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Summary Geometry Related PDB entries

EPV

Summary

Name:	1-(5-tert-butoxy-2-chlorophenyl)-4-methyl-N-(2-methylpropyl)[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
Formula:	C25 H28 Cl N5 O2
Formal charge:	0
Formula weight:	465.975 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(5-tert-butoxy-2-chlorophenyl)-4-methyl-N-(2-methylpropyl)[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
OpenEye OEToolkits	2.0.6	1-[2-chloranyl-5-[(2-methylpropan-2-yl)oxy]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	c1c(ccc2nc(C)c3nnc(n3c12)c4cc(ccc4Cl)OC(C)(C)C)C(NCC(C)C)=O
InChI	InChI	1.03	InChI=1S/C25H28ClN5O2/c1-14(2)13-27-24(32)16-7-10-20-21(11-16)31-22(15(3)28-20)29-30-23(31)18-12-17(8-9-19(18)26)33-25(4,5)6/h7-12,14H,13H2,1-6H3,(H,27,32)
InChIKey	InChI	1.03	NVNCEIGVCOOARY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4cc(OC(C)(C)C)ccc4Cl
SMILES	CACTVS	3.385	CC(C)CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4cc(OC(C)(C)C)ccc4Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NCC(C)C)c4cc(ccc4Cl)OC(C)(C)C
SMILES	OpenEye OEToolkits	2.0.6	Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NCC(C)C)c4cc(ccc4Cl)OC(C)(C)C

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数据于2024-07-17公开中

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