Chemical Components in the PDB

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Q3C : Summary

Code

Q3C

One-letter code

X

Molecule name

quinoline-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 quinoline-3-carboxylic acid
OpenEye OEToolkits 1.7.6 quinoline-3-carboxylic acid

Formula

C10 H7 N O2

Formal charge

0

Molecular weight

173.168 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1cc2ccccc2nc1
SMILES CACTVS 3.370 OC(=O)c1cnc2ccccc2c1
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)cc(cn2)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)c1cnc2ccccc2c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)cc(cn2)C(=O)O

IUPAC InChI

InChI=1S/C10H7NO2/c12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,(H,12,13)

IUPAC InChI key

DJXNJVFEFSWHLY-UHFFFAOYSA-N
Q3C

wwPDB Information

Atom count

20 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-10

Last modified at

2013-05-17

Status

Released

Obsoleted

Not Assigned