Chemical Components in the PDB

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FIV : Summary

Code

FIV

One-letter code

X

Molecule name

naphthalene-2-carboxylic acid

Synonyms

2-naphthoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 naphthalene-2-carboxylic acid
OpenEye OEToolkits 1.7.6 naphthalene-2-carboxylic acid

Formula

C11 H8 O2

Formal charge

0

Molecular weight

172.18 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c2ccc1c(cccc1)c2
SMILES CACTVS 3.370 OC(=O)c1ccc2ccccc2c1
SMILES OpenEye OEToolkits 1.7.6 c1ccc2cc(ccc2c1)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)c1ccc2ccccc2c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2cc(ccc2c1)C(=O)O

IUPAC InChI

InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)

IUPAC InChI key

UOBYKYZJUGYBDK-UHFFFAOYSA-N

Is part of

H6F
FIV

wwPDB Information

Atom count

21 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-04-10

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned