Np mrd loader

Showing NP-Card for Ile+CO[Lys+Val+Hph+MeHty+MetO] (NP0015083)

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Record Information
Version2.0
Created at2021-01-06 00:12:12 UTC
Updated at2021-07-15 17:19:00 UTC
NP-MRD IDNP0015083
Secondary Accession NumbersNone
Natural Product Identification
Common NameIle+CO[Lys+Val+Hph+MeHty+MetO]
Provided ByNPAtlasNPAtlas Logo
Description Ile+CO[Lys+Val+Hph+MeHty+MetO] is found in bacterium. Based on a literature review very few articles have been published on Ile+CO[Lys+Val+Hph+MeHty+MetO].
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0015083 (Ile+CO[Lys+Val+Hph+MeHty+MetO])


  Mrv1652307042107093D          

130132  0  0  0  0            999 V2000
    8.8224    1.1809   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6908    0.5414    0.9551 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9027   -0.9433    0.9534 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2734   -1.3104    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.6708    0.1864 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5159   -1.4290    0.7581 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4607   -0.7646    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348   -0.3448   -1.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120   -0.5578    0.7368 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962    0.1273    0.0948 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9185   -0.8562    0.0079 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.1693   -3.2842   -0.2472 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0015083 (Ile+CO[Lys+Val+Hph+MeHty+MetO])

     RDKit          3D

130132  0  0  0  0  0  0  0  0999 V2000
    8.8224    1.1809   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6908    0.5414    0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9027   -0.9433    0.9534 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2734   -1.3104    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.6708    0.1864 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5159   -1.4290    0.7581 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0015083 (Ile+CO[Lys+Val+Hph+MeHty+MetO])


  Mrv1652307042107093D          

130132  0  0  0  0            999 V2000
    8.8224    1.1809   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6908    0.5414    0.9551 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9027   -0.9433    0.9534 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2734   -1.3104    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.6708    0.1864 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5159   -1.4290    0.7581 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4607   -0.7646    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348   -0.3448   -1.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120   -0.5578    0.7368 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962    0.1273    0.0948 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9185   -0.8562    0.0079 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3040   -2.0818   -0.7851 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6762   -3.2674   -0.0828 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1693   -3.2842   -0.2472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4798   -2.9686    0.9992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501   -2.4046    1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642   -1.4267    1.9940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006   -2.8328    0.4985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1271   -4.3639    0.5257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1645   -4.7701    2.0141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3138   -6.5834    1.9921 S   0  0  2  0  0  4  0  0  0  0  0  0
   -3.3633   -7.1259    3.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337   -7.1949    1.2844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1981   -2.2733   -0.8052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -3.1172   -1.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7653   -1.0287   -1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690   -0.9400   -2.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789    0.1998   -0.3537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7640    0.2569    0.8072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2023   -0.0100    0.7419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6548   -1.3456    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7786   -2.3867    1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2317   -3.6288    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5799   -3.8951   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0429   -5.1524   -0.8131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4673   -2.8940   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0112   -1.6560   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184    1.3809   -1.2323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2311    1.9561   -1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7685    1.9619   -1.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8089    2.2730   -3.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947    2.2663   -1.0610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7677    3.5084   -0.2263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1672    4.6554   -1.1240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4407    5.8904   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965    6.1857    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8627    7.3533    0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974    8.2217    1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459    7.9271    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3925    6.7667   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453    2.5024   -2.0260 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9446    2.4198   -1.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    1.7513   -2.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880    3.0404   -0.6695 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1059    3.4507   -1.0954 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7459    4.0614    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    4.6172   -2.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814    2.2441    0.5362 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    1.2583    0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032    1.3454    2.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1133   -3.1129    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2817   -3.9754    0.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3174   -3.5414   -0.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1612    2.2432   -0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6174    0.7334   -1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8855    1.2297   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6425    0.7077    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3832    0.9800    1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8637   -1.2630    2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9632   -0.5040    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6405   -2.2373    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3602   -1.3446   -0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282   -1.2462   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3424   -1.7764    1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920   -0.9161    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599    0.3990   -0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.2936   -0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296   -1.0742    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043   -2.2043   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433   -2.0187   -1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9695   -3.1839    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -4.1779   -0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820   -4.2655   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534   -2.5342   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788   -3.1938    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063   -2.5231    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0980   -4.6320    0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517   -4.8783    0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0455   -4.3417    2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2072   -4.5378    2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183   -6.9730    4.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6967   -6.4491    4.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2573   -4.0280   -1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916   -2.5023   -2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168    0.3494    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3460   -0.3394    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3252   -4.4261    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1092    2.6930   -2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6710    2.6439   -1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8723    4.9388   -2.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8502    2.4665    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4691   -3.4090   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0015083

