13-14-15-16-17-18-19-30(52)23-35(53)44-31(20-25(2)3)39(55)49-37-29(9)60-43(59)33(22-27(6)7)46-38(54)32(21-26(4)5)45-41(57)36(28(8)51)48-40(56)34(24-50)47-42(37)58/h25-34,36-37,50-52H,10-24H2,1-9H3,(H,44,53)(H,45,57)(H,46,54)(H,47,58)(H,48,56)(H,49,55)/t28-,29-,30-,31+,32-,33+,34+,36-,37-/m0/s1

> <INCHI_KEY>
YZJJGQISMQALNG-RVQDSAONSA-N

> <FORMULA>
C43H78N6O11

> <MOLECULAR_WEIGHT>
855.128

> <EXACT_MASS>
854.572857356

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
96.88181717114742

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-N-(1-{[(3R,6S,9S,12R,15S,16S)-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}-3-methylbutyl)tetradecanamide

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.0367421396666683

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.728909401417715

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.218142223286346

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8444008917539767

> <JCHEM_POLAR_SURFACE_AREA>
261.59

> <JCHEM_REFRACTIVITY>
224.1788000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-N-(1-{[(3R,6S,9S,12R,15S,16S)-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}-3-methylbutyl)tetradecanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0012335 (Ngercheumicin G)

     RDKit          3D

138138  0  0  0  0  0  0  0  0999 V2000
   16.5373   -1.4797    2.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1509   -0.8582    2.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5712   -0.6875    1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1730   -0.0648    1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6806    0.0850   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3134    0.6967   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2907   -0.1405    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8633    0.4795    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4519    0.6763   -1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1692    1.1789   -1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5799    2.4478   -1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    2.8008    0.1533 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8749    2.7189    1.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075    2.6265    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9658    1.3436    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156    0.2925    0.4479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    1.1646   -0.1170 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116   -0.0915   -0.2461 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2062   -0.8302   -1.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198   -0.3386   -2.8256 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7192    0.0636   -3.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160    0.6974   -3.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918   -0.1118    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449    0.5101    1.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -0.7649   -0.1800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614   -0.8281    0.3564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5145   -2.1037    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115   -2.4030   -1.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947   -3.0157    0.8256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4248   -2.8629    1.5799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0213   -2.9637    3.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1109   -1.9715    3.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3475   -4.0054    1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0600   -5.0807    1.9447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4423   -4.0560    0.4584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6928   -3.3477    0.4649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8289   -4.3711    0.7200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6909   -5.0746    2.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7763   -5.3015   -0.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8376   -2.3230    1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3652   -2.6380    2.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4301   -1.0503    1.3925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1493   -0.0433    0.3813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7680    1.2766    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2720    1.1395    0.7315 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9403    2.4673    1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7608    0.5577   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6930    0.0127    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3070   -0.8840   -0.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7100    0.8569    0.5321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3306    2.1933    0.3422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3007    2.9076   -0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4646    3.1203   -1.7827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9042    4.0031   -2.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8077    1.8249   -2.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8661    2.3002    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204    3.4043    1.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639    1.1914    0.9004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156    0.3208   -0.1482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0123    1.0566   -1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4977   -2.4494    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1978   -0.8304    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0469   -1.6279    3.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3133    0.1116    3.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5814   -1.5702    3.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2725   -0.0784    0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4275   -1.6996    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3288    0.9384    1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4883   -0.6408    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7304   -0.9254   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4388    0.7058   -0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1100    0.6824   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3762    1.7340    0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5555   -0.1726    1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3084   -1.1630   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0103    1.3952    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2461   -0.2127    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3003    1.2834   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6197   -0.3278   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877    1.2531   -2.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3443    0.3851   -1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2228    3.3111   -1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6673    2.5703   -1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0828    4.0216    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4701    2.3420    2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513    3.0768    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788    3.3097   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0764    2.0427   -0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934   -0.7989    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6237   -1.8099   -1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2738   -1.2148   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3340   -1.2167   -3.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799    1.0854   -3.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706   -0.7024   -3.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717    0.1331   -4.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8361   -4.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233    1.6681   -2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0938    0.4088   -2.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7581   -3.9979    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9195   -1.9103    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6232   -3.9834    3.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8791   -2.8172    3.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616   -1.2511    3.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3831   -4.7515   -0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9610   -2.9747   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7881   -3.8346    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0154   -6.1494    1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0012335 (Ngercheumicin G)

