Np mrd loader

Showing NP-Card for Xentrivalpeptide N (NP0011143)

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Record Information
Version2.0
Created at2021-01-05 20:56:14 UTC
Updated at2021-07-15 17:08:04 UTC
NP-MRD IDNP0011143
Secondary Accession NumbersNone
Natural Product Identification
Common NameXentrivalpeptide N
Provided ByNPAtlasNPAtlas Logo
Description(2S)-N-[(3S,6S,9S,12R,13S,16R,21aS)-16-benzyl-6-(butan-2-yl)-1,4,7,14-tetrahydroxy-12-methyl-10,17-dioxo-3,9-bis(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 belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Xentrivalpeptide N is found in Xenorhabdus. Based on a literature review very few articles have been published on (2S)-N-[(3S,6S,9S,12R,13S,16R,21aS)-16-benzyl-6-(butan-2-yl)-1,4,7,14-tetrahydroxy-12-methyl-10,17-dioxo-3,9-bis(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 NP0011143 (Xentrivalpeptide N)


  Mrv1652307012121373D          

130133  0  0  0  0            999 V2000
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 60129  1  0  0  0  0
 61130  1  0  0  0  0
M  END
Download

3D MOL for NP0011143 (Xentrivalpeptide N)

     RDKit          3D

130133  0  0  0  0  0  0  0  0999 V2000
   -5.8327   -3.0399    2.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9292   -3.7923    0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5736   -4.2196    0.4101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9200   -5.1021    1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7021   -3.0679   -0.0774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3652   -2.4468   -1.1945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2404   -1.3537   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3218   -1.4869   -1.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0735   -0.0491   -0.5403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3957    0.7266   -0.6014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7481    0.9389   -2.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9906    0.7121   -1.1243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7463    2.0867   -0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5037    2.7556   -2.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412    2.8174    0.2634 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.0329    3.7006    2.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078    3.0644    0.9602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959    2.7575    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943    2.2173    1.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4828    2.9354   -0.6855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4715    4.3493   -1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407    5.3483   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    5.6355   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337    6.6123    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    7.2977    1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    7.0097    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044    6.0510    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    2.6064   -0.5195 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    2.0191   -1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088    2.5799   -1.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562    0.7892   -2.2621 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8149    0.1246   -2.5721 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5451   -1.5708   -0.7712 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001   -1.3769    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979   -0.3501    0.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2780   -2.4453    1.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3083   -2.1208    2.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0866   -1.4048    3.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
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 60127  1  0
 60128  1  0
 60129  1  0
 61130  1  0
M  END
Download

3D SDF for NP0011143 (Xentrivalpeptide N)


  Mrv1652307012121373D          

130133  0  0  0  0            999 V2000
   -5.8327   -3.0399    2.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9292   -3.7923    0.8783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5736   -4.2196    0.4101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9200   -5.1021    1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7021   -3.0679   -0.0774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3652   -2.4468   -1.1945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2404   -1.3537   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3218   -1.4869   -1.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0735   -0.0491   -0.5403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3957    0.7266   -0.6014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7481    0.9389   -2.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5047   -0.0378    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9906    0.7121   -1.1243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7463    2.0867   -0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5037    2.7556   -2.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412    2.8174    0.2634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2718    4.2387    0.1722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0756    4.6326    1.6451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0329    3.7006    2.1983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5078    3.0644    0.9602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959    2.7575    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943    2.2173    1.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4828    2.9354   -0.6855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4715    4.3493   -1.2300 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1407    5.3483   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    5.6355   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337    6.6123    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    7.2977    1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    7.0097    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044    6.0510    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    2.6064   -0.5195 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    2.0191   -1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088    2.5799   -1.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562    0.7892   -2.2621 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8149    0.1246   -2.5721 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8482   -0.0603   -1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    0.3953   -0.4553 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1440   -0.6979   -1.8296 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5451   -1.5708   -0.7712 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3083   -2.1208    2.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7275   -1.9967   -3.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725   -0.2637   -4.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6354   -0.2027   -1.6690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1455   -0.9391   -2.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413   -1.1954   -1.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706   -2.2420   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -3.3707   -0.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -2.2300    0.3242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1472   -1.9577    1.7790 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7364   -2.9821    2.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1548   -3.4706    0.1226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088   -3.6888   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6635    4.8297   -0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0011143

