Np mrd loader

Showing NP-Card for Xentrivalpeptide A (NP0011130)

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Record Information
Version2.0
Created at2021-01-05 20:55:42 UTC
Updated at2021-07-15 17:08:02 UTC
NP-MRD IDNP0011130
Secondary Accession NumbersNone
Natural Product Identification
Common NameXentrivalpeptide A
Provided ByNPAtlasNPAtlas Logo
Description Xentrivalpeptide A is found in Xenorhabdus. Xentrivalpeptide A was first documented in 2012 (PMID: 23025386). Based on a literature review very few articles have been published on (2S)-N-[(3S,6S,9S,12R,13S,16R,21aS)-16-benzyl-1,4,7,14-tetrahydroxy-12-methyl-10,17-dioxo-3,6,9-tris(propan-2-yl)-3H,6H,9H,10H,12H,13H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0011130 (Xentrivalpeptide A)


  Mrv1652307012121373D          

127130  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0011130 (Xentrivalpeptide A)

     RDKit          3D

127130  0  0  0  0  0  0  0  0999 V2000
    7.1322    0.4471   -2.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6658    0.0133   -2.5022 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8999    1.2535   -2.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2461   -0.4028   -1.0858 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1021   -1.5001   -0.6495 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0935   -1.2842    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2108   -0.1093    0.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0011130 (Xentrivalpeptide A)


  Mrv1652307012121373D          

127130  0  0  0  0            999 V2000
    7.1322    0.4471   -2.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6658    0.0133   -2.5022 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8999    1.2535   -2.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2461   -0.4028   -1.0858 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1021   -1.5001   -0.6495 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0935   -1.2842    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2108   -0.1093    0.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0028   -2.3145    0.8475 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9856   -1.7587    1.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6939   -1.6856    3.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124   -1.1554    4.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8430   -0.6943    3.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1225   -0.7738    2.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1975   -1.3049    1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -0.8118   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5810   -2.0430   -0.9807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219    0.0742   -1.1435 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -0.4315   -1.1418 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4013    0.2971   -1.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409   -0.0872   -3.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5106    2.6727   -1.3842 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8097    3.3640   -1.7312 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6730    4.8007   -1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    5.6681   -2.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4079    7.5769   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453    6.7466   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707    5.3968   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    3.1039   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3345    3.5459    0.2742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076    4.8385    0.7390 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.4522   -0.2714   -0.0703 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.6505   -4.7622   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8750   -4.4255    1.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641   -4.2614   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2293   -5.3530   -0.6090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055   -4.1409    0.1455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7365   -3.0111    0.7684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5807   -3.5716    1.5701 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1917   -4.5206    2.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889   -4.4028    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7798   -2.2369   -1.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8732   -0.8240    0.2471 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2076    0.2364    1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6882   -0.3260   -1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5698    0.4741   -3.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9130    1.9834   -2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189    1.0533   -3.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4728    1.8009   -3.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5528   -2.7989    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3930   -1.0935    5.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5767   -0.2752    4.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0976   -0.4052    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4925   -1.3310    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    1.0867   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282   -1.4973   -1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    0.9145   -1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6243    2.9977   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0011130

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([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])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H65N7O9/c1-25(2)35(48-34(54)24-31-19-14-11-15-20-31)41(56)52-39-29(9)62-46(61)38(28(7)8)51-43(58)37(27(5)6)50-42(57)36(26(3)4)49-40(55)33-21-16-22-53(33)45(60)32(47-44(39)59)23-30-17-12-10-13-18-30/h10-15,17-20,25-29,32-33,35-39H,16,21-24H2,1-9H3,(H,47,59)(H,48,54)(H,49,55)(H,50,57)(H,51,58)(H,52,56)/t29-,32-,33+,35+,36+,37+,38+,39+/m1/s1