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      16.537  -1.480   2.382  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.151  -0.858   2.555  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.571  -0.688   1.182  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.173  -0.065   1.215  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.681   0.085  -0.190  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.313   0.697  -0.318  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.291  -0.141   0.356  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.863   0.480   0.286  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.452   0.676  -1.088  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.169   1.179  -1.546  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.580   2.448  -1.181  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.064   2.801   0.153  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.875   2.719   1.244  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.607   2.627   0.353  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.966   1.344   0.238  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.616   0.293   0.448  0.00  0.00           O+0
HETATM   17  N   UNK     0       2.603   1.165  -0.117  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.912  -0.092  -0.246  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.206  -0.830  -1.475  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.020  -0.339  -2.826  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.719   0.064  -3.373  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.116   0.697  -3.218  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.592  -0.112   0.358  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.445   0.510   1.441  0.00  0.00           O+0
HETATM   25  N   UNK     0      -0.510  -0.765  -0.180  0.00  0.00           N+0
HETATM   26  C   UNK     0      -1.861  -0.828   0.356  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.515  -2.104   0.037  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.412  -2.403  -1.238  0.00  0.00           O+0
HETATM   29  N   UNK     0      -3.195  -3.016   0.826  0.00  0.00           N+0
HETATM   30  C   UNK     0      -4.425  -2.863   1.580  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.021  -2.964   3.059  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.111  -1.972   3.397  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.348  -4.005   1.300  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.060  -5.081   1.945  0.00  0.00           O+0
HETATM   35  N   UNK     0      -6.442  -4.056   0.458  0.00  0.00           N+0
HETATM   36  C   UNK     0      -7.693  -3.348   0.465  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.829  -4.371   0.720  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.691  -5.075   2.022  0.00  0.00           C+0
HETATM   39  O   UNK     0      -8.776  -5.301  -0.316  0.00  0.00           O+0
HETATM   40  C   UNK     0      -7.838  -2.323   1.506  0.00  0.00           C+0
HETATM   41  O   UNK     0      -7.365  -2.638   2.655  0.00  0.00           O+0
HETATM   42  N   UNK     0      -8.430  -1.050   1.393  0.00  0.00           N+0
HETATM   43  C   UNK     0      -8.149  -0.043   0.381  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.768   1.277   0.681  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.272   1.139   0.732  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.940   2.467   1.027  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.761   0.558  -0.578  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.693   0.013   0.063  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.307  -0.884  -0.786  0.00  0.00           O+0
HETATM   50  N   UNK     0      -5.710   0.857   0.532  0.00  0.00           N+0
HETATM   51  C   UNK     0      -5.331   2.193   0.342  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.301   2.908  -0.908  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.465   3.120  -1.783  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.904   4.003  -2.947  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.808   1.825  -2.520  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.866   2.300   0.857  0.00  0.00           C+0
HETATM   57  O   UNK     0      -3.420   3.404   1.235  0.00  0.00           O+0
HETATM   58  O   UNK     0      -3.064   1.191   0.900  0.00  0.00           O+0
HETATM   59  C   UNK     0      -2.716   0.321  -0.148  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.012   1.057  -1.274  0.00  0.00           C+0
HETATM   61  H   UNK     0      16.498  -2.449   1.867  0.00  0.00           H+0
HETATM   62  H   UNK     0      17.198  -0.830   1.762  0.00  0.00           H+0
HETATM   63  H   UNK     0      17.047  -1.628   3.367  0.00  0.00           H+0
HETATM   64  H   UNK     0      15.313   0.112   3.064  0.00  0.00           H+0
HETATM   65  H   UNK     0      14.581  -1.570   3.184  0.00  0.00           H+0
HETATM   66  H   UNK     0      15.273  -0.078   0.579  0.00  0.00           H+0
HETATM   67  H   UNK     0      14.428  -1.700   0.742  0.00  0.00           H+0
HETATM   68  H   UNK     0      13.329   0.938   1.710  0.00  0.00           H+0
HETATM   69  H   UNK     0      12.488  -0.641   1.837  0.00  0.00           H+0
HETATM   70  H   UNK     0      12.730  -0.925  -0.670  0.00  0.00           H+0
HETATM   71  H   UNK     0      13.439   0.706  -0.752  0.00  0.00           H+0
HETATM   72  H   UNK     0      11.110   0.682  -1.437  0.00  0.00           H+0
HETATM   73  H   UNK     0      11.376   1.734   0.055  0.00  0.00           H+0
HETATM   74  H   UNK     0      10.556  -0.173   1.452  0.00  0.00           H+0
HETATM   75  H   UNK     0      10.308  -1.163  -0.016  0.00  0.00           H+0
