BioLiP

PDB

BioLiP

PDB CCD ID:

I96

Number of entries in BioLiP:

Chemical formula:

C16 H18 N4 S2

InChI:

InChI=1S/C16H18N4S2/c1-11(2)13-7-3-4-8-14(13)17-15-18-16(20-19-15)22-10-12-6-5-9-21-12/h3-9,11H,10H2,1-2H3,(H2,17,18,19,20)

InChIKey:

QMNSHLAPQLBIGP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)c1ccccc1Nc2[nH]nc(n2)SCc3cccs3
CACTVS 3.341	CC(C)c1ccccc1Nc2[nH]nc(SCc3sccc3)n2
ACDLabs 10.04	n3c(SCc1sccc1)nc(Nc2ccccc2C(C)C)n3

Name:

N-(2-ISOPROPYLPHENYL)-3-[(2-THIENYLMETHYL)THIO]-1H-1,2,4-TRIAZOL-5-AMINE

ChEMBL:

CHEMBL230641

ZINC:

ZINC000014964398

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).