BioLiP

PDB

BioLiP

PDB CCD ID:

A1EOA

Number of entries in BioLiP:

Chemical formula:

C14 H13 N3 O2 S2

InChI:

InChI=1S/C14H13N3O2S2/c18-14(19)12-5-13(16-15-12)17(6-10-1-3-20-8-10)7-11-2-4-21-9-11/h1-5,8-9H,6-7H2,(H,15,16)(H,18,19)

InChIKey:

SQUDZZYXGWLQLZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cscc1CN(Cc2ccsc2)c3cc([nH]n3)C(=O)O
CACTVS 3.385	OC(=O)c1[nH]nc(c1)N(Cc2cscc2)Cc3cscc3

Name:

3-[bis(thiophen-3-ylmethyl)amino]-1~{H}-pyrazole-5-carboxylic acid

ChEMBL:

CHEMBL564300

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).