> <INCHI_KEY>
NPXHCDVDSCUWFX-WAIWDIJASA-N

> <FORMULA>
C46H65N7O9

> <MOLECULAR_WEIGHT>
860.066

> <EXACT_MASS>
859.484376701

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
93.5505746291384

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(3S,6S,9S,12R,13S,16R,21aS)-16-benzyl-12-methyl-1,4,7,10,14,17-hexaoxo-3,6,9-tris(propan-2-yl)-icosahydropyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-3-methyl-2-(2-phenylacetamido)butanamide

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.3684701373333334

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.855303829315373

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.447152591695133

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1617295468049105

> <JCHEM_POLAR_SURFACE_AREA>
221.20999999999998

> <JCHEM_REFRACTIVITY>
229.2082000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(3S,6S,9S,12R,13S,16R,21aS)-16-benzyl-3,6,9-triisopropyl-12-methyl-1,4,7,10,14,17-hexaoxo-tetradecahydropyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-3-methyl-2-(2-phenylacetamido)butanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0011130 (Xentrivalpeptide A)

     RDKit          3D

127130  0  0  0  0  0  0  0  0999 V2000
    7.1322    0.4471   -2.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6658    0.0133   -2.5022 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8999    1.2535   -2.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2461   -0.4028   -1.0858 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1021   -1.5001   -0.6495 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0935   -1.2842    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2108   -0.1093    0.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0028   -2.3145    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9856   -1.7587    1.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6939   -1.6856    3.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124   -1.1554    4.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8430   -0.6943    3.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1225   -0.7738    2.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1975   -1.3049    1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -0.8118   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5810   -2.0430   -0.9807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219    0.0742   -1.1435 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -0.4315   -1.1418 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4013    0.2971   -1.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5334    1.2691   -1.6785 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0011130 (Xentrivalpeptide A)

