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Summary Geometry Related PDB entries

Z3F

Summary

Name:	(3S)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide
Formula:	C18 H24 Cl F N4 O2
Formal charge:	0
Formula weight:	382.86 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide
OpenEye OEToolkits	2.0.7	(3~{S})-~{N}-(4-chloranyl-3-fluoranyl-phenyl)-1-(4-methylpiperazin-1-yl)carbonyl-piperidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CCN(C)CC1)N1CCCC(C1)C(=O)Nc1ccc(Cl)c(F)c1
InChI	InChI	1.06	InChI=1S/C18H24ClFN4O2/c1-22-7-9-23(10-8-22)18(26)24-6-2-3-13(12-24)17(25)21-14-4-5-15(19)16(20)11-14/h4-5,11,13H,2-3,6-10,12H2,1H3,(H,21,25)/t13-/m0/s1
InChIKey	InChI	1.06	KORUUSLMTDCGIB-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3
SMILES	CACTVS	3.385	CN1CCN(CC1)C(=O)N2CCC[CH](C2)C(=O)Nc3ccc(Cl)c(F)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CCN(CC1)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(c(c3)F)Cl
SMILES	OpenEye OEToolkits	2.0.7	CN1CCN(CC1)C(=O)N2CCCC(C2)C(=O)Nc3ccc(c(c3)F)Cl

223532

數據於2024-08-07公開中

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