Chemical Components in the PDB

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3EW : Summary

Code

3EW

One-letter code

X

Molecule name

5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide

Systematic names

ProgramVersionName
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

Formula

C17 H15 Br Cl F N4 O3

Formal charge

0

Molecular weight

457.681 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1ccc(c(Cl)c1)Nc2c(F)c3ncn(c3cc2C(=O)NOCCO)C
SMILES CACTVS 3.385 Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(cc12)C(=O)NOCCO
SMILES OpenEye OEToolkits 1.9.2 Cn1cnc2c1cc(c(c2F)Nc3ccc(cc3Cl)Br)C(=O)NOCCO
Canonical SMILES CACTVS 3.385 Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(cc12)C(=O)NOCCO
Canonical SMILES OpenEye OEToolkits 1.9.2 Cn1cnc2c1cc(c(c2F)Nc3ccc(cc3Cl)Br)C(=O)NOCCO

IUPAC InChI

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)

IUPAC InChI key

CYOHGALHFOKKQC-UHFFFAOYSA-N
3EW

wwPDB Information

Atom count

42 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-04

Last modified at

2014-09-19

Status

Released

Obsoleted

Not Assigned