BioLiP

PDB

BioLiP

PDB CCD ID:

JYJ

Number of entries in BioLiP:

Chemical formula:

C19 H19 Cl N2 O2 S

InChI:

InChI=1S/C19H19ClN2O2S/c20-16-3-1-2-15(12-16)19(5-6-19)18(24)22-9-7-21(8-10-22)17(23)14-4-11-25-13-14/h1-4,11-13H,5-10H2

InChIKey:

QLLWPYBYUHWDTN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)Cl)C2(CC2)C(=O)N3CCN(CC3)C(=O)c4ccsc4
CACTVS 3.385	Clc1cccc(c1)C2(CC2)C(=O)N3CCN(CC3)C(=O)c4cscc4
ACDLabs 12.01	C1C(C1)(C(N2CCN(CC2)C(=O)c3ccsc3)=O)c4cccc(c4)Cl

Name:

{4-[1-(3-chlorophenyl)cyclopropane-1-carbonyl]piperazin-1-yl}(thiophen-3-yl)methanone

ZINC:

ZINC000095365203

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).