Np mrd loader

Showing NP-Card for Xentrivalpeptide G (NP0011136)

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Record Information
Version2.0
Created at2021-01-05 20:55:57 UTC
Updated at2021-07-15 17:08:03 UTC
NP-MRD IDNP0011136
Secondary Accession NumbersNone
Natural Product Identification
Common NameXentrivalpeptide G
Provided ByNPAtlasNPAtlas Logo
Description Xentrivalpeptide G is found in Xenorhabdus. Based on a literature review very few articles have been published on N-[(1S)-1-{[(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]-C-hydroxycarbonimidoyl}-2-methylpropyl]hexanimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0011136 (Xentrivalpeptide G)


  Mrv1652307012121373D          

129131  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0011136 (Xentrivalpeptide G)

     RDKit          3D

129131  0  0  0  0  0  0  0  0999 V2000
   10.9906   -3.2630    2.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0385   -3.6846    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7149   -2.9398    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9351   -1.4715    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7324   -0.6115    1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0011136 (Xentrivalpeptide G)


  Mrv1652307012121373D          

129131  0  0  0  0            999 V2000
   10.9906   -3.2630    2.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0385   -3.6846    0.9333 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7149   -2.9398    1.0712 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9351   -1.4715    1.0240 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7324   -0.6115    1.1186 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7493   -0.7218    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312   -1.6989   -0.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7872    0.2706   -0.1360 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    0.4846   -1.0349 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5455   -0.4775   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165   -1.6587   -0.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076   -0.0066   -0.8303 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.9673    0.4874   -0.8604 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7222    1.1702    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662    0.3456    1.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187    2.4149    0.7950 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252    3.6208    0.0121 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0268    4.8245    0.9518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1029    6.1282    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282    6.9196    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544    8.1783   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1215    8.6764   -0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575    7.9250   -0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2497    6.6599   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    3.4752   -0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021    3.5177   -1.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5605    3.3010   -0.0625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8600    3.8840   -0.5013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5134    4.2835    0.8025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9933    3.2851    1.7446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9430    2.5172    1.0851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2493    1.0994    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465    0.3708    1.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3011    0.4184    0.2465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5335   -0.1545    0.8099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6907    0.0321   -0.1281 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.3812   -5.7002    0.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884   -4.1428   -0.1980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135   -3.2070    0.2869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3654   -3.5995    1.6041 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3375   -4.9178    1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -3.6069    2.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828   -3.0324   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663   -4.1167   -0.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857   -1.8924   -1.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516   -0.6625   -0.9163 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2584   -0.3283   -1.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0076    0.4865   -2.4975 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0218    1.5361   -2.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -0.8260   -3.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8314   -4.7578    1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5114   -3.4765   -0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0512   -3.2916    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162   -3.2284    2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7074   -1.2002    1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4194   -1.2558    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1945   -0.8599    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0411    0.4679    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9294    1.0769    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761    1.5057   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191   -1.1369   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826    1.1256   -1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938    2.6000    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318    3.7614   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.7272    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256    4.7509    1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642    6.5129    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533    8.7387   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982    9.6736   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741    8.2821   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532    6.0861   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4083    3.1316   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2291    5.3152    1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1198   -4.2036   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9335   -5.0549   -2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0011136

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[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/C44H69N7O9/c1-11-12-14-21-32(52)46-33(24(2)3)39(54)50-37-28(10)60-44(59)36(27(8)9)49-41(56)35(26(6)7)48-40(55)34(25(4)5)47-38(53)31-20-17-22-51(31)43(58)30(45-42(37)57)23-29-18-15-13-16-19-29/h13,15-16,18-19,24-28,30-31,33-37H,11-12,14,17,20-23H2,1-10H3,(H,45,57)(H,46,52)(H,47,53)(H,48,55)(H,49,56)(H,50,54)/t28-,30-,31+,33+,34+,35+,36+,37+/m1/s1

> <INCHI_KEY>
BYVHKWDZPAJYCQ-RXKQDGNHSA-N

> <FORMULA>
C44H69N7O9

> <MOLECULAR_WEIGHT>
840.076

> <EXACT_MASS>
839.51567683

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
93.28955909627422

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1S)-1-{[(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]carbamoyl}-2-methylpropyl]hexanamide

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.5683721596666635

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.885020574589898

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.478985267938745

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1120912400753893

> <JCHEM_POLAR_SURFACE_AREA>
221.20999999999998

> <JCHEM_REFRACTIVITY>
222.9162000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S)-1-{[(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]carbamoyl}-2-methylpropyl]hexanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0011136 (Xentrivalpeptide G)

