BioLiP

PDB

BioLiP

PDB CCD ID:

WW1

Number of entries in BioLiP:

Chemical formula:

C12 H13 N5 S

InChI:

InChI=1S/C12H13N5S/c1-9(10-5-3-2-4-6-10)7-18-12-16-15-11-13-8-14-17(11)12/h2-6,8-9H,7H2,1H3,(H,13,14,15)/t9-/m0/s1

InChIKey:

MWDGBNUBPZOQNW-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(CSc1nnc2n1nc[nH]2)c3ccccc3
CACTVS 3.385	C[CH](CSc1nnc2[nH]cnn12)c3ccccc3
OpenEye OEToolkits 2.0.7	C[C@@H](CSc1nnc2n1nc[nH]2)c3ccccc3
CACTVS 3.385	C[C@@H](CSc1nnc2[nH]cnn12)c3ccccc3
ACDLabs 12.01	c3nc1n(c(nn1)SCC(c2ccccc2)C)n3

Name:

3-{[(2R)-2-phenylpropyl]sulfanyl}-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole

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).