HETATM   76  H   UNK     0       9.010   1.395   0.902  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.246  -0.213   0.892  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.300   1.283  -1.594  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.620  -0.328  -1.630  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.288   1.253  -2.710  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.344   0.385  -1.543  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.223   3.311  -1.626  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.667   2.570  -1.881  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.083   4.022   0.058  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.470   2.342   2.057  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.251   3.077   1.332  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.079   3.310  -0.398  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.076   2.043  -0.293  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.493  -0.799   0.530  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.624  -1.810  -1.388  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.274  -1.215  -1.416  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.334  -1.217  -3.496  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.380   1.085  -3.127  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.071  -0.702  -3.295  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.872   0.133  -4.512  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.184   0.836  -4.295  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.723   1.668  -2.809  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.094   0.409  -2.827  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.390  -1.291  -1.072  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.800  -0.674   1.432  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.758  -3.998   0.888  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.920  -1.910   1.445  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.623  -3.983   3.290  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.879  -2.817   3.742  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.462  -1.251   3.948  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.383  -4.752  -0.369  0.00  0.00           H+0
HETATM  107  H   UNK     0      -7.961  -2.975  -0.570  0.00  0.00           H+0
HETATM  108  H   UNK     0      -9.788  -3.835   0.592  0.00  0.00           H+0
HETATM  109  H   UNK     0      -9.015  -6.149   1.950  0.00  0.00           H+0
HETATM  110  H   UNK     0      -9.448  -4.617   2.724  0.00  0.00           H+0
HETATM  111  H   UNK     0      -7.731  -4.946   2.527  0.00  0.00           H+0
HETATM  112  H   UNK     0      -8.128  -6.036  -0.135  0.00  0.00           H+0
HETATM  113  H   UNK     0      -9.162  -0.766   2.122  0.00  0.00           H+0
HETATM  114  H   UNK     0      -8.687  -0.429  -0.537  0.00  0.00           H+0
HETATM  115  H   UNK     0      -8.535   2.006  -0.089  0.00  0.00           H+0
HETATM  116  H   UNK     0      -8.484   1.635   1.707  0.00  0.00           H+0
HETATM  117  H   UNK     0     -10.569   0.454   1.531  0.00  0.00           H+0
HETATM  118  H   UNK     0     -10.364   3.336   0.673  0.00  0.00           H+0
HETATM  119  H   UNK     0     -11.183   2.529   2.106  0.00  0.00           H+0
HETATM  120  H   UNK     0     -11.920   2.451   0.494  0.00  0.00           H+0
HETATM  121  H   UNK     0     -10.819  -0.550  -0.538  0.00  0.00           H+0
HETATM  122  H   UNK     0     -10.047   0.823  -1.385  0.00  0.00           H+0
HETATM  123  H   UNK     0     -11.737   1.028  -0.839  0.00  0.00           H+0
HETATM  124  H   UNK     0      -5.054   0.326   1.259  0.00  0.00           H+0
HETATM  125  H   UNK     0      -5.877   2.796   1.136  0.00  0.00           H+0
HETATM  126  H   UNK     0      -4.884   3.955  -0.702  0.00  0.00           H+0
HETATM  127  H   UNK     0      -4.484   2.510  -1.608  0.00  0.00           H+0
HETATM  128  H   UNK     0      -7.313   3.669  -1.413  0.00  0.00           H+0
HETATM  129  H   UNK     0      -5.714   5.014  -2.557  0.00  0.00           H+0
HETATM  130  H   UNK     0      -5.051   3.517  -3.411  0.00  0.00           H+0
HETATM  131  H   UNK     0      -6.753   4.069  -3.656  0.00  0.00           H+0
HETATM  132  H   UNK     0      -7.774   1.414  -2.193  0.00  0.00           H+0
HETATM  133  H   UNK     0      -5.969   1.129  -2.513  0.00  0.00           H+0
HETATM  134  H   UNK     0      -6.963   2.076  -3.621  0.00  0.00           H+0
HETATM  135  H   UNK     0      -3.634  -0.101  -0.569  0.00  0.00           H+0
HETATM  136  H   UNK     0      -0.922   0.852  -1.231  0.00  0.00           H+0
HETATM  137  H   UNK     0      -2.366   0.745  -2.269  0.00  0.00           H+0
HETATM  138  H   UNK     0      -2.200   2.168  -1.219  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    1    3   64   65                                             
CONECT    3    2    4   66   67                                             
CONECT    4    3    5   68   69                                             
CONECT    5    4    6   70   71                                             
CONECT    6    5    7   72   73                                             
CONECT    7    6    8   74   75                                             
CONECT    8    7    9   76   77                                             
CONECT    9    8   10   78   79                                             
CONECT   10    9   11   80   81                                             
CONECT   11   10   12   82   83                                             
CONECT   12   11   13   14   84                                             
CONECT   13   12   85                                                       
CONECT   14   12   15   86   87                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   88                                                  
CONECT   18   17   19   23   89                                             
CONECT   19   18   20   90   91                                             
CONECT   20   19   21   22   92                                             
CONECT   21   20   93   94   95                                             
CONECT   22   20   96   97   98                                             
CONECT   23   18   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   99                                                  
CONECT   26   25   27   59  100                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30  101                                                  
CONECT   30   29   31   33  102                                             
CONECT   31   30   32  103  104                                             
CONECT   32   31  105                                                       
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36  106                                                  
CONECT   36   35   37   40  107                                             
CONECT   37   36   38   39  108                                             
CONECT   38   37  109  110  111                                             
CONECT   39   37  112                                                       
CONECT   40   36   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43  113                                                  
CONECT   43   42   44   48  114                                             
CONECT   44   43   45  115  116                                             
CONECT   45   44   46   47  117                                             
CONECT   46   45  118  119  120                                             