> <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])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/C47H67N7O9/c1-10-29(8)39-44(59)51-38(28(6)7)47(62)63-30(9)40(53-42(57)36(26(2)3)49-35(55)25-32-20-15-12-16-21-32)45(60)48-33(24-31-18-13-11-14-19-31)46(61)54-23-17-22-34(54)41(56)50-37(27(4)5)43(58)52-39/h11-16,18-21,26-30,33-34,36-40H,10,17,22-25H2,1-9H3,(H,48,60)(H,49,55)(H,50,56)(H,51,59)(H,52,58)(H,53,57)/t29-,30+,33+,34-,36-,37-,38-,39-,40-/m0/s1

> <INCHI_KEY>
ZEHNAAMWUGMSJI-DKTBIUJPSA-N

> <FORMULA>
C47H67N7O9

> <MOLECULAR_WEIGHT>
874.093

> <EXACT_MASS>
873.500026765

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
94.74080405728284

> <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-6-[(2S)-butan-2-yl]-12-methyl-1,4,7,10,14,17-hexaoxo-3,9-bis(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>
3.59

> <JCHEM_LOGP>
3.8130388023333324

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.867187120798405

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.458990078089464

> <JCHEM_PKA_STRONGEST_BASIC>
-2.16172954680491

> <JCHEM_POLAR_SURFACE_AREA>
221.20999999999998

> <JCHEM_REFRACTIVITY>
233.80920000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(3S,6S,9S,12R,13S,16R,21aS)-16-benzyl-6-[(2S)-butan-2-yl]-3,9-diisopropyl-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 NP0011143 (Xentrivalpeptide N)

     RDKit          3D

130133  0  0  0  0  0  0  0  0999 V2000
   -5.8327   -3.0399    2.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9292   -3.7923    0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5736   -4.2196    0.4101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9200   -5.1021    1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7021   -3.0679   -0.0774 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0011143 (Xentrivalpeptide N)

