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Summary Geometry Related PDB entries

3EW

Summary

Name:	5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide
Formula:	C17 H15 Br Cl F N4 O3
Formal charge:	0
Formula weight:	457.681 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide
OpenEye OEToolkits	1.9.2	6-[(4-bromanyl-2-chloranyl-phenyl)amino]-7-fluoranyl-N-(2-hydroxyethyloxy)-3-methyl-benzimidazole-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1ccc(c(Cl)c1)Nc2c(F)c3ncn(c3cc2C(=O)NOCCO)C
InChI	InChI	1.03	InChI=1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)
InChIKey	InChI	1.03	CYOHGALHFOKKQC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(cc12)C(=O)NOCCO
SMILES	CACTVS	3.385	Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(cc12)C(=O)NOCCO
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cn1cnc2c1cc(c(c2F)Nc3ccc(cc3Cl)Br)C(=O)NOCCO
SMILES	OpenEye OEToolkits	1.9.2	Cn1cnc2c1cc(c(c2F)Nc3ccc(cc3Cl)Br)C(=O)NOCCO

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