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Summary Geometry Related PDB entries

877

Summary

Name:	N-(4-AMINO-5-CYANO-6-ETHOXYPYRIDIN-2-YL)-2-(4-BROMO-2,5-DIMETHOXYPHENYL)ACETAMIDE
Formula:	C18 H19 Br N4 O4
Formal charge:	0
Formula weight:	435.272 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-(4-amino-5-cyano-6-ethoxypyridin-2-yl)-2-(4-bromo-2,5-dimethoxyphenyl)acetamide
OpenEye OEToolkits	1.5.0	N-(4-amino-5-cyano-6-ethoxy-pyridin-2-yl)-2-(4-bromo-2,5-dimethoxy-phenyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc1c(OC)cc(c(OC)c1)CC(=O)Nc2nc(OCC)c(C#N)c(c2)N
SMILES_CANONICAL	CACTVS	3.341	CCOc1nc(NC(=O)Cc2cc(OC)c(Br)cc2OC)cc(N)c1C#N
SMILES	CACTVS	3.341	CCOc1nc(NC(=O)Cc2cc(OC)c(Br)cc2OC)cc(N)c1C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCOc1c(c(cc(n1)NC(=O)Cc2cc(c(cc2OC)Br)OC)N)C#N
SMILES	OpenEye OEToolkits	1.5.0	CCOc1c(c(cc(n1)NC(=O)Cc2cc(c(cc2OC)Br)OC)N)C#N
InChI	InChI	1.03	InChI=1S/C18H19BrN4O4/c1-4-27-18-11(9-20)13(21)8-16(23-18)22-17(24)6-10-5-15(26-3)12(19)7-14(10)25-2/h5,7-8H,4,6H2,1-3H3,(H3,21,22,23,24)
InChIKey	InChI	1.03	GKODDLYLEKSDJL-UHFFFAOYSA-N

223166

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