BioLiP

PDB

BioLiP

PDB CCD ID:

OZI

Number of entries in BioLiP:

Chemical formula:

C18 H18 Cl3 N3 O2 S

InChI:

InChI=1S/C18H18Cl3N3O2S/c19-9-17(25)23-5-6-24(12-3-4-14(20)15(21)8-12)16(11-23)18(26)22-10-13-2-1-7-27-13/h1-4,7-8,16H,5-6,9-11H2,(H,22,26)/t16-/m0/s1

InChIKey:

DBKURSLDNAKNLU-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(sc1)CNC(=O)[C@@H]2CN(CCN2c3ccc(c(c3)Cl)Cl)C(=O)CCl
OpenEye OEToolkits 3.1.0.0	c1cc(sc1)CNC(=O)C2CN(CCN2c3ccc(c(c3)Cl)Cl)C(=O)CCl
CACTVS 3.385	ClCC(=O)N1CCN([CH](C1)C(=O)NCc2sccc2)c3ccc(Cl)c(Cl)c3
CACTVS 3.385	ClCC(=O)N1CCN([C@@H](C1)C(=O)NCc2sccc2)c3ccc(Cl)c(Cl)c3

Name:

(2~{S})-4-(2-chloranylethanoyl)-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide

ChEMBL:

CHEMBL5206532

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).