     RDKit          3D

129131  0  0  0  0  0  0  0  0999 V2000
   10.9906   -3.2630    2.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0385   -3.6846    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7149   -2.9398    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9351   -1.4715    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7324   -0.6115    1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7493   -0.7218    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312   -1.6989   -0.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7872    0.2706   -0.1360 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    0.4846   -1.0349 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5455   -0.4775   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165   -1.6587   -0.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076   -0.0066   -0.8303 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673    0.4874   -0.8604 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7222    1.1702    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662    0.3456    1.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0011136 (Xentrivalpeptide 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      10.991  -3.263   2.032  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.039  -3.685   0.933  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.715  -2.940   1.071  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.935  -1.472   1.024  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.732  -0.612   1.119  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.749  -0.722   0.013  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.831  -1.699  -0.734  0.00  0.00           O+0
HETATM    8  N   UNK     0       5.787   0.271  -0.136  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.724   0.485  -1.035  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.546  -0.478  -0.799  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.917  -1.659  -0.592  0.00  0.00           O+0
HETATM   12  N   UNK     0       2.308  -0.007  -0.830  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.967   0.487  -0.860  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.722   1.170   0.418  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.966   0.346   1.416  0.00  0.00           O+0
HETATM   16  N   UNK     0       0.319   2.415   0.795  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.025   3.621   0.012  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.027   4.824   0.952  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.103   6.128   0.313  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.028   6.920   0.224  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.054   8.178  -0.363  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.122   8.676  -0.892  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.258   7.925  -0.823  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.250   6.660  -0.224  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.310   3.475  -0.634  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.302   3.518  -1.924  0.00  0.00           O+0
HETATM   27  N   UNK     0      -2.561   3.301  -0.063  0.00  0.00           N+0
HETATM   28  C   UNK     0      -3.860   3.884  -0.501  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.513   4.284   0.803  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.993   3.285   1.745  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.943   2.517   1.085  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.249   1.099   0.802  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.247   0.371   1.192  0.00  0.00           O+0
HETATM   34  N   UNK     0      -4.301   0.418   0.247  0.00  0.00           N+0
HETATM   35  C   UNK     0      -5.534  -0.155   0.810  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.691   0.032  -0.128  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.877   1.566  -0.350  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.992  -0.548   0.293  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.358  -1.487   1.407  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.143  -1.603   2.482  0.00  0.00           O+0
HETATM   41  N   UNK     0      -4.585  -2.600   1.118  0.00  0.00           N+0
HETATM   42  C   UNK     0      -4.528  -3.666   0.199  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.030  -3.536  -1.190  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.537  -3.258  -1.168  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.930  -4.896  -1.897  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.281  -4.469   0.216  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.381  -5.700   0.681  0.00  0.00           O+0
HETATM   48  N   UNK     0      -1.988  -4.143  -0.198  0.00  0.00           N+0
HETATM   49  C   UNK     0      -1.014  -3.207   0.287  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.365  -3.599   1.604  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.338  -4.918   1.562  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.298  -3.607   2.768  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.083  -3.032  -0.678  0.00  0.00           C+0
HETATM   54  O   UNK     0       0.766  -4.117  -0.960  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.486  -1.892  -1.312  0.00  0.00           O+0
HETATM   56  C   UNK     0      -0.052  -0.663  -0.916  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.258  -0.328  -1.728  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.008   0.487  -2.498  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.022   1.536  -2.849  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.187  -0.826  -3.171  0.00  0.00           C+0
HETATM   61  H   UNK     0      10.465  -2.993   2.950  0.00  0.00           H+0
HETATM   62  H   UNK     0      11.661  -4.101   2.275  0.00  0.00           H+0
HETATM   63  H   UNK     0      11.645  -2.436   1.635  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.831  -4.758   1.064  0.00  0.00           H+0
HETATM   65  H   UNK     0      10.511  -3.477  -0.047  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.051  -3.292   0.290  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.316  -3.228   2.063  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.707  -1.200   1.780  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.419  -1.256   0.009  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.194  -0.860   2.094  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.041   0.468   1.225  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.929   1.077   0.631  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.276   1.506  -0.823  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.819  -1.137  -0.238  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.783   1.126  -1.774  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.194   2.600   1.854  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.832   3.761  -0.691  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.937   4.727   1.579  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.826   4.751   1.674  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.964   6.513   0.640  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.953   8.739  -0.397  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.098   9.674  -1.343  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.174   8.282  -1.224  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.153   6.086  -0.175  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.408   3.132  -1.092  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.744   4.745  -1.150  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.635   4.308   0.738  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.229   5.315   1.085  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.769   2.674   2.258  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.537   3.859   2.612  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.078   2.497   1.832  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.267   0.208  -0.808  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.784   0.631   1.630  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.371  -0.344  -1.116  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.785   1.912   0.192  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.980   2.017   0.080  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.929   1.749  -1.414  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.906  -1.257   1.125  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.704   0.275   0.489  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.381  -1.175  -0.570  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.759  -2.682   1.843  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.309  -4.499   0.602  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.530  -2.825  -1.840  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.822  -2.499  -1.878  0.00  0.00           H+0
HETATM  105  H   UNK     0      -6.754  -2.921  -0.136  0.00  0.00           H+0
HETATM  106  H   UNK     0      -7.120  -4.204  -1.273  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.665  -4.868  -2.733  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.934  -5.055  -2.331  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.259  -5.711  -1.236  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.625  -4.714  -1.058  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.479  -2.208   0.475  0.00  0.00           H+0