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H67N7O10S/c1-8-29(4)38(44(59)60)50-45(61)48-33-16-12-13-26-46-40(55)35(25-27-63(7)62)51(5)43(58)36(24-20-31-17-21-32(53)22-18-31)52(6)42(57)34(23-19-30-14-10-9-11-15-30)47-41(56)37(28(2)3)49-39(33)54/h9-11,14-15,17-18,21-22,28-29,33-38,53H,8,12-13,16,19-20,23-27H2,1-7H3,(H,46,55)(H,47,56)(H,49,54)(H,59,60)(H2,48,50,61)/t29-,33-,34-,35-,36-,37-,38-,63-/m0/s1

> <INCHI_KEY>
CCHYAJPATWCUGC-XBTPWTBYSA-N

> <FORMULA>
C45H67N7O10S

> <MOLECULAR_WEIGHT>
898.13

> <EXACT_MASS>
897.467012559

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
96.5828953696248

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-({[(3S,6S,9S,12S,15S)-6-[2-(4-hydroxyphenyl)ethyl]-3-{2-[(S)-methanesulfinyl]ethyl}-4,7-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
1.7823154046666638

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.504490819345083

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.877653894680285

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9582890042567

> <JCHEM_POLAR_SURFACE_AREA>
243.64999999999998

> <JCHEM_REFRACTIVITY>
239.04680000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-({[(3S,6S,9S,12S,15S)-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-3-{2-[(S)-methanesulfinyl]ethyl}-4,7-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0015083 (Ile+CO[Lys+Val+Hph+MeHty+MetO])

     RDKit          3D

130132  0  0  0  0  0  0  0  0999 V2000
    8.8224    1.1809   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6908    0.5414    0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9027   -0.9433    0.9534 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2734   -1.3104    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.6708    0.1864 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5159   -1.4290    0.7581 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4607   -0.7646    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348   -0.3448   -1.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120   -0.5578    0.7368 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962    0.1273    0.0948 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9185   -0.8562    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040   -2.0818   -0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0015083 (Ile+CO[Lys+Val+Hph+MeHty+MetO])

