BioLiP

PDB

BioLiP

PDB CCD ID:

O4V

Number of entries in BioLiP:

Chemical formula:

C17 H18 N4 O3 S

InChI:

InChI=1S/C17H18N4O3S/c1-3-24-15-7-5-4-6-14(15)21-16(18)17(19-20-21)25(22,23)13-10-8-12(2)9-11-13/h4-11H,3,18H2,1-2H3

InChIKey:

IDPPLGOKMUUTFP-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c2(c(n(c1c(cccc1)OCC)nn2)N)S(c3ccc(cc3)C)(=O)=O
CACTVS 3.385	CCOc1ccccc1n2nnc(c2N)[S](=O)(=O)c3ccc(C)cc3
OpenEye OEToolkits 2.0.7	CCOc1ccccc1n2c(c(nn2)S(=O)(=O)c3ccc(cc3)C)N

Name:

1-(2-ethoxyphenyl)-4-[(4-methylphenyl)sulfonyl]-1H-1,2,3-triazol-5-amine

ChEMBL:

CHEMBL1530729

ZINC:

ZINC000006817538

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).