HETATM  112  H   UNK     0       0.402  -2.791   1.786  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.067  -5.558   2.468  0.00  0.00           H+0
HETATM  114  H   UNK     0       0.135  -5.553   0.704  0.00  0.00           H+0
HETATM  115  H   UNK     0       1.464  -4.771   1.587  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.675  -2.588   3.016  0.00  0.00           H+0
HETATM  117  H   UNK     0      -0.799  -3.965   3.708  0.00  0.00           H+0
HETATM  118  H   UNK     0      -2.169  -4.267   2.635  0.00  0.00           H+0
HETATM  119  H   UNK     0      -0.314  -0.795   0.185  0.00  0.00           H+0
HETATM  120  H   UNK     0      -2.197  -0.758  -1.274  0.00  0.00           H+0
HETATM  121  H   UNK     0      -1.393   0.786  -1.651  0.00  0.00           H+0
HETATM  122  H   UNK     0      -1.144  -0.558  -2.796  0.00  0.00           H+0
HETATM  123  H   UNK     0       4.027   0.897  -2.955  0.00  0.00           H+0
HETATM  124  H   UNK     0       5.615   2.237  -3.587  0.00  0.00           H+0
HETATM  125  H   UNK     0       6.972   1.079  -3.228  0.00  0.00           H+0
HETATM  126  H   UNK     0       6.279   2.083  -1.914  0.00  0.00           H+0
HETATM  127  H   UNK     0       6.232  -0.842  -3.604  0.00  0.00           H+0
HETATM  128  H   UNK     0       5.087  -1.726  -2.556  0.00  0.00           H+0
HETATM  129  H   UNK     0       4.478  -0.940  -4.069  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    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   72                                                  
CONECT    9    8   10   58   73                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   74                                                  
CONECT   13   12   14   56   75                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   76                                                  
CONECT   17   16   18   25   77                                             
CONECT   18   17   19   78   79                                             
CONECT   19   18   20   24                                                  
CONECT   20   19   21   80                                                  
CONECT   21   20   22   81                                                  
CONECT   22   21   23   82                                                  
CONECT   23   22   24   83                                                  
CONECT   24   23   19   84                                                  
CONECT   25   17   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29   85   86                                             
CONECT   29   28   30   87   88                                             
CONECT   30   29   31   89   90                                             
CONECT   31   30   32   27   91                                             
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   92                                                  
CONECT   35   34   36   39   93                                             
CONECT   36   35   37   38   94                                             
CONECT   37   36   95   96   97                                             
CONECT   38   36   98   99  100                                             
CONECT   39   35   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42  101                                                  
CONECT   42   41   43   46  102                                             
CONECT   43   42   44   45  103                                             
CONECT   44   43  104  105  106                                             
CONECT   45   43  107  108  109                                             
CONECT   46   42   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49  110                                                  
CONECT   49   48   50   53  111                                             
CONECT   50   49   51   52  112                                             
CONECT   51   50  113  114  115                                             
CONECT   52   50  116  117  118                                             
CONECT   53   49   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57   13  119                                             
CONECT   57   56  120  121  122                                             
CONECT   58    9   59   60  123                                             
CONECT   59   58  124  125  126                                             
CONECT   60   58  127  128  129                                             
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    8                                                            
CONECT   73    9                                                            
CONECT   74   12                                                            
CONECT   75   13                                                            
CONECT   76   16                                                            
CONECT   77   17                                                            
CONECT   78   18                                                            
CONECT   79   18                                                            
CONECT   80   20                                                            
CONECT   81   21                                                            
CONECT   82   22                                                            
CONECT   83   23                                                            
CONECT   84   24                                                            
CONECT   85   28                                                            
CONECT   86   28                                                            
CONECT   87   29                                                            
CONECT   88   29                                                            
CONECT   89   30                                                            
CONECT   90   30                                                            
CONECT   91   31                                                            
CONECT   92   34                                                            
CONECT   93   35                                                            
CONECT   94   36                                                            
CONECT   95   37                                                            
CONECT   96   37                                                            
CONECT   97   37                                                            
CONECT   98   38                                                            
CONECT   99   38                                                            
CONECT  100   38                                                            
CONECT  101   41                                                            
CONECT  102   42                                                            
CONECT  103   43                                                            
CONECT  104   44                                                            
CONECT  105   44                                                            
CONECT  106   44                                                            
CONECT  107   45                                                            
CONECT  108   45                                                            
CONECT  109   45                                                            
CONECT  110   48                                                            
CONECT  111   49                                                            
CONECT  112   50                                                            
CONECT  113   51                                                            
CONECT  114   51                                                            
CONECT  115   51                                                            
CONECT  116   52                                                            
CONECT  117   52                                                            
CONECT  118   52                                                            
CONECT  119   56                                                            
CONECT  120   57                                                            
CONECT  121   57                                                            
CONECT  122   57                                                            
CONECT  123   58                                                            
CONECT  124   59                                                            
CONECT  125   59                                                            
CONECT  126   59                                                            
CONECT  127   60                                                            
CONECT  128   60                                                            
CONECT  129   60                                                            
MASTER        0    0    0    0    0    0    0    0  129    0  262    0
END
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3D PDB for NP0011136 (Xentrivalpeptide G)