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       8.822   1.181  -0.386  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.691   0.541   0.955  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.903  -0.943   0.953  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.273  -1.310   0.460  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.809  -1.671   0.186  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.516  -1.429   0.758  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.461  -0.765   0.108  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.635  -0.345  -1.062  0.00  0.00           O+0
HETATM    9  N   UNK     0       4.212  -0.558   0.737  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.096   0.127   0.095  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.919  -0.856   0.008  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.304  -2.082  -0.785  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.676  -3.267  -0.083  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.169  -3.284  -0.247  0.00  0.00           C+0
HETATM   15  N   UNK     0      -0.480  -2.969   0.999  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.750  -2.405   1.176  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.864  -1.427   1.994  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.001  -2.833   0.499  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.127  -4.364   0.526  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.164  -4.770   2.014  0.00  0.00           C+0
HETATM   21  S   UNK     0      -3.314  -6.583   1.992  0.00  0.00           S+0
HETATM   22  C   UNK     0      -3.363  -7.126   3.706  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.134  -7.195   1.284  0.00  0.00           O+0
HETATM   24  N   UNK     0      -3.198  -2.273  -0.805  0.00  0.00           N+0
HETATM   25  C   UNK     0      -2.748  -3.117  -1.937  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.765  -1.029  -1.137  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.269  -0.940  -2.325  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.879   0.200  -0.354  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.764   0.257   0.807  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.202  -0.010   0.742  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.655  -1.346   0.336  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.779  -2.387   1.267  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.232  -3.629   0.891  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.580  -3.895  -0.412  0.00  0.00           C+0
HETATM   35  O   UNK     0      -8.043  -5.152  -0.813  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.467  -2.894  -1.339  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.011  -1.656  -0.942  0.00  0.00           C+0
HETATM   38  N   UNK     0      -3.918   1.381  -1.232  0.00  0.00           N+0
HETATM   39  C   UNK     0      -5.231   1.956  -1.556  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.769   1.962  -1.771  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.809   2.273  -3.026  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.495   2.266  -1.061  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.768   3.508  -0.226  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.167   4.655  -1.124  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.441   5.890  -0.345  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.696   6.186   0.138  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.863   7.353   0.852  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.797   8.222   1.087  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.546   7.927   0.606  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.393   6.767  -0.101  0.00  0.00           C+0
HETATM   51  N   UNK     0      -0.445   2.502  -2.026  0.00  0.00           N+0
HETATM   52  C   UNK     0       0.945   2.420  -1.795  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.663   1.751  -2.619  0.00  0.00           O+0
HETATM   54  C   UNK     0       1.688   3.040  -0.670  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.106   3.451  -1.095  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.746   4.061   0.138  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.900   4.617  -2.072  0.00  0.00           C+0
HETATM   58  N   UNK     0       1.681   2.244   0.536  0.00  0.00           N+0
HETATM   59  C   UNK     0       2.615   1.258   0.913  0.00  0.00           C+0
HETATM   60  O   UNK     0       3.103   1.345   2.093  0.00  0.00           O+0
HETATM   61  C   UNK     0       8.113  -3.113   0.056  0.00  0.00           C+0
HETATM   62  O   UNK     0       7.282  -3.975   0.425  0.00  0.00           O+0
HETATM   63  O   UNK     0       9.317  -3.541  -0.473  0.00  0.00           O+0
HETATM   64  H   UNK     0       9.161   2.243  -0.209  0.00  0.00           H+0
HETATM   65  H   UNK     0       9.617   0.733  -1.016  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.886   1.230  -0.966  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.643   0.708   1.337  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.383   0.980   1.703  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.864  -1.263   2.036  0.00  0.00           H+0
HETATM   70  H   UNK     0      10.963  -0.504   0.812  0.00  0.00           H+0
HETATM   71  H   UNK     0      10.640  -2.237   0.942  0.00  0.00           H+0
HETATM   72  H   UNK     0      10.360  -1.345  -0.626  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.828  -1.246  -0.850  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.342  -1.776   1.742  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.092  -0.916   1.707  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.360   0.399  -0.946  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.105  -0.294  -0.499  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.630  -1.074   1.042  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.404  -2.204  -0.676  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.043  -2.019  -1.849  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.970  -3.184   0.991  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.163  -4.178  -0.483  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.082  -4.266  -0.662  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.053  -2.534  -1.052  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.079  -3.194   1.878  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.906  -2.523   1.108  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.098  -4.632   0.110  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.252  -4.878   0.132  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.045  -4.342   2.519  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.207  -4.538   2.511  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.418  -6.973   4.050  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.063  -8.191   3.775  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.697  -6.449   4.277  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.580  -3.265  -2.653  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.257  -4.028  -1.638  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.992  -2.502  -2.472  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.817   0.349   0.129  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.346  -0.339   1.668  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.662   1.324   1.232  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.582   0.098   1.821  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.800   0.792   0.232  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.506  -2.182   2.294  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.325  -4.426   1.611  0.00  0.00           H+0
HETATM  104  H   UNK     0      -9.053  -5.320  -0.774  0.00  0.00           H+0
HETATM  105  H   UNK     0      -7.724  -3.030  -2.387  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.940  -0.886  -1.710  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.943   1.229  -1.937  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.588   2.599  -0.723  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.109   2.693  -2.409  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.277   1.456  -0.372  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.958   3.822   0.416  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.653   3.328   0.451  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.069   4.388  -1.728  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.322   4.887  -1.811  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.529   5.524  -0.036  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.859   7.569   1.225  0.00  0.00           H+0
HETATM  117  H   UNK     0      -2.988   9.121   1.653  0.00  0.00           H+0
