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Summary Geometry Related PDB entries

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Summary

Name:	1-[2-chloro-5-(2-methylpropoxy)phenyl]-N,4-dimethyl[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-(2-methylpropoxy)phenyl]-N,4-dimethyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
OpenEye OEToolkits	2.0.6	1-[2-chloranyl-5-(2-methylpropoxy)phenyl]-~{N},4-dimethyl-[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(ccc(c1)OCC(C)C)Cl)n4c23)C(NC)=O
InChI	InChI	1.03	InChI=1S/C22H22ClN5O2/c1-12(2)11-30-15-6-7-17(23)16(10-15)21-27-26-20-13(3)25-18-8-5-14(22(29)24-4)9-19(18)28(20)21/h5-10,12H,11H2,1-4H3,(H,24,29)
InChIKey	InChI	1.03	NUXSVUZDEZKZLN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4cc(OCC(C)C)ccc4Cl
SMILES	CACTVS	3.385	CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4cc(OCC(C)C)ccc4Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC)c4cc(ccc4Cl)OCC(C)C
SMILES	OpenEye OEToolkits	2.0.6	Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC)c4cc(ccc4Cl)OCC(C)C

221716

건을2024-06-26부터공개중

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