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SMILES for NP0011136 (Xentrivalpeptide G)
[H]N(C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[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 NP0011136 (Xentrivalpeptide G)
InChI=1S/C44H69N7O9/c1-11-12-14-21-32(52)46-33(24(2)3)39(54)50-37-28(10)60-44(59)36(27(8)9)49-41(56)35(26(6)7)48-40(55)34(25(4)5)47-38(53)31-20-17-22-51(31)43(58)30(45-42(37)57)23-29-18-15-13-16-19-29/h13,15-16,18-19,24-28,30-31,33-37H,11-12,14,17,20-23H2,1-10H3,(H,45,57)(H,46,52)(H,47,53)(H,48,55)(H,49,56)(H,50,54)/t28-,30-,31+,33+,34+,35+,36+,37+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
N-[(1S)-1-{[(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]-C-hydroxycarbonimidoyl}-2-methylpropyl]hexanimidateGenerator
Chemical FormulaC44H69N7O9
Average Mass840.0760 Da
Monoisotopic Mass839.51568 Da
IUPAC NameN-[(1S)-1-{[(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]carbamoyl}-2-methylpropyl]hexanamide
Traditional NameN-[(1S)-1-{[(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]carbamoyl}-2-methylpropyl]hexanamide
CAS Registry NumberNot Available
SMILES
CCCCCC(=O)N[C@@H](C(C)C)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/C44H69N7O9/c1-11-12-14-21-32(52)46-33(24(2)3)39(54)50-37-28(10)60-44(59)36(27(8)9)49-41(56)35(26(6)7)48-40(55)34(25(4)5)47-38(53)31-20-17-22-51(31)43(58)30(45-42(37)57)23-29-18-15-13-16-19-29/h13,15-16,18-19,24-28,30-31,33-37H,11-12,14,17,20-23H2,1-10H3,(H,45,57)(H,46,52)(H,47,53)(H,48,55)(H,49,56)(H,50,54)/t28-,30-,31+,33+,34+,35+,36+,37+/m1/s1
InChI KeyBYVHKWDZPAJYCQ-RXKQDGNHSA-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
logP3.23ALOGPS
logP3.57ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)11.48ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area221.21 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity222.92 m³·mol⁻¹ChemAxon
Polarizability93.29 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA014087  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78440354  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71619840  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References