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Summary Geometry Related PDB entries

9E4

Summary

Name:	4-methoxy-N~1~-methyl-N~3~-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzene-1,3-dicarboxamide
Formula:	C20 H22 N6 O3
Formal charge:	0
Formula weight:	394.427 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-methoxy-N~1~-methyl-N~3~-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzene-1,3-dicarboxamide
OpenEye OEToolkits	2.0.6	4-methoxy-~{N}1-methyl-~{N}3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]benzene-1,3-dicarboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1ncn(C(C)C)c1c3cccc(NC(=O)c2cc(C(=O)NC)ccc2OC)n3
InChI	InChI	1.03	InChI=1S/C20H22N6O3/c1-12(2)26-11-22-25-18(26)15-6-5-7-17(23-15)24-20(28)14-10-13(19(27)21-3)8-9-16(14)29-4/h5-12H,1-4H3,(H,21,27)(H,23,24,28)
InChIKey	InChI	1.03	WOQOZRHVLYUXPM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)c1ccc(OC)c(c1)C(=O)Nc2cccc(n2)c3nncn3C(C)C
SMILES	CACTVS	3.385	CNC(=O)c1ccc(OC)c(c1)C(=O)Nc2cccc(n2)c3nncn3C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)n1cnnc1c2cccc(n2)NC(=O)c3cc(ccc3OC)C(=O)NC
SMILES	OpenEye OEToolkits	2.0.6	CC(C)n1cnnc1c2cccc(n2)NC(=O)c3cc(ccc3OC)C(=O)NC

218853

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