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       7.132   0.447  -2.422  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.666   0.013  -2.502  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.900   1.254  -2.888  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.246  -0.403  -1.086  0.00  0.00           C+0
HETATM    5  N   UNK     0       6.102  -1.500  -0.650  0.00  0.00           N+0
HETATM    6  C   UNK     0       7.093  -1.284   0.335  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.211  -0.109   0.812  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.003  -2.314   0.848  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.986  -1.759   1.820  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.694  -1.686   3.156  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.612  -1.155   4.071  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.843  -0.694   3.616  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.123  -0.774   2.276  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.197  -1.305   1.371  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.821  -0.812  -1.070  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.581  -2.043  -0.981  0.00  0.00           O+0
HETATM   17  N   UNK     0       2.722   0.074  -1.143  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.390  -0.432  -1.142  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.401   0.297  -1.959  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.441  -0.087  -3.218  0.00  0.00           O+0
HETATM   21  N   UNK     0      -0.533   1.269  -1.679  0.00  0.00           N+0
HETATM   22  C   UNK     0      -0.511   2.673  -1.384  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.810   3.364  -1.731  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.673   4.801  -1.393  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.029   5.668  -2.286  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.097   7.017  -2.041  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.408   7.577  -0.901  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.045   6.747  -0.009  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.171   5.397  -0.255  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.072   3.104  -0.091  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.246   3.075   0.905  0.00  0.00           O+0
HETATM   32  N   UNK     0      -2.334   3.546   0.274  0.00  0.00           N+0
HETATM   33  C   UNK     0      -2.908   4.838   0.739  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.943   4.976  -0.393  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.306   3.518  -0.763  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.616   2.803   0.312  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.498   1.374   0.364  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.492   1.083   1.169  0.00  0.00           O+0
HETATM   39  N   UNK     0      -4.165   0.303  -0.211  0.00  0.00           N+0
HETATM   40  C   UNK     0      -5.452  -0.271  -0.070  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.633   0.624   0.045  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.566   1.542   1.250  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.865  -0.237   0.261  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.707  -1.236  -1.175  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.471  -0.877  -2.103  0.00  0.00           O+0
HETATM   46  N   UNK     0      -5.087  -2.499  -1.135  0.00  0.00           N+0
HETATM   47  C   UNK     0      -4.765  -3.177   0.092  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.057  -3.783   0.613  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.651  -4.762  -0.380  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.875  -4.426   1.967  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.764  -4.261  -0.132  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.229  -5.353  -0.609  0.00  0.00           O+0
HETATM   53  N   UNK     0      -2.406  -4.141   0.146  0.00  0.00           N+0
HETATM   54  C   UNK     0      -1.736  -3.011   0.768  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.581  -3.572   1.570  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.192  -4.521   2.597  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.289  -4.403   0.652  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.308  -2.002  -0.240  0.00  0.00           C+0
HETATM   59  O   UNK     0      -1.780  -2.237  -1.416  0.00  0.00           O+0
HETATM   60  O   UNK     0      -0.509  -0.972   0.109  0.00  0.00           O+0
HETATM   61  C   UNK     0       0.873  -0.824   0.247  0.00  0.00           C+0
HETATM   62  C   UNK     0       1.208   0.236   1.272  0.00  0.00           C+0
HETATM   63  H   UNK     0       7.688  -0.326  -1.874  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.223   1.469  -2.043  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.570   0.474  -3.463  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.529  -0.802  -3.222  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.913   1.983  -2.043  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.919   1.053  -3.318  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.473   1.801  -3.706  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.388   0.463  -0.443  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.005  -2.458  -1.044  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.385  -3.060   1.414  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.553  -2.799   0.018  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.744  -2.034   3.585  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.393  -1.093   5.134  0.00  0.00           H+0
HETATM   76  H   UNK     0      11.577  -0.275   4.324  0.00  0.00           H+0
HETATM   77  H   UNK     0      12.098  -0.405   1.937  0.00  0.00           H+0
HETATM   78  H   UNK     0      10.492  -1.331   0.327  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.889   1.087  -1.193  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.528  -1.497  -1.581  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.569   0.915  -1.704  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.160   3.125  -2.245  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.011   3.228  -2.793  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.624   2.998  -1.068  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.377   5.236  -3.193  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.599   7.690  -2.740  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.315   8.652  -0.695  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.447   7.181   0.893  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.704   4.785   0.474  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.222   5.650   0.821  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.422   4.694   1.696  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.490   5.423  -1.277  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.811   5.551  -0.084  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.389   3.501  -0.807  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.939   3.281  -1.789  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.130   3.099   1.287  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.539  -0.217  -0.931  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.530  -0.940   0.858  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.795   1.180  -0.898  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.689   2.599   0.953  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.650   1.367   1.845  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.405   1.359   1.976  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.940  -0.496   1.343  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.910  -1.139  -0.340  0.00  0.00           H+0
HETATM  105  H   UNK     0      -8.750   0.419   0.021  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.851  -2.972  -2.035  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.345  -2.549   0.883  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.782  -2.955   0.730  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.265  -4.539  -1.399  0.00  0.00           H+0
HETATM  110  H   UNK     0      -6.497  -5.800  -0.061  0.00  0.00           H+0
HETATM  111  H   UNK     0      -7.767  -4.618  -0.478  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.907  -4.144   2.438  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.965  -5.532   1.825  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.674  -4.164   2.686  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.790  -4.963  -0.132  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.420  -2.553   1.531  0.00  0.00           H+0
HETATM  117  H   UNK     0      -0.027  -2.779   2.107  0.00  0.00           H+0
HETATM  118  H   UNK     0      -0.827  -5.569   2.453  0.00  0.00           H+0
HETATM  119  H   UNK     0      -2.283  -4.575   2.528  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.906  -4.208   3.604  0.00  0.00           H+0
HETATM  121  H   UNK     0       0.234  -4.097  -0.404  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.039  -5.485   0.711  0.00  0.00           H+0
HETATM  123  H   UNK     0       1.356  -4.286   0.944  0.00  0.00           H+0
HETATM  124  H   UNK     0       1.413  -1.749   0.536  0.00  0.00           H+0
HETATM  125  H   UNK     0       1.867  -0.191   2.055  0.00  0.00           H+0
HETATM  126  H   UNK     0       1.652   1.101   0.761  0.00  0.00           H+0
HETATM  127  H   UNK     0       0.280   0.540   1.813  0.00  0.00           H+0
CONECT    1    2   63   64   65                                             
CONECT    2    1    3    4   66                                             
CONECT    3    2   67   68   69                                             
CONECT    4    2    5   15   70                                             
CONECT    5    4    6   71                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   72   73                                             
CONECT    9    8   10   14                                                  
CONECT   10    9   11   74                                                  
CONECT   11   10   12   75                                                  
CONECT   12   11   13   76                                                  
CONECT   13   12   14   77                                                  
CONECT   14   13    9   78                                                  
CONECT   15    4   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   79                                                  
CONECT   18   17   19   61   80                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   81                                                  
CONECT   22   21   23   30   82                                             
CONECT   23   22   24   83   84                                             
CONECT   24   23   25   29                                                  
CONECT   25   24   26   85                                                  
CONECT   26   25   27   86                                                  
CONECT   27   26   28   87                                                  
CONECT   28   27   29   88                                                  
CONECT   29   28   24   89                                                  
CONECT   30   22   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   36                                                  
CONECT   33   32   34   90   91                                             
CONECT   34   33   35   92   93                                             
CONECT   35   34   36   94   95                                             
CONECT   36   35   37   32   96                                             
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   97                                                  
CONECT   40   39   41   44   98                                             
CONECT   41   40   42   43   99                                             
CONECT   42   41  100  101  102                                             
CONECT   43   41  103  104  105                                             
CONECT   44   40   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47  106                                                  
CONECT   47   46   48   51  107                                             
CONECT   48   47   49   50  108                                             
CONECT   49   48  109  110  111                                             
CONECT   50   48  112  113  114                                             
CONECT   51   47   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54  115                                                  
CONECT   54   53   55   58  116                                             
CONECT   55   54   56   57  117                                             
CONECT   56   55  118  119  120                                             
CONECT   57   55  121  122  123                                             
CONECT   58   54   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62   18  124                                             
CONECT   62   61  125  126  127                                             
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    2                                                            
CONECT   67    3                                                            
CONECT   68    3                                                            
CONECT   69    3                                                            
CONECT   70    4                                                            
CONECT   71    5                                                            
CONECT   72    8                                                            
CONECT   73    8                                                            
CONECT   74   10                                                            
CONECT   75   11                                                            
CONECT   76   12                                                            
CONECT   77   13                                                            
CONECT   78   14                                                            
CONECT   79   17                                                            
CONECT   80   18                                                            
CONECT   81   21                                                            
CONECT   82   22                                                            
CONECT   83   23                                                            
CONECT   84   23                                                            
CONECT   85   25                                                            
CONECT   86   26                                                            
CONECT   87   27                                                            
CONECT   88   28                                                            
CONECT   89   29                                                            
CONECT   90   33                                                            
CONECT   91   33                                                            
CONECT   92   34                                                            
CONECT   93   34                                                            
CONECT   94   35                                                            
CONECT   95   35                                                            
CONECT   96   36                                                            
CONECT   97   39                                                            
CONECT   98   40                                                            
CONECT   99   41                                                            
CONECT  100   42                                                            
CONECT  101   42                                                            
CONECT  102   42                                                            
CONECT  103   43                                                            
CONECT  104   43                                                            
CONECT  105   43                                                            
CONECT  106   46                                                            
CONECT  107   47                                                            
CONECT  108   48                                                            
CONECT  109   49                                                            
CONECT  110   49                                                            
CONECT  111   49                                                            
CONECT  112   50                                                            
CONECT  113   50                                                            
CONECT  114   50                                                            
CONECT  115   53                                                            
CONECT  116   54                                                            
CONECT  117   55                                                            
CONECT  118   56                                                            
CONECT  119   56                                                            
CONECT  120   56                                                            
CONECT  121   57                                                            
CONECT  122   57                                                            
CONECT  123   57                                                            
CONECT  124   61                                                            
CONECT  125   62                                                            
CONECT  126   62                                                            
CONECT  127   62                                                            
MASTER        0    0    0    0    0    0    0    0  127    0  260    0
END
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3D PDB for NP0011130 (Xentrivalpeptide A)

