BioLiP

PDB

BioLiP

PDB CCD ID:

JK3

Number of entries in BioLiP:

Chemical formula:

C18 H17 Br Cl N3 O2

InChI:

InChI=1S/C18H17BrClN3O2/c1-2-8-22-9-11-23(12-10-22)17-13(20)4-3-5-14(17)21-18(24)15-6-7-16(19)25-15/h1,3-7H,8-12H2,(H,21,24)

InChIKey:

MEFJFXHHHNDHEN-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(Nc2cccc(Cl)c2N1CCN(CC#C)CC1)c3oc(Br)cc3
OpenEye OEToolkits 1.5.0	C#CCN1CCN(CC1)c2c(cccc2Cl)NC(=O)c3ccc(o3)Br
CACTVS 3.341	Clc1cccc(NC(=O)c2oc(Br)cc2)c1N3CCN(CC3)CC#C

Name:

5-bromo-N-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)phenyl)furan-2-carboxamide

ChEMBL:

CHEMBL1233749

DrugBank:

DB08021

ZINC:

ZINC000039258074

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).