BioLiP

PDB

BioLiP

PDB CCD ID:

RXD

Number of entries in BioLiP:

Chemical formula:

C21 H18 F N3 O6

InChI:

InChI=1S/C21H18FN3O6/c22-8-9-31-14-3-1-2-12(10-14)23-17(26)6-7-18(27)24-13-4-5-15-16(11-13)19(28)21(30)25-20(15)29/h1-5,10-11H,6-9H2,(H,23,26)(H,24,27)(H,25,29,30)

InChIKey:

DQXBKUVWJSZHSI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)OCCF)NC(=O)CCC(=O)Nc2ccc3c(c2)C(=O)C(=O)NC3=O
ACDLabs 10.04	FCCOc1cccc(c1)NC(=O)CCC(=O)Nc2ccc3C(=O)NC(=O)C(=O)c3c2
CACTVS 3.341	FCCOc1cccc(NC(=O)CCC(=O)Nc2ccc3C(=O)NC(=O)C(=O)c3c2)c1

Name:

N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide

DrugBank:

DB08499

ZINC:

ZINC000039127317

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).