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      -5.833  -3.040   2.192  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.929  -3.792   0.878  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.574  -4.220   0.410  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.920  -5.102   1.416  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.702  -3.068  -0.077  0.00  0.00           C+0
HETATM    6  N   UNK     0      -4.365  -2.447  -1.194  0.00  0.00           N+0
HETATM    7  C   UNK     0      -5.240  -1.354  -1.220  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.322  -1.487  -1.915  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.074  -0.049  -0.540  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.396   0.727  -0.601  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.748   0.939  -2.082  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.505  -0.038   0.057  0.00  0.00           C+0
HETATM   13  N   UNK     0      -3.991   0.712  -1.124  0.00  0.00           N+0
HETATM   14  C   UNK     0      -3.746   2.087  -0.966  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.504   2.756  -2.041  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.741   2.817   0.263  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.272   4.239   0.172  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.076   4.633   1.645  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.033   3.701   2.198  0.00  0.00           C+0
HETATM   20  N   UNK     0      -2.508   3.064   0.960  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.196   2.757   0.578  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.494   2.217   1.526  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.483   2.935  -0.686  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.472   4.349  -1.230  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.141   5.348  -0.380  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.484   5.636  -0.452  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.034   6.612   0.389  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.255   7.298   1.293  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.086   7.010   1.363  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.604   6.051   0.532  0.00  0.00           C+0
HETATM   31  N   UNK     0       0.952   2.606  -0.520  0.00  0.00           N+0
HETATM   32  C   UNK     0       1.783   2.019  -1.454  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.909   2.580  -1.684  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.556   0.789  -2.262  0.00  0.00           C+0
HETATM   35  N   UNK     0       2.815   0.125  -2.572  0.00  0.00           N+0
HETATM   36  C   UNK     0       3.848  -0.060  -1.629  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.587   0.395  -0.455  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.144  -0.698  -1.830  0.00  0.00           C+0
HETATM   39  N   UNK     0       5.545  -1.571  -0.771  0.00  0.00           N+0
HETATM   40  C   UNK     0       6.600  -1.377   0.139  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.298  -0.350   0.065  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.889  -2.378   1.182  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.995  -2.046   2.074  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.278  -2.445   1.785  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.308  -2.121   2.651  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.087  -1.405   3.804  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.809  -0.996   4.113  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.799  -1.327   3.241  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.327  -1.335  -3.164  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.728  -1.997  -3.207  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.372  -0.264  -4.243  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.635  -0.203  -1.669  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.146  -0.939  -2.730  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.441  -1.195  -1.006  0.00  0.00           O+0
HETATM   55  C   UNK     0       0.871  -2.242  -0.369  0.00  0.00           C+0
HETATM   56  O   UNK     0       1.468  -3.371  -0.310  0.00  0.00           O+0
HETATM   57  C   UNK     0      -0.470  -2.230   0.324  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.147  -1.958   1.779  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.736  -2.982   2.408  0.00  0.00           C+0
HETATM   60  C   UNK     0      -1.415  -1.706   2.566  0.00  0.00           C+0
HETATM   61  N   UNK     0      -1.155  -3.471   0.123  0.00  0.00           N+0
HETATM   62  C   UNK     0      -2.409  -3.689  -0.477  0.00  0.00           C+0
HETATM   63  O   UNK     0      -2.514  -4.491  -1.469  0.00  0.00           O+0
HETATM   64  H   UNK     0      -6.759  -3.209   2.773  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.983  -3.414   2.811  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.619  -1.989   1.961  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.491  -4.749   1.092  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.534  -3.247   0.161  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.739  -4.885  -0.506  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.496  -6.051   0.970  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.192  -4.609   2.074  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.722  -5.482   2.116  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.594  -2.397   0.792  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.148  -2.901  -2.137  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.868  -0.232   0.533  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.351   1.710  -0.155  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.713   0.438  -2.342  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.936   2.025  -2.302  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.909   0.647  -2.751  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.329  -0.243  -0.686  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.223  -0.992   0.496  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.995   0.573   0.874  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.313   0.165  -1.739  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.384   2.272   1.030  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.664   4.830  -0.508  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.346   4.240  -0.106  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.777   5.689   1.657  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.048   4.471   2.172  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.556   2.862   2.714  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.277   4.180   2.801  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.913   2.320  -1.499  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.522   4.585  -1.531  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.064   4.252  -2.224  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.169   5.150  -1.131  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.088   6.859   0.354  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.697   8.067   1.955  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.691   7.565   2.087  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.675   5.827   0.588  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.312   2.880   0.439  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.128   1.173  -3.231  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.958  -0.244  -3.533  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.932   0.140  -1.806  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.977  -2.462  -0.670  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.953  -2.533   1.797  0.00  0.00           H+0
HETATM  105  H   UNK     0       7.049  -3.401   0.721  0.00  0.00           H+0
HETATM  106  H   UNK     0       9.529  -3.005   0.907  0.00  0.00           H+0
HETATM  107  H   UNK     0      11.333  -2.431   2.431  0.00  0.00           H+0
HETATM  108  H   UNK     0      10.898  -1.156   4.474  0.00  0.00           H+0
HETATM  109  H   UNK     0       8.651  -0.440   5.012  0.00  0.00           H+0
HETATM  110  H   UNK     0       6.795  -0.981   3.528  0.00  0.00           H+0
HETATM  111  H   UNK     0       4.612  -2.134  -3.412  0.00  0.00           H+0
HETATM  112  H   UNK     0       7.455  -1.195  -3.449  0.00  0.00           H+0
HETATM  113  H   UNK     0       6.767  -2.747  -4.007  0.00  0.00           H+0
HETATM  114  H   UNK     0       6.985  -2.388  -2.209  0.00  0.00           H+0
HETATM  115  H   UNK     0       4.715  -0.570  -5.068  0.00  0.00           H+0
HETATM  116  H   UNK     0       5.062   0.721  -3.882  0.00  0.00           H+0
HETATM  117  H   UNK     0       6.422  -0.149  -4.657  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.044   0.245  -0.874  0.00  0.00           H+0
HETATM  119  H   UNK     0      -0.313  -2.022  -2.453  0.00  0.00           H+0
HETATM  120  H   UNK     0       0.508  -0.975  -3.628  0.00  0.00           H+0
HETATM  121  H   UNK     0      -1.081  -0.442  -3.023  0.00  0.00           H+0
HETATM  122  H   UNK     0      -1.010  -1.344  -0.049  0.00  0.00           H+0
