0IW/PRD_000325

MePip-Phe-HphVSPh

Created: 2008-09-14
Last modified:  2024-09-27

0IW/PRD_000325 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1FH0.

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Chemical Details

Formal Charge0
Atom Count81
Chiral Atom Count2
Bond Count84
Aromatic Bond Count18
2D diagram of 0IW
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Chemical Component Summary

NameMePip-Phe-HphVSPh
SynonymsAPC-3316, bound form; 4-Methylpiperazine-1-carboxylic acid [1-[(3-benzenesulfonyl-1-phenethylallyl)carbamoyl]-2-phenylethyl]amide, bound form
Systematic Name (OpenEye OEToolkits)4-methyl-N-[1-oxidanylidene-3-phenyl-1-[[1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]piperazine-1-carboxamide
FormulaC32 H40 N4 O4 S
Molecular Weight576.749
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(N1CCN(C)CC1)NC(C(=O)NC(CCc2ccccc2)CCS(=O)(=O)c3ccccc3)Cc4ccccc4
SMILESCACTVS3.370CN1CCN(CC1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCc3ccccc3)CC[S](=O)(=O)c4ccccc4
SMILESOpenEye OEToolkits1.7.2CN1CCN(CC1)C(=O)NC(Cc2ccccc2)C(=O)NC(CCc3ccccc3)CCS(=O)(=O)c4ccccc4
Canonical SMILESCACTVS3.370 CN1CCN(CC1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc3ccccc3)CC[S](=O)(=O)c4ccccc4
Canonical SMILESOpenEye OEToolkits1.7.2 CN1CCN(CC1)C(=O)NC(Cc2ccccc2)C(=O)NC(CCc3ccccc3)CCS(=O)(=O)c4ccccc4
InChIInChI1.03 InChI=1S/C32H40N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,28,30H,17-25H2,1H3,(H,33,37)(H,34,38)/t28-,30-/m0/s1
InChIKeyInChI1.03 VZSXPUDQSLKVIR-JDXGNMNLSA-N

Related Resource References

Resource NameReference
PubChem 52946595