BioLiP

PDB

BioLiP

PDB CCD ID:

1WW

Number of entries in BioLiP:

Chemical formula:

C16 H13 Cl I N O4

InChI:

InChI=1S/C16H13ClINO4/c17-11-3-6-13(14(7-11)23-9-15(20)21)16(22)19-8-10-1-4-12(18)5-2-10/h1-7H,8-9H2,(H,19,22)(H,20,21)

InChIKey:

UQSRSOSZBNAGEM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(I)cc2
ACDLabs 12.01	O=C(c1c(OCC(=O)O)cc(Cl)cc1)NCc2ccc(I)cc2
OpenEye OEToolkits 1.7.6	c1cc(ccc1CNC(=O)c2ccc(cc2OCC(=O)O)Cl)I

Name:

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

ZINC:

ZINC000096174856

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).