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Summary Geometry Related PDB entries

VYD

Summary

Name:	(3S,5R)-5-{[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl}-N-(3-methylbutyl)piperidine-3-carboxamide
Formula:	C24 H37 Cl N4 O2
Formal charge:	0
Formula weight:	449.029 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]methyl}-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]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc3ccccc3N2C(=O)CN(CC1CNCC(C(=O)NCCC(C)C)C1)C(C2)(C)C
InChI	InChI	1.03	InChI=1S/C24H37ClN4O2/c1-17(2)9-10-27-23(31)19-11-18(12-26-13-19)14-28-15-22(30)29(16-24(28,3)4)21-8-6-5-7-20(21)25/h5-8,17-19,26H,9-16H2,1-4H3,(H,27,31)/t18-,19+/m1/s1
InChIKey	InChI	1.03	XGYKQWJDBJCEAW-MOPGFXCFSA-N
SMILES_CANONICAL	CACTVS	3.370	CC(C)CCNC(=O)[C@@H]1CNC[C@@H](C1)CN2CC(=O)N(CC2(C)C)c3ccccc3Cl
SMILES	CACTVS	3.370	CC(C)CCNC(=O)[CH]1CNC[CH](C1)CN2CC(=O)N(CC2(C)C)c3ccccc3Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)CCNC(=O)[C@H]1C[C@H](CNC1)CN2CC(=O)N(CC2(C)C)c3ccccc3Cl
SMILES	OpenEye OEToolkits	1.7.6	CC(C)CCNC(=O)C1CC(CNC1)CN2CC(=O)N(CC2(C)C)c3ccccc3Cl

223532

PDB entries from 2024-08-07

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