HETATM  123  H   UNK     0       0.422  -0.981   1.820  0.00  0.00           H+0
HETATM  124  H   UNK     0       0.560  -2.955   3.517  0.00  0.00           H+0
HETATM  125  H   UNK     0       0.569  -4.014   2.076  0.00  0.00           H+0
HETATM  126  H   UNK     0       1.823  -2.687   2.311  0.00  0.00           H+0
HETATM  127  H   UNK     0      -1.208  -1.247   3.554  0.00  0.00           H+0
HETATM  128  H   UNK     0      -2.023  -2.617   2.694  0.00  0.00           H+0
HETATM  129  H   UNK     0      -2.048  -0.975   2.023  0.00  0.00           H+0
HETATM  130  H   UNK     0      -0.657  -4.352   0.459  0.00  0.00           H+0
CONECT    1    2   64   65   66                                             
CONECT    2    1    3   67   68                                             
CONECT    3    2    4    5   69                                             
CONECT    4    3   70   71   72                                             
CONECT    5    3    6   62   73                                             
CONECT    6    5    7   74                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13   75                                             
CONECT   10    9   11   12   76                                             
CONECT   11   10   77   78   79                                             
CONECT   12   10   80   81   82                                             
CONECT   13    9   14   83                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20   84                                             
CONECT   17   16   18   85   86                                             
CONECT   18   17   19   87   88                                             
CONECT   19   18   20   89   90                                             
CONECT   20   19   21   16                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   31   91                                             
CONECT   24   23   25   92   93                                             
CONECT   25   24   26   30                                                  
CONECT   26   25   27   94                                                  
CONECT   27   26   28   95                                                  
CONECT   28   27   29   96                                                  
CONECT   29   28   30   97                                                  
CONECT   30   29   25   98                                                  
CONECT   31   23   32   99                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   52  100                                             
CONECT   35   34   36  101                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   49  102                                             
CONECT   39   38   40  103                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43  104  105                                             
CONECT   43   42   44   48                                                  
CONECT   44   43   45  106                                                  
CONECT   45   44   46  107                                                  
CONECT   46   45   47  108                                                  
CONECT   47   46   48  109                                                  
CONECT   48   47   43  110                                                  
CONECT   49   38   50   51  111                                             
CONECT   50   49  112  113  114                                             
CONECT   51   49  115  116  117                                             
CONECT   52   34   53   54  118                                             
CONECT   53   52  119  120  121                                             
CONECT   54   52   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   61  122                                             
CONECT   58   57   59   60  123                                             
CONECT   59   58  124  125  126                                             
CONECT   60   58  127  128  129                                             
CONECT   61   57   62  130                                                  
CONECT   62   61   63    5                                                  
CONECT   63   62                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    2                                                            
CONECT   68    2                                                            
CONECT   69    3                                                            
CONECT   70    4                                                            
CONECT   71    4                                                            
CONECT   72    4                                                            
CONECT   73    5                                                            
CONECT   74    6                                                            
CONECT   75    9                                                            
CONECT   76   10                                                            
CONECT   77   11                                                            
CONECT   78   11                                                            
CONECT   79   11                                                            
CONECT   80   12                                                            
CONECT   81   12                                                            
CONECT   82   12                                                            
CONECT   83   13                                                            
CONECT   84   16                                                            
CONECT   85   17                                                            
CONECT   86   17                                                            
CONECT   87   18                                                            
CONECT   88   18                                                            
CONECT   89   19                                                            
CONECT   90   19                                                            
CONECT   91   23                                                            
CONECT   92   24                                                            
CONECT   93   24                                                            
CONECT   94   26                                                            
CONECT   95   27                                                            
CONECT   96   28                                                            
CONECT   97   29                                                            
CONECT   98   30                                                            
CONECT   99   31                                                            
CONECT  100   34                                                            
CONECT  101   35                                                            
CONECT  102   38                                                            
CONECT  103   39                                                            
CONECT  104   42                                                            
CONECT  105   42                                                            
CONECT  106   44                                                            
CONECT  107   45                                                            
CONECT  108   46                                                            
CONECT  109   47                                                            
CONECT  110   48                                                            
CONECT  111   49                                                            
CONECT  112   50                                                            
CONECT  113   50                                                            
CONECT  114   50                                                            
CONECT  115   51                                                            
CONECT  116   51                                                            
CONECT  117   51                                                            
CONECT  118   52                                                            
CONECT  119   53                                                            
CONECT  120   53                                                            
CONECT  121   53                                                            
CONECT  122   57                                                            
CONECT  123   58                                                            
CONECT  124   59                                                            
CONECT  125   59                                                            
CONECT  126   59                                                            
CONECT  127   60                                                            
CONECT  128   60                                                            
CONECT  129   60                                                            
CONECT  130   61                                                            
MASTER        0    0    0    0    0    0    0    0  130    0  266    0
END
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3D PDB for NP0011143 (Xentrivalpeptide N)

