BioLiP

PDB

BioLiP

PDB CCD ID:

Y4E

Number of entries in BioLiP:

Chemical formula:

C10 H12 N2 S2

InChI:

InChI=1S/C10H12N2S2/c13-5-10-12-8-4-2-1-3-7(8)11-9(12)6-14-10/h1-4,9-11,13H,5-6H2/t9-,10-/m1/s1

InChIKey:

PBXWHODMWKJRIF-NXEZZACHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)NC3N2C(SC3)CS
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)N[C@@H]3N2[C@H](SC3)CS
CACTVS 3.385	SC[CH]1SC[CH]2Nc3ccccc3N12
CACTVS 3.385	SC[C@H]1SC[C@@H]2Nc3ccccc3N12

Name:

[(1~{R},3~{a}~{R})-1,3,3~{a},4-tetrahydro-[1,3]thiazolo[3,4-a]benzimidazol-1-yl]methanethiol

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).