BioLiP

PDB

BioLiP

PDB CCD ID:

PZJ

Number of entries in BioLiP:

Chemical formula:

C14 H19 Cl N2 O3 S

InChI:

InChI=1S/C14H19ClN2O3S/c15-11-3-1-2-4-12(11)16-5-7-17(8-6-16)13-9-21(19,20)10-14(13)18/h1-4,13-14,18H,5-10H2/t13-,14-/m0/s1

InChIKey:

CRYVRLLTCKZRFB-KBPBESRZSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C1(CS(CC1N3CCN(c2c(cccc2)Cl)CC3)(=O)=O)O
CACTVS 3.385	O[CH]1C[S](=O)(=O)C[CH]1N2CCN(CC2)c3ccccc3Cl
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)N2CCN(CC2)C3CS(=O)(=O)CC3O)Cl
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)N2CCN(CC2)[C@H]3CS(=O)(=O)C[C@@H]3O)Cl
CACTVS 3.385	O[C@H]1C[S](=O)(=O)C[C@@H]1N2CCN(CC2)c3ccccc3Cl

Name:

(3R,4R)-4-[4-(2-Chlorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol

ChEMBL:

CHEMBL4533934

ZINC:

ZINC000032743327

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).