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SMILES for NP0011143 (Xentrivalpeptide N)
[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])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 NP0011143 (Xentrivalpeptide N)
InChI=1S/C47H67N7O9/c1-10-29(8)39-44(59)51-38(28(6)7)47(62)63-30(9)40(53-42(57)36(26(2)3)49-35(55)25-32-20-15-12-16-21-32)45(60)48-33(24-31-18-13-11-14-19-31)46(61)54-23-17-22-34(54)41(56)50-37(27(4)5)43(58)52-39/h11-16,18-21,26-30,33-34,36-40H,10,17,22-25H2,1-9H3,(H,48,60)(H,49,55)(H,50,56)(H,51,59)(H,52,58)(H,53,57)/t29-,30+,33+,34-,36-,37-,38-,39-,40-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S)-N-[(3S,6S,9S,12R,13S,16R,21AS)-16-benzyl-6-(butan-2-yl)-1,4,7,14-tetrahydroxy-12-methyl-10,17-dioxo-3,9-bis(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 FormulaC47H67N7O9
Average Mass874.0930 Da
Monoisotopic Mass873.50003 Da
IUPAC Name(2S)-N-[(3S,6S,9S,12R,13S,16R,21aS)-16-benzyl-6-[(2S)-butan-2-yl]-12-methyl-1,4,7,10,14,17-hexaoxo-3,9-bis(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-6-[(2S)-butan-2-yl]-3,9-diisopropyl-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
CCC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC2=CC=CC=C2)C(C)C)[C@@H](C)OC(=O)[C@@H](NC1=O)C(C)C)C(C)C
InChI Identifier
InChI=1S/C47H67N7O9/c1-10-29(8)39-44(59)51-38(28(6)7)47(62)63-30(9)40(53-42(57)36(26(2)3)49-35(55)25-32-20-15-12-16-21-32)45(60)48-33(24-31-18-13-11-14-19-31)46(61)54-23-17-22-34(54)41(56)50-37(27(4)5)43(58)52-39/h11-16,18-21,26-30,33-34,36-40H,10,17,22-25H2,1-9H3,(H,48,60)(H,49,55)(H,50,56)(H,51,59)(H,52,58)(H,53,57)/t29?,30-,33-,34+,36+,37+,38+,39+,40+/m1/s1
InChI KeyZEHNAAMWUGMSJI-DKTBIUJPSA-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
Description Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassPeptidomimetics  
Sub ClassDepsipeptides  
Direct ParentCyclic depsipeptides  
Alternative Parents
Substituents
  • Cyclic depsipeptide
    • 

  • Macrolide lactam
    • 

  • Alpha-amino acid ester
    • 

  • Valine or derivatives
    • 

  • Macrolactam
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • Alpha-amino acid amide
    • 

  • N-substituted-alpha-amino acid
    • 

  • Alpha-amino acid or derivatives
    • 

  • Phenylacetamide
    • 

  • Monocyclic benzene moiety
    • 

  • Fatty amide
    • 

  • N-acyl-amine
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Tertiary carboxylic acid amide
    • 

  • Pyrrolidine
    • 

  • Secondary carboxylic acid amide
    • 

  • Lactone
    • 

  • Lactam
    • 

  • Carboxamide group
    • 

  • Carboxylic acid ester
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Azacycle
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP3.59ALOGPS
logP3.81ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)11.46ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area221.21 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity233.81 m³·mol⁻¹ChemAxon
Polarizability94.74 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA002751  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78440062  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139583857  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References