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Summary Geometry Related PDB entries

VYE

Summary

Name:	(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
Formula:	C23 H35 Cl N4 O2
Formal charge:	0
Formula weight:	435.003 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
OpenEye OEToolkits	1.7.6	(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene-piperazin-1-yl]-N-(3-methylbutyl)piperidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc3ccccc3N2C(=O)CN(C1CNCC(C(=O)NCCC(C)C)C1)C(C2)(C)C
InChI	InChI	1.03	InChI=1S/C23H35ClN4O2/c1-16(2)9-10-26-22(30)17-11-18(13-25-12-17)28-14-21(29)27(15-23(28,3)4)20-8-6-5-7-19(20)24/h5-8,16-18,25H,9-15H2,1-4H3,(H,26,30)/t17-,18+/m0/s1
InChIKey	InChI	1.03	OIPASSZLGANZOF-ZWKOTPCHSA-N
SMILES_CANONICAL	CACTVS	3.370	CC(C)CCNC(=O)[C@@H]1CNC[C@@H](C1)N2CC(=O)N(CC2(C)C)c3ccccc3Cl
SMILES	CACTVS	3.370	CC(C)CCNC(=O)[CH]1CNC[CH](C1)N2CC(=O)N(CC2(C)C)c3ccccc3Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)CCNC(=O)[C@H]1C[C@H](CNC1)N2CC(=O)N(CC2(C)C)c3ccccc3Cl
SMILES	OpenEye OEToolkits	1.7.6	CC(C)CCNC(=O)C1CC(CNC1)N2CC(=O)N(CC2(C)C)c3ccccc3Cl

226262

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