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Summary Geometry Related PDB entries

A1JDW

Summary

Name:	(4~{S})-6-[[1-(3-chloranyl-4-fluoranyl-phenyl)-1,2,3-triazol-4-yl]methylamino]-1,4-dimethyl-3,4-dihydroquinolin-2-one
Formula:	C20 H19 Cl F N5 O
Formal charge:	0
Formula weight:	399.849 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(4~{S})-6-[[1-(3-chloranyl-4-fluoranyl-phenyl)-1,2,3-triazol-4-yl]methylamino]-1,4-dimethyl-3,4-dihydroquinolin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H19ClFN5O/c1-12-7-20(28)26(2)19-6-3-13(8-16(12)19)23-10-14-11-27(25-24-14)15-4-5-18(22)17(21)9-15/h3-6,8-9,11-12,23H,7,10H2,1-2H3/t12-/m0/s1
InChIKey	InChI	1.06	SYXQAPBODLCANT-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CC(=O)N(C)c2ccc(NCc3cn(nn3)c4ccc(F)c(Cl)c4)cc12
SMILES	CACTVS	3.385	C[CH]1CC(=O)N(C)c2ccc(NCc3cn(nn3)c4ccc(F)c(Cl)c4)cc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H]1CC(=O)N(c2c1cc(cc2)NCc3cn(nn3)c4ccc(c(c4)Cl)F)C
SMILES	OpenEye OEToolkits	2.0.7	CC1CC(=O)N(c2c1cc(cc2)NCc3cn(nn3)c4ccc(c(c4)Cl)F)C

255239

PDB entries from 2026-06-17

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