Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

38U : Summary

Code

38U

One-letter code

X

Molecule name

3-methyl-1H-indene-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-methyl-1H-indene-2-carboxylic acid
OpenEye OEToolkits 1.7.6 3-methyl-1H-indene-2-carboxylic acid

Formula

C11 H10 O2

Formal charge

0

Molecular weight

174.196 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C2=C(c1ccccc1C2)C
SMILES CACTVS 3.385 CC1=C(Cc2ccccc12)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC1=C(Cc2c1cccc2)C(=O)O
Canonical SMILES CACTVS 3.385 CC1=C(Cc2ccccc12)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=C(Cc2c1cccc2)C(=O)O

IUPAC InChI

InChI=1S/C11H10O2/c1-7-9-5-3-2-4-8(9)6-10(7)11(12)13/h2-5H,6H2,1H3,(H,12,13)

IUPAC InChI key

RONBYWGSEXDEKC-UHFFFAOYSA-N
38U

wwPDB Information

Atom count

23 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-09

Last modified at

2014-07-18

Status

Released

Obsoleted

Not Assigned