Chemical Components in the PDB

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WRY : Summary

Code

WRY

One-letter code

X

Molecule name

7-fluoro-N,2-dimethylquinoline-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 7-fluoro-N,2-dimethylquinoline-3-carboxamide
OpenEye OEToolkits 2.0.7 7-fluoranyl-~{N},2-dimethyl-quinoline-3-carboxamide

Formula

C12 H11 F N2 O

Formal charge

0

Molecular weight

218.227 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C)C(=O)c2cc1ccc(F)cc1nc2C
SMILES CACTVS 3.385 CNC(=O)c1cc2ccc(F)cc2nc1C
SMILES OpenEye OEToolkits 2.0.7 Cc1c(cc2ccc(cc2n1)F)C(=O)NC
Canonical SMILES CACTVS 3.385 CNC(=O)c1cc2ccc(F)cc2nc1C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(cc2ccc(cc2n1)F)C(=O)NC

IUPAC InChI

InChI=1S/C12H11FN2O/c1-7-10(12(16)14-2)5-8-3-4-9(13)6-11(8)15-7/h3-6H,1-2H3,(H,14,16)

IUPAC InChI key

XTBYDIXZNAOPDG-UHFFFAOYSA-N
WRY

wwPDB Information

Atom count

27 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-04

Last modified at

2021-01-08

Status

Released

Obsoleted

Not Assigned