PRD_000266

H261 INHIBITOR

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

PRD_000266 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1OEX.

Chemical Details

Formal Charge0
Atom Count155
Chiral Atom Count10
Bond Count158
Aromatic Bond Count16
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Chemical Component Summary

NameH261 INHIBITOR
Systematic Name (OpenEye OEToolkits)(2S)-3-(1H-imidazol-3-ium-4-yl)-2-[[(2S,3S)-2-[[(2S,4S,5S)-5-[[(2S)-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
FormulaC52 H81 N11 O11
Molecular Weight1,036.267
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
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)C)Cc2ccccc2)C4N(C(=O)C(NC(=O)OC(C)(C)C)Cc3[nH+]cnc3)CCC4
SMILESCACTVS3.370CC[CH](C)[CH](NC(=O)[CH](C[CH](O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH]2CCCN2C(=O)[CH](Cc3c[nH]c[nH+]3)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[CH](Cc4c[nH]c[nH+]4)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(C)NC(=O)C(Cc2ccccc2)NC(=O)C3CCCN3C(=O)C(Cc4c[nH]c[nH+]4)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](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3c[nH]c[nH+]3)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc4c[nH]c[nH+]4)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](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc4c[nH]c[nH+]4)NC(=O)OC(C)(C)C)O)C(C)C
InChIInChI1.03 InChI=1S/C52H79N11O11/c1-11-31(6)43(48(69)60-40(50(71)72)23-35-26-54-28-56-35)62-45(66)36(30(4)5)24-42(64)37(20-29(2)3)58-44(65)32(7)57-46(67)38(21-33-16-13-12-14-17-33)59-47(68)41-18-15-19-63(41)49(70)39(22-34-25-53-27-55-34)61-51(73)74-52(8,9)10/h12-14,16-17,25-32,36-43,64H,11,15,18-24H2,1-10H3,(H,53,55)(H,54,56)(H,57,67)(H,58,65)(H,59,68)(H,60,69)(H,61,73)(H,62,66)(H,71,72)/p+2/t31-,32-,36-,37+,38+,39+,40-,41-,42+,43?/m0/s1
InChIKeyInChI1.03 NVVZPFVYYUJFGR-VDWHXIPTSA-P