BioLiP

PDB

BioLiP

PDB CCD ID:

X0Q

Number of entries in BioLiP:

Chemical formula:

C13 H9 N5 O2 S2

InChI:

InChI=1S/C13H9N5O2S2/c14-7-9-2-1-3-10(6-9)18-8-11(16-17-18)12-4-5-13(21-12)22(15,19)20/h1-6,8H,(H2,15,19,20)

InChIKey:

SUOSUWXLPRQCMG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[S](=O)(=O)c1sc(cc1)c2cn(nn2)c3cccc(c3)C#N
OpenEye OEToolkits 1.9.2	c1cc(cc(c1)n2cc(nn2)c3ccc(s3)S(=O)(=O)N)C#N
ACDLabs 12.01	O=S(=O)(c3sc(c2nnn(c1cc(C#N)ccc1)c2)cc3)N

Name:

5-[1-(3-cyanophenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide

ChEMBL:

CHEMBL2414070

ZINC:

ZINC000095920717

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).