BioLiP

PDB

BioLiP

PDB CCD ID:

IFA

Number of entries in BioLiP:

Chemical formula:

C17 H14 F2 I N O4

InChI:

InChI=1S/C17H14F2INO4/c1-25-15(22)4-5-21-17(24)12-6-9(7-14(20)16(12)23)11-3-2-10(18)8-13(11)19/h2-3,6-8,23H,4-5H2,1H3,(H,21,24)

InChIKey:

ZMRRBWRMQPQQAN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	COC(=O)CCNC(=O)c1cc(cc(c1O)I)c2ccc(cc2F)F
CACTVS 3.341	COC(=O)CCNC(=O)c1cc(cc(I)c1O)c2ccc(F)cc2F
ACDLabs 10.04	Ic2cc(c1ccc(F)cc1F)cc(C(=O)NCCC(=O)OC)c2O

Name:

METHYL N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINATE

DrugBank:

DB07962

ZINC:

ZINC000053683312

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).