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Summary Geometry Related PDB entries

JT9

Summary

Name:	3-{2-[(4S)-6,8-dichloro-5-methyl[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl}quinoxalin-2(1H)-one
Formula:	C17 H13 Cl2 N5 O
Formal charge:	0
Formula weight:	374.224 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-{2-[(4S)-6,8-dichloro-5-methyl[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl}quinoxalin-2(1H)-one
OpenEye OEToolkits	2.0.7	3-[2-[6,8-bis(chloranyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl]-1~{H}-quinoxalin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1Nc2ccccc2N=C1CCc1nc2c(Cl)cc(Cl)c(C)n2n1
InChI	InChI	1.03	InChI=1S/C17H13Cl2N5O/c1-9-10(18)8-11(19)16-22-15(23-24(9)16)7-6-14-17(25)21-13-5-3-2-4-12(13)20-14/h2-5,8H,6-7H2,1H3,(H,21,25)
InChIKey	InChI	1.03	BHMHFOGVMVOAOR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1n2nc(CCC3=Nc4ccccc4NC3=O)nc2c(Cl)cc1Cl
SMILES	CACTVS	3.385	Cc1n2nc(CCC3=Nc4ccccc4NC3=O)nc2c(Cl)cc1Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cc(c2n1nc(n2)CCC3=Nc4ccccc4NC3=O)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cc(c2n1nc(n2)CCC3=Nc4ccccc4NC3=O)Cl)Cl

222624

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