PRD_000267

H-261 Oligopeptide

Created:2012-02-01
Last modified:  2023-09-20

PRD_000267 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2ER7.

Chemical Details

Formal Charge0
Atom Count163
Chiral Atom Count10
Bond Count167
Aromatic Bond Count21
Toggle HydrogenToggle Labels

Chemical Component Summary

NameH-261 Oligopeptide
Systematic Name (OpenEye OEToolkits)(2S)-3-(1H-imidazol-3-ium-4-yl)-2-[[(2S,3S)-2-[[(2S,4S,5S)-5-[[(2S)-3-(1H-imidazol-3-ium-4-yl)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-3-ium-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]propanoyl]amino]-7-methyl-4-oxidanyl-2-propan-2-yl-octanoyl]amino]-3-methyl-pentanoyl]amino]propanoic acid
FormulaC55 H84 N13 O11
Molecular Weight1,103.336
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(C(=O)NC(C(=O)NC(C(=O)O)Cc1[nH+]cnc1)C(C)CC)C(C)C)Cc2[nH+]cnc2)Cc3ccccc3)C5N(C(=O)C(NC(=O)OC(C)(C)C)Cc4[nH+]cnc4)CCC5
SMILESCACTVS3.370CC[CH](C)[CH](NC(=O)[CH](C[CH](O)[CH](CC(C)C)NC(=O)[CH](Cc1c[nH]c[nH+]1)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH]3CCCN3C(=O)[CH](Cc4c[nH]c[nH+]4)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[CH](Cc5c[nH]c[nH+]5)C(O)=O
SMILESOpenEye OEToolkits1.7.6CCC(C)C(C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)O)NC(=O)C(CC(C(CC(C)C)NC(=O)C(Cc2c[nH]c[nH+]2)NC(=O)C(Cc3ccccc3)NC(=O)C4CCCN4C(=O)C(Cc5c[nH]c[nH+]5)NC(=O)OC(C)(C)C)O)C(C)C
Canonical SMILESCACTVS3.370 CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc4c[nH]c[nH+]4)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc5c[nH]c[nH+]5)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O)NC(=O)[C@@H](C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc5c[nH]c[nH+]5)NC(=O)OC(C)(C)C)O)C(C)C
InChIInChI1.03 InChI=1S/C55H81N13O11/c1-10-33(6)46(51(74)65-43(53(76)77)23-37-27-58-30-61-37)67-47(70)38(32(4)5)24-45(69)39(19-31(2)3)62-49(72)41(21-35-25-56-28-59-35)63-48(71)40(20-34-15-12-11-13-16-34)64-50(73)44-17-14-18-68(44)52(75)42(22-36-26-57-29-60-36)66-54(78)79-55(7,8)9/h11-13,15-16,25-33,38-46,69H,10,14,17-24H2,1-9H3,(H,56,59)(H,57,60)(H,58,61)(H,62,72)(H,63,71)(H,64,73)(H,65,74)(H,66,78)(H,67,70)(H,76,77)/p+3/t33-,38-,39+,40+,41-,42+,43-,44-,45+,46?/m0/s1
InChIKeyInChI1.03 XZAZZMPUCLUZOP-QDWNMMFASA-Q