BioLiP

PDB

BioLiP

PDB CCD ID:

WAZ

Number of entries in BioLiP:

Chemical formula:

C18 H22 N4 O2 S

InChI:

InChI=1S/C18H22N4O2S/c1-11(2)6-13(9-24-3)20-18-21-15(17(23)22-18)7-12-4-5-14-16(8-12)25-10-19-14/h4-5,7-8,10-11,13H,6,9H2,1-3H3,(H2,20,21,22,23)/b15-7-/t13-/m1/s1

InChIKey:

CHQYAWLKOUOTQO-QVYJARAXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C[C@H](COC)NC1=N/C(=C\c2ccc3c(c2)scn3)/C(=O)N1
CACTVS 3.385	COC[C@@H](CC(C)C)NC1=NC(=C\c2ccc3ncsc3c2)/C(=O)N1
OpenEye OEToolkits 2.0.7	CC(C)CC(COC)NC1=NC(=Cc2ccc3c(c2)scn3)C(=O)N1
CACTVS 3.385	COC[CH](CC(C)C)NC1=NC(=Cc2ccc3ncsc3c2)C(=O)N1

Name:

(4~{Z})-4-(1,3-benzothiazol-6-ylmethylidene)-2-[[(2~{R})-1-methoxy-4-methyl-pentan-2-yl]amino]-1~{H}-imidazol-5-one

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).