Chemical Components in the PDB

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QO7 : Summary

Code

QO7

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(4-bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide
OpenEye OEToolkits 2.0.7 6-[(4-bromanyl-2-fluoranyl-phenyl)amino]-7-fluoranyl-~{N}-(2-hydroxyethyloxy)-3-methyl-benzimidazole-5-carboxamide

Formula

C17 H15 Br F2 N4 O3

Formal charge

0

Molecular weight

441.227 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccc(cc1F)Br)Nc2c(C(NOCCO)=O)cc3c(c2F)ncn3C
SMILES CACTVS 3.385 Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(cc12)C(=O)NOCCO
SMILES OpenEye OEToolkits 2.0.7 Cn1cnc2c1cc(c(c2F)Nc3ccc(cc3F)Br)C(=O)NOCCO
Canonical SMILES CACTVS 3.385 Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(cc12)C(=O)NOCCO
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1cnc2c1cc(c(c2F)Nc3ccc(cc3F)Br)C(=O)NOCCO

IUPAC InChI

InChI=1S/C17H15BrF2N4O3/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

ACWZRVQXLIRSDF-UHFFFAOYSA-N
QO7

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

2019-12-02

Last modified at

2021-03-12

Status

Released

Obsoleted

Not Assigned