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Summary Geometry Related PDB entries

EP7

Summary

Name:	1-(2-chloro-5-methoxyphenyl)-4-methyl-N-(2-methylpropyl)[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
Formula:	C22 H22 Cl N5 O2
Formal charge:	0
Formula weight:	423.895 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(2-chloro-5-methoxyphenyl)-4-methyl-N-(2-methylpropyl)[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
OpenEye OEToolkits	2.0.6	1-(2-chloranyl-5-methoxy-phenyl)-4-methyl-~{N}-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2c(ccc3nc(C)c4nnc(c1c(Cl)ccc(c1)OC)n4c23)C(NCC(C)C)=O
InChI	InChI	1.03	InChI=1S/C22H22ClN5O2/c1-12(2)11-24-22(29)14-5-8-18-19(9-14)28-20(13(3)25-18)26-27-21(28)16-10-15(30-4)6-7-17(16)23/h5-10,12H,11H2,1-4H3,(H,24,29)
InChIKey	InChI	1.03	FAIPSSKYXVXTPM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(Cl)c(c1)c2nnc3n2c4cc(ccc4nc3C)C(=O)NCC(C)C
SMILES	CACTVS	3.385	COc1ccc(Cl)c(c1)c2nnc3n2c4cc(ccc4nc3C)C(=O)NCC(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NCC(C)C)c4cc(ccc4Cl)OC
SMILES	OpenEye OEToolkits	2.0.6	Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NCC(C)C)c4cc(ccc4Cl)OC

222415

数据于2024-07-10公开中

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