HETATM  118  H   UNK     0      -0.724   8.599   0.789  0.00  0.00           H+0
HETATM  119  H   UNK     0      -0.418   6.511  -0.491  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.746   2.763  -3.016  0.00  0.00           H+0
HETATM  121  H   UNK     0       1.238   4.061  -0.422  0.00  0.00           H+0
HETATM  122  H   UNK     0       3.671   2.644  -1.546  0.00  0.00           H+0
HETATM  123  H   UNK     0       4.336   4.974  -0.106  0.00  0.00           H+0
HETATM  124  H   UNK     0       4.456   3.317   0.576  0.00  0.00           H+0
HETATM  125  H   UNK     0       2.982   4.391   0.879  0.00  0.00           H+0
HETATM  126  H   UNK     0       3.872   4.939  -2.504  0.00  0.00           H+0
HETATM  127  H   UNK     0       2.499   5.453  -1.465  0.00  0.00           H+0
HETATM  128  H   UNK     0       2.163   4.349  -2.857  0.00  0.00           H+0
HETATM  129  H   UNK     0       0.850   2.466   1.187  0.00  0.00           H+0
HETATM  130  H   UNK     0       9.469  -3.409  -1.465  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   61   73                                             
CONECT    6    5    7   74                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   75                                                  
CONECT   10    9   11   59   76                                             
CONECT   11   10   12   77   78                                             
CONECT   12   11   13   79   80                                             
CONECT   13   12   14   81   82                                             
CONECT   14   13   15   83   84                                             
CONECT   15   14   16   85                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   24   86                                             
CONECT   19   18   20   87   88                                             
CONECT   20   19   21   89   90                                             
CONECT   21   20   22   23                                                  
CONECT   22   21   91   92   93                                             
CONECT   23   21                                                            
CONECT   24   18   25   26                                                  
CONECT   25   24   94   95   96                                             
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   38   97                                             
CONECT   29   28   30   98   99                                             
CONECT   30   29   31  100  101                                             
CONECT   31   30   32   37                                                  
CONECT   32   31   33  102                                                  
CONECT   33   32   34  103                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34  104                                                       
CONECT   36   34   37  105                                                  
CONECT   37   36   31  106                                                  
CONECT   38   28   39   40                                                  
CONECT   39   38  107  108  109                                             
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   51  110                                             
CONECT   43   42   44  111  112                                             
CONECT   44   43   45  113  114                                             
CONECT   45   44   46   50                                                  
CONECT   46   45   47  115                                                  
CONECT   47   46   48  116                                                  
CONECT   48   47   49  117                                                  
CONECT   49   48   50  118                                                  
CONECT   50   49   45  119                                                  
CONECT   51   42   52  120                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   58  121                                             
CONECT   55   54   56   57  122                                             
CONECT   56   55  123  124  125                                             
CONECT   57   55  126  127  128                                             
CONECT   58   54   59  129                                                  
CONECT   59   58   60   10                                                  
CONECT   60   59                                                            
CONECT   61    5   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61  130                                                       
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   12                                                            
CONECT   80   12                                                            
CONECT   81   13                                                            
CONECT   82   13                                                            
CONECT   83   14                                                            
CONECT   84   14                                                            
CONECT   85   15                                                            
CONECT   86   18                                                            
CONECT   87   19                                                            
CONECT   88   19                                                            
CONECT   89   20                                                            
CONECT   90   20                                                            
CONECT   91   22                                                            
CONECT   92   22                                                            
CONECT   93   22                                                            
CONECT   94   25                                                            
CONECT   95   25                                                            
CONECT   96   25                                                            
CONECT   97   28                                                            
CONECT   98   29                                                            
CONECT   99   29                                                            
CONECT  100   30                                                            
CONECT  101   30                                                            
CONECT  102   32                                                            
CONECT  103   33                                                            
CONECT  104   35                                                            
CONECT  105   36                                                            
CONECT  106   37                                                            
CONECT  107   39                                                            
CONECT  108   39                                                            
CONECT  109   39                                                            
CONECT  110   42                                                            
CONECT  111   43                                                            
CONECT  112   43                                                            
CONECT  113   44                                                            
CONECT  114   44                                                            
CONECT  115   46                                                            
CONECT  116   47                                                            
CONECT  117   48                                                            
CONECT  118   49                                                            
CONECT  119   50                                                            
CONECT  120   51                                                            
CONECT  121   54                                                            
CONECT  122   55                                                            
CONECT  123   56                                                            
CONECT  124   56                                                            
CONECT  125   56                                                            
CONECT  126   57                                                            
CONECT  127   57                                                            
CONECT  128   57                                                            
CONECT  129   58                                                            
CONECT  130   63                                                            
MASTER        0    0    0    0    0    0    0    0  130    0  264    0
END
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3D PDB for NP0015083 (Ile+CO[Lys+Val+Hph+MeHty+MetO])

