BioLiP

PDB

BioLiP

PDB CCD ID:

H1L

Number of entries in BioLiP:

Chemical formula:

C15 H11 Cl F3 N O4

InChI:

InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)/t8-/m1/s1

InChIKey:

GOCUAJYOYBLQRH-MRVPVSSYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C(Oc2ccc(Oc1ncc(cc1Cl)C(F)(F)F)cc2)C
CACTVS 3.370	C[C@@H](Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1)C(O)=O
OpenEye OEToolkits 1.7.6	CC(C(=O)O)Oc1ccc(cc1)Oc2c(cc(cn2)C(F)(F)F)Cl
OpenEye OEToolkits 1.7.6	C[C@H](C(=O)O)Oc1ccc(cc1)Oc2c(cc(cn2)C(F)(F)F)Cl
CACTVS 3.370	C[CH](Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1)C(O)=O

Name:

(2R)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid;
HALOXYFOP INHIBITOR, R enantiomer

ChEMBL:

CHEMBL1233202

DrugBank:

DB07870

ZINC:

ZINC000000902175

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).