BioLiP

PDB

BioLiP

PDB CCD ID:

4O9

Number of entries in BioLiP:

Chemical formula:

C16 H11 Cl F2 I N O4

InChI:

InChI=1S/C16H11ClF2INO4/c17-8-1-2-10(14(3-8)25-7-15(22)23)16(24)21-6-11-12(18)4-9(20)5-13(11)19/h1-5H,6-7H2,(H,21,24)(H,22,23)

InChIKey:

CVVNVYYIZYRUDK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)COc1cc(Cl)ccc1C(=O)NCc2c(F)cc(I)cc2F
OpenEye OEToolkits 1.7.6	c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2c(cc(cc2F)I)F
ACDLabs 12.01	O=C(c1c(OCC(=O)O)cc(Cl)cc1)NCc2c(F)cc(I)cc2F

Name:

{5-chloro-2-[(2,6-difluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid

ZINC:

ZINC000096174858

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).