Chemical Components in the PDB

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0W1 : Summary

Code

0W1

One-letter code

X

Molecule name

1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
OpenEye OEToolkits 1.7.6 1,3-dimethylthieno[2,3-c]pyrazole-5-carboxylic acid

Formula

C8 H8 N2 O2 S

Formal charge

0

Molecular weight

196.226 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1sc2c(c1)c(nn2C)C
SMILES CACTVS 3.370 Cn1nc(C)c2cc(sc12)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 Cc1c2cc(sc2n(n1)C)C(=O)O
Canonical SMILES CACTVS 3.370 Cn1nc(C)c2cc(sc12)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c2cc(sc2n(n1)C)C(=O)O

IUPAC InChI

InChI=1S/C8H8N2O2S/c1-4-5-3-6(8(11)12)13-7(5)10(2)9-4/h3H,1-2H3,(H,11,12)

IUPAC InChI key

QRANSYHQSVJLHX-UHFFFAOYSA-N
0W1

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

2012-07-16

Last modified at

2013-06-21

Status

Released

Obsoleted

Not Assigned