BioLiP

PDB

BioLiP

PDB CCD ID:

5LQ

Number of entries in BioLiP:

Chemical formula:

C17 H22 Cl N3 O3 S

InChI:

InChI=1S/C17H22ClN3O3S/c1-13-16(14-4-2-5-15(18)12-14)25(22,23)20-17(13)19-6-3-7-21-8-10-24-11-9-21/h2,4-5,12H,3,6-11H2,1H3,(H,19,20)

InChIKey:

JWMPLVBGKAZGQA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1=C(c2cccc(Cl)c2)[S](=O)(=O)N=C1NCCCN3CCOCC3
OpenEye OEToolkits 2.0.4	CC1=C(S(=O)(=O)N=C1NCCCN2CCOCC2)c3cccc(c3)Cl

Name:

5-(3-chlorophenyl)-4-methyl-~{N}-(3-morpholin-4-ylpropyl)-1,1-bis(oxidanylidene)-1,2-thiazol-3-amine

ZINC:

ZINC000020901037

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).