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SMILES for NP0015083 (Ile+CO[Lys+Val+Hph+MeHty+MetO])
[H]OC(=O)[C@@]([H])(N([H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])[S@@](=O)C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([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])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
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INCHI for NP0015083 (Ile+CO[Lys+Val+Hph+MeHty+MetO])
InChI=1S/C45H67N7O10S/c1-8-29(4)38(44(59)60)50-45(61)48-33-16-12-13-26-46-40(55)35(25-27-63(7)62)51(5)43(58)36(24-20-31-17-21-32(53)22-18-31)52(6)42(57)34(23-19-30-14-10-9-11-15-30)47-41(56)37(28(2)3)49-39(33)54/h9-11,14-15,17-18,21-22,28-29,33-38,53H,8,12-13,16,19-20,23-27H2,1-7H3,(H,46,55)(H,47,56)(H,49,54)(H,59,60)(H2,48,50,61)/t29-,33-,34-,35-,36-,37-,38-,63-/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC45H67N7O10S
Average Mass898.1300 Da
Monoisotopic Mass897.46701 Da
IUPAC Name(2S,3S)-2-({[(3S,6S,9S,12S,15S)-6-[2-(4-hydroxyphenyl)ethyl]-3-{2-[(S)-methanesulfinyl]ethyl}-4,7-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid
Traditional Name(2S,3S)-2-({[(3S,6S,9S,12S,15S)-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-3-{2-[(S)-methanesulfinyl]ethyl}-4,7-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@H](NC(=O)N[C@H]1CCCCNC(=O)[C@H](CCS(C)=O)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CCC2=CC=CC=C2)NC(=O)[C@@H](NC1=O)C(C)C)C(O)=O
InChI Identifier
InChI=1S/C45H67N7O10S/c1-8-29(4)38(44(59)60)50-45(61)48-33-16-12-13-26-46-40(55)35(25-27-63(7)62)51(5)43(58)36(24-20-31-17-21-32(53)22-18-31)52(6)42(57)34(23-19-30-14-10-9-11-15-30)47-41(56)37(28(2)3)49-39(33)54/h9-11,14-15,17-18,21-22,28-29,33-38,53H,8,12-13,16,19-20,23-27H2,1-7H3,(H,46,55)(H,47,56)(H,49,54)(H,59,60)(H2,48,50,61)/t29-,33-,34-,35-,36-,37-,38-,63?/m0/s1
InChI KeyCCHYAJPATWCUGC-XBTPWTBYSA-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
Bacterium; sewage; soilNPAtlas
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
logP2.34ALOGPS
logP1.78ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)3.88ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area243.65 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity239.05 m³·mol⁻¹ChemAxon
Polarizability96.58 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA023067  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78441955  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139590359  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References