BioLiP

PDB

BioLiP

PDB CCD ID:

8KY

Number of entries in BioLiP:

Chemical formula:

C21 H23 Cl N2 O4

InChI:

InChI=1S/C21H23ClN2O4/c1-13(2)14-6-5-7-15(10-14)21(3,4)24-20(27)23-16-8-9-17(22)18(11-16)28-12-19(25)26/h5-11H,1,12H2,2-4H3,(H,25,26)(H2,23,24,27)

InChIKey:

NIAYZIDQFFFUTN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(OCC(O)=O)c2
OpenEye OEToolkits 2.0.6	CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)OCC(=O)O)Cl
ACDLabs 12.01	CC(c1cccc(\C(=C)C)c1)(C)NC(=O)Nc2cc(OCC(=O)O)c(Cl)cc2

Name:

{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenoxy}acetic acid

ZINC:

ZINC000584905503

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).