Chemical Components in the PDB

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ZJA : Summary

Code

ZJA

One-letter code

X

Molecule name

5-(2-methylphenyl)thiophene-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(2-methylphenyl)thiophene-2-carboxylic acid
OpenEye OEToolkits 2.0.7 5-(2-methylphenyl)thiophene-2-carboxylic acid

Formula

C12 H10 O2 S

Formal charge

0

Molecular weight

218.272 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(=O)c1ccc(s1)c1ccccc1C
SMILES CACTVS 3.385 Cc1ccccc1c2sc(cc2)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1c2ccc(s2)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1ccccc1c2sc(cc2)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1c2ccc(s2)C(=O)O

IUPAC InChI

InChI=1S/C12H10O2S/c1-8-4-2-3-5-9(8)10-6-7-11(15-10)12(13)14/h2-7H,1H3,(H,13,14)

IUPAC InChI key

BSOIGQKKGJNDJD-UHFFFAOYSA-N
ZJA

wwPDB Information

Atom count

25 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-29

Last modified at

2022-02-04

Status

Released

Obsoleted

Not Assigned