Chemical Components in the PDB

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TVC : Summary

Code

TVC

One-letter code

X

Molecule name

3-naphthalen-2-ylbenzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-naphthalen-2-ylbenzoic acid

Formula

C17 H12 O2

Formal charge

0

Molecular weight

248.276 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1cccc(c1)c2ccc3ccccc3c2
SMILES OpenEye OEToolkits 2.0.6 c1ccc2cc(ccc2c1)c3cccc(c3)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1cccc(c1)c2ccc3ccccc3c2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2cc(ccc2c1)c3cccc(c3)C(=O)O

IUPAC InChI

InChI=1S/C17H12O2/c18-17(19)16-7-3-6-14(11-16)15-9-8-12-4-1-2-5-13(12)10-15/h1-11H,(H,18,19)

IUPAC InChI key

QOPDOKREBSOVNG-UHFFFAOYSA-N
TVC

wwPDB Information

Atom count

31 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-27

Last modified at

2018-01-05

Status

Released

Obsoleted

Not Assigned