CONECT   47   45  121  122  123                                             
CONECT   48   43   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51  124                                                  
CONECT   51   50   52   56  125                                             
CONECT   52   51   53  126  127                                             
CONECT   53   52   54   55  128                                             
CONECT   54   53  129  130  131                                             
CONECT   55   53  132  133  134                                             
CONECT   56   51   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60   26  135                                             
CONECT   60   59  136  137  138                                             
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    2                                                            
CONECT   65    2                                                            
CONECT   66    3                                                            
CONECT   67    3                                                            
CONECT   68    4                                                            
CONECT   69    4                                                            
CONECT   70    5                                                            
CONECT   71    5                                                            
CONECT   72    6                                                            
CONECT   73    6                                                            
CONECT   74    7                                                            
CONECT   75    7                                                            
CONECT   76    8                                                            
CONECT   77    8                                                            
CONECT   78    9                                                            
CONECT   79    9                                                            
CONECT   80   10                                                            
CONECT   81   10                                                            
CONECT   82   11                                                            
CONECT   83   11                                                            
CONECT   84   12                                                            
CONECT   85   13                                                            
CONECT   86   14                                                            
CONECT   87   14                                                            
CONECT   88   17                                                            
CONECT   89   18                                                            
CONECT   90   19                                                            
CONECT   91   19                                                            
CONECT   92   20                                                            
CONECT   93   21                                                            
CONECT   94   21                                                            
CONECT   95   21                                                            
CONECT   96   22                                                            
CONECT   97   22                                                            
CONECT   98   22                                                            
CONECT   99   25                                                            
CONECT  100   26                                                            
CONECT  101   29                                                            
CONECT  102   30                                                            
CONECT  103   31                                                            
CONECT  104   31                                                            
CONECT  105   32                                                            
CONECT  106   35                                                            
CONECT  107   36                                                            
CONECT  108   37                                                            
CONECT  109   38                                                            
CONECT  110   38                                                            
CONECT  111   38                                                            
CONECT  112   39                                                            
CONECT  113   42                                                            
CONECT  114   43                                                            
CONECT  115   44                                                            
CONECT  116   44                                                            
CONECT  117   45                                                            
CONECT  118   46                                                            
CONECT  119   46                                                            
CONECT  120   46                                                            
CONECT  121   47                                                            
CONECT  122   47                                                            
CONECT  123   47                                                            
CONECT  124   50                                                            
CONECT  125   51                                                            
CONECT  126   52                                                            
CONECT  127   52                                                            
CONECT  128   53                                                            
CONECT  129   54                                                            
CONECT  130   54                                                            
CONECT  131   54                                                            
CONECT  132   55                                                            
CONECT  133   55                                                            
CONECT  134   55                                                            
CONECT  135   59                                                            
CONECT  136   60                                                            
CONECT  137   60                                                            
CONECT  138   60                                                            
MASTER        0    0    0    0    0    0    0    0  138    0  276    0
END
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3D PDB for NP0012335 (Ngercheumicin G)

