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Summary Geometry Related PDB entries

A1ESC

Summary

Name:	(3-chloranyl-4-fluoranyl-phenyl)-[4-fluoranyl-4-[[(5-methylpyrimidin-2-yl)methylamino]methyl]piperidin-1-yl]methanone
Formula:	C19 H21 Cl F2 N4 O
Formal charge:	0
Formula weight:	394.846 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H21ClF2N4O/c1-13-9-24-17(25-10-13)11-23-12-19(22)4-6-26(7-5-19)18(27)14-2-3-16(21)15(20)8-14/h2-3,8-10,23H,4-7,11-12H2,1H3
InChIKey	InChI	1.06	WAAXKNFGOFTGLP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cnc(CNCC2(F)CCN(CC2)C(=O)c3ccc(F)c(Cl)c3)nc1
SMILES	CACTVS	3.385	Cc1cnc(CNCC2(F)CCN(CC2)C(=O)c3ccc(F)c(Cl)c3)nc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cnc(nc1)CNCC2(CCN(CC2)C(=O)c3ccc(c(c3)Cl)F)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1cnc(nc1)CNCC2(CCN(CC2)C(=O)c3ccc(c(c3)Cl)F)F

247947

PDB entries from 2026-01-21

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