91U/PRD_000611

N-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide

Created: 2008-11-06
Last modified:  2011-06-04

91U/PRD_000611 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3F68.

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count2
Bond Count64
Aromatic Bond Count6
2D diagram of 91U
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Chemical Component Summary

NameN-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide
Systematic Name (OpenEye OEToolkits)(2S)-1-[(2R)-2-acetamido-3-cyclohexyl-propanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
FormulaC23 H32 Cl N3 O3
Molecular Weight433.971
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NCc1cccc(Cl)c1)C3N(C(=O)C(NC(=O)C)CC2CCCCC2)CCC3
SMILESCACTVS3.370CC(=O)N[CH](CC1CCCCC1)C(=O)N2CCC[CH]2C(=O)NCc3cccc(Cl)c3
SMILESOpenEye OEToolkits1.7.0CC(=O)NC(CC1CCCCC1)C(=O)N2CCCC2C(=O)NCc3cccc(c3)Cl
Canonical SMILESCACTVS3.370 CC(=O)N[C@H](CC1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NCc3cccc(Cl)c3
Canonical SMILESOpenEye OEToolkits1.7.0 CC(=O)N[C@H](CC1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NCc3cccc(c3)Cl
InChIInChI1.03 InChI=1S/C23H32ClN3O3/c1-16(28)26-20(14-17-7-3-2-4-8-17)23(30)27-12-6-11-21(27)22(29)25-15-18-9-5-10-19(24)13-18/h5,9-10,13,17,20-21H,2-4,6-8,11-12,14-15H2,1H3,(H,25,29)(H,26,28)/t20-,21+/m1/s1
InChIKeyInChI1.03 NEBILTDHZWSWJN-RTWAWAEBSA-N

Related Resource References

Resource NameReference
PubChem 44237099