PRD_000228

JG-365

Created: 2012-02-03
Last modified:  2023-09-20

PRD_000228 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2J9J.

Chemical Details

Formal Charge0
Atom Count129
Chiral Atom Count9
Bond Count130
Aromatic Bond Count6
Toggle HydrogenToggle Labels

Chemical Component Summary

NameJG-365
Systematic Name (OpenEye OEToolkits)methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-azanyl-4-oxidanylidene-butanoyl]amino]-2-oxidanyl-4-phenyl-butyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]amino]-3-methyl-butanoate
FormulaC42 H68 N8 O11
Molecular Weight861.036
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(OC)C(NC(=O)C(NC(=O)C2N(CC(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CO)CC(C)C)CC(=O)N)Cc1ccccc1)CCC2)C(C)CC)C(C)C
SMILESCACTVS3.370CC[CH](C)[CH](NC(=O)[CH]1CCCN1C[CH](O)[CH](Cc2ccccc2)NC(=O)[CH](CC(N)=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](CO)NC(C)=O)C(=O)N[CH](C(C)C)C(=O)OC
SMILESOpenEye OEToolkits1.7.6CCC(C)C(C(=O)NC(C(C)C)C(=O)OC)NC(=O)C1CCCN1CC(C(Cc2ccccc2)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C)O
Canonical SMILESCACTVS3.370 CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC
Canonical SMILESOpenEye OEToolkits1.7.6 CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)[C@@H]1CCCN1CC([C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)C)O
InChIInChI1.03 InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28+,29+,30-,31?,32-,33+,35?,36+/m1/s1
InChIKeyInChI1.03 MJOXWVYKMFPFPL-XTGKRQOYSA-N

Related Resource References

Resource NameReference
PubChem 130916
ChEMBL CHEMBL109500