Chemical Components in the PDB

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59Y : Summary

Code

59Y

One-letter code

X

Molecule name

8-(naphthalen-1-yl)quinoline-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 8-(naphthalen-1-yl)quinoline-2-carboxylic acid
OpenEye OEToolkits 1.9.2 8-naphthalen-1-ylquinoline-2-carboxylic acid

Formula

C20 H13 N O2

Formal charge

0

Molecular weight

299.323 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(cccc2ccc(nc12)C(=O)O)c4c3c(cccc3)ccc4
SMILES CACTVS 3.385 OC(=O)c1ccc2cccc(c3cccc4ccccc34)c2n1
SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)cccc2c3cccc4c3nc(cc4)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc2cccc(c3cccc4ccccc34)c2n1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)cccc2c3cccc4c3nc(cc4)C(=O)O

IUPAC InChI

InChI=1S/C20H13NO2/c22-20(23)18-12-11-14-7-4-10-17(19(14)21-18)16-9-3-6-13-5-1-2-8-15(13)16/h1-12H,(H,22,23)

IUPAC InChI key

QMAYJELNBDAEMC-UHFFFAOYSA-N
59Y

wwPDB Information

Atom count

36 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-28

Last modified at

2015-09-25

Status

Released

Obsoleted

Not Assigned