BioLiP

PDB

BioLiP

PDB CCD ID:

A1H6V

Number of entries in BioLiP:

Chemical formula:

C19 H16 N6 O S

InChI:

InChI=1S/C19H16N6OS/c26-18(17-19(11-1-2-11)27-16-8-20-10-24(16)17)15-9-25(23-22-15)13-3-4-14-12(7-13)5-6-21-14/h3-11,18,21,26H,1-2H2/t18-/m1/s1

InChIKey:

WHDFFIFZAATNAB-GOSISDBHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[C@@H](c1cn(nn1)c2ccc3[nH]ccc3c2)c4n5cncc5sc4C6CC6
OpenEye OEToolkits 2.0.7	c1cc2c(cc[nH]2)cc1n3cc(nn3)C(c4c(sc5n4cnc5)C6CC6)O
CACTVS 3.385	O[CH](c1cn(nn1)c2ccc3[nH]ccc3c2)c4n5cncc5sc4C6CC6
OpenEye OEToolkits 2.0.7	c1cc2c(cc[nH]2)cc1n3cc(nn3)[C@@H](c4c(sc5n4cnc5)C6CC6)O

Name:

(~{R})-(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-[1-(1~{H}-indol-5-yl)-1,2,3-triazol-4-yl]methanol

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).