BioLiP

PDB

BioLiP

PDB CCD ID:

A1H67

Number of entries in BioLiP:

Chemical formula:

C15 H16 Cl N3 O3 S2

InChI:

InChI=1S/C15H16ClN3O3S2/c1-10-14(20)18(2)7-8-19(10)15-13(17-9-23-15)24(21,22)12-6-4-3-5-11(12)16/h3-6,9-10H,7-8H2,1-2H3/t10-/m1/s1

InChIKey:

ZEBFBVIHQROWLN-SNVBAGLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H]1C(=O)N(CCN1c2c(ncs2)S(=O)(=O)c3ccccc3Cl)C
CACTVS 3.385	C[C@H]1N(CCN(C)C1=O)c2scnc2[S](=O)(=O)c3ccccc3Cl
OpenEye OEToolkits 2.0.7	CC1C(=O)N(CCN1c2c(ncs2)S(=O)(=O)c3ccccc3Cl)C
CACTVS 3.385	C[CH]1N(CCN(C)C1=O)c2scnc2[S](=O)(=O)c3ccccc3Cl

Name:

(3R)-4-[4-(2-chlorophenyl)sulfonyl-1,3-thiazol-5-yl]-1,3-dimethyl-piperazin-2-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).