BioLiP

PDB

BioLiP

PDB CCD ID:

MRA

Number of entries in BioLiP:

Chemical formula:

C17 H13 F3 N2 O3

InChI:

InChI=1S/C17H13F3N2O3/c1-2-10-3-6-14(13(19)9-10)21-16-11(4-5-12(18)15(16)20)17(24)22-25-8-7-23/h1,3-6,9,21,23H,7-8H2,(H,22,24)

InChIKey:

AMNKRBRQQAMACZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(NOCCO)c1c(c(F)c(F)cc1)Nc2ccc(C#C)cc2F
OpenEye OEToolkits 1.5.0	C#Cc1ccc(c(c1)F)Nc2c(ccc(c2F)F)C(=O)NOCCO
CACTVS 3.341	OCCONC(=O)c1ccc(F)c(F)c1Nc2ccc(cc2F)C#C

Name:

2-[(4-ETHYNYL-2-FLUOROPHENYL)AMINO]-3,4-DIFLUORO-N-(2-HYDROXYETHOXY)BENZAMIDE

DrugBank:

DB08208

ZINC:

ZINC000003816828

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).