BioLiP

PDB

BioLiP

PDB CCD ID:

0W1

Number of entries in BioLiP:

Chemical formula:

C8 H8 N2 O2 S

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)

InChIKey:

QRANSYHQSVJLHX-UHFFFAOYSA-N

SMILES:

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

Name:

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

ZINC:

ZINC000000158973

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).