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Summary Geometry Related PDB entries

ZKV

Summary

Name:	(3-chloranyl-4-fluoranyl-phenyl)-[4-fluoranyl-4-[[(5-methylpyridin-2-yl)methylamino]methyl]piperidin-1-yl]methanone
Formula:	C20 H22 Cl F2 N3 O
Formal charge:	0
Formula weight:	393.858 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(3-chloranyl-4-fluoranyl-phenyl)-[4-fluoranyl-4-[[(5-methylpyridin-2-yl)methylamino]methyl]piperidin-1-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H22ClF2N3O/c1-14-2-4-16(25-11-14)12-24-13-20(23)6-8-26(9-7-20)19(27)15-3-5-18(22)17(21)10-15/h2-5,10-11,24H,6-9,12-13H2,1H3
InChIKey	InChI	1.06	PKZXLMVXBZICTF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(CNCC2(F)CCN(CC2)C(=O)c3ccc(F)c(Cl)c3)nc1
SMILES	CACTVS	3.385	Cc1ccc(CNCC2(F)CCN(CC2)C(=O)c3ccc(F)c(Cl)c3)nc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(nc1)CNCC2(CCN(CC2)C(=O)c3ccc(c(c3)Cl)F)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(nc1)CNCC2(CCN(CC2)C(=O)c3ccc(c(c3)Cl)F)F

222415

PDB entries from 2024-07-10

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