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BioLiP Library

PDB CCD ID: H1L
Number of entries in BioLiP: 13
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:
SoftwareSMILES
ACDLabs 12.01O=C(O)C(Oc2ccc(Oc1ncc(cc1Cl)C(F)(F)F)cc2)C
CACTVS 3.370C[C@@H](Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1)C(O)=O
OpenEye OEToolkits 1.7.6CC(C(=O)O)Oc1ccc(cc1)Oc2c(cc(cn2)C(F)(F)F)Cl
OpenEye OEToolkits 1.7.6C[C@H](C(=O)O)Oc1ccc(cc1)Oc2c(cc(cn2)C(F)(F)F)Cl
CACTVS 3.370C[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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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