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SMILES for NP0011130 (Xentrivalpeptide A)
[H]N(C(=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([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])[H]
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INCHI for NP0011130 (Xentrivalpeptide A)
InChI=1S/C46H65N7O9/c1-25(2)35(48-34(54)24-31-19-14-11-15-20-31)41(56)52-39-29(9)62-46(61)38(28(7)8)51-43(58)37(27(5)6)50-42(57)36(26(3)4)49-40(55)33-21-16-22-53(33)45(60)32(47-44(39)59)23-30-17-12-10-13-18-30/h10-15,17-20,25-29,32-33,35-39H,16,21-24H2,1-9H3,(H,47,59)(H,48,54)(H,49,55)(H,50,57)(H,51,58)(H,52,56)/t29-,32-,33+,35+,36+,37+,38+,39+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S)-N-[(3S,6S,9S,12R,13S,16R,21AS)-16-benzyl-1,4,7,14-tetrahydroxy-12-methyl-10,17-dioxo-3,6,9-tris(propan-2-yl)-3H,6H,9H,10H,12H,13H,16H,17H,19H,20H,21H,21ah-pyrrolo[2,1-L]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidateGenerator
Chemical FormulaC46H65N7O9
Average Mass860.0660 Da
Monoisotopic Mass859.48438 Da
IUPAC Name(2S)-N-[(3S,6S,9S,12R,13S,16R,21aS)-16-benzyl-12-methyl-1,4,7,10,14,17-hexaoxo-3,6,9-tris(propan-2-yl)-icosahydropyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-3-methyl-2-(2-phenylacetamido)butanamide
Traditional Name(2S)-N-[(3S,6S,9S,12R,13S,16R,21aS)-16-benzyl-3,6,9-triisopropyl-12-methyl-1,4,7,10,14,17-hexaoxo-tetradecahydropyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-3-methyl-2-(2-phenylacetamido)butanamide
CAS Registry NumberNot Available
SMILES
CC(C)[C@H](NC(=O)CC1=CC=CC=C1)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC1=O)C(C)C)C(C)C)C(C)C
InChI Identifier
InChI=1S/C46H65N7O9/c1-25(2)35(48-34(54)24-31-19-14-11-15-20-31)41(56)52-39-29(9)62-46(61)38(28(7)8)51-43(58)37(27(5)6)50-42(57)36(26(3)4)49-40(55)33-21-16-22-53(33)45(60)32(47-44(39)59)23-30-17-12-10-13-18-30/h10-15,17-20,25-29,32-33,35-39H,16,21-24H2,1-9H3,(H,47,59)(H,48,54)(H,49,55)(H,50,57)(H,51,58)(H,52,56)/t29-,32-,33+,35+,36+,37+,38+,39+/m1/s1
InChI KeyNPXHCDVDSCUWFX-WAIWDIJASA-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
XenorhabdusNPAtlas
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
logP3.37ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)11.45ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area221.21 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity229.21 m³·mol⁻¹ChemAxon
Polarizability93.55 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA019404  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID28665646  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71451247  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Zhou Q, Dowling A, Heide H, Wohnert J, Brandt U, Baum J, Ffrench-Constant R, Bode HB: Xentrivalpeptides A-Q: depsipeptide diversification in Xenorhabdus. J Nat Prod. 2012 Oct 26;75(10):1717-22. doi: 10.1021/np300279g. Epub 2012 Oct 1. [PubMed:23025386  ]