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SMILES for NP0012335 (Ngercheumicin G)
[H]OC([H])([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([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])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0012335 (Ngercheumicin G)
InChI=1S/C43H78N6O11/c1-10-11-12-13-14-15-16-17-18-19-30(52)23-35(53)44-31(20-25(2)3)39(55)49-37-29(9)60-43(59)33(22-27(6)7)46-38(54)32(21-26(4)5)45-41(57)36(28(8)51)48-40(56)34(24-50)47-42(37)58/h25-34,36-37,50-52H,10-24H2,1-9H3,(H,44,53)(H,45,57)(H,46,54)(H,47,58)(H,48,56)(H,49,55)/t28-,29-,30-,31+,32-,33+,34+,36-,37-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
3-Hydroxy-N-(3-methyl-1-{[(9S,12R,15S,16S)-5,8,11,14-tetrahydroxy-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}butyl)tetradecanimidateGenerator
Chemical FormulaC43H78N6O11
Average Mass855.1280 Da
Monoisotopic Mass854.57286 Da
IUPAC Name3-hydroxy-N-(1-{[(3R,6S,9S,12R,15S,16S)-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}-3-methylbutyl)tetradecanamide
Traditional Name3-hydroxy-N-(1-{[(3R,6S,9S,12R,15S,16S)-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}-3-methylbutyl)tetradecanamide
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCC(O)CC(=O)NC(CC(C)C)C(=O)N[C@H]1[C@H](C)OC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC1=O)[C@H](C)O
InChI Identifier
InChI=1S/C43H78N6O11/c1-10-11-12-13-14-15-16-17-18-19-30(52)23-35(53)44-31(20-25(2)3)39(55)49-37-29(9)60-43(59)33(22-27(6)7)46-38(54)32(21-26(4)5)45-41(57)36(28(8)51)48-40(56)34(24-50)47-42(37)58/h25-34,36-37,50-52H,10-24H2,1-9H3,(H,44,53)(H,45,57)(H,46,54)(H,47,58)(H,48,56)(H,49,55)/t28-,29-,30?,31?,32?,33?,34+,36-,37-/m0/s1
InChI KeyYZJJGQISMQALNG-RVQDSAONSA-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
Photobacterium sp.NPAtlas
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
logP3.21ALOGPS
logP3.04ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)10.22ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area261.59 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity224.18 m³·mol⁻¹ChemAxon
Polarizability96.88 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA016544  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78445544  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139587702  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References