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BioLiP

PDB CCD ID: R7M
Number of entries in BioLiP: 5
Chemical formula: C12 H9 F5 O4
InChI: InChI=1S/C12H9F5O4/c1-20-6-2-3-7-8(18)5-10(19,21-9(7)4-6)11(13,14)12(15,16)17/h2-4,19H,5H2,1H3/t10-/m1/s1
InChIKey: NQJASZMLBMBHRG-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C2(CC(=O)c1c(cc(cc1)OC)O2)(C(F)(F)C(F)(F)F)O
CACTVS 3.385COc1ccc2C(=O)C[C@@](O)(Oc2c1)C(F)(F)C(F)(F)F
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)O[C@](CC2=O)(C(C(F)(F)F)(F)F)O
CACTVS 3.385COc1ccc2C(=O)C[C](O)(Oc2c1)C(F)(F)C(F)(F)F
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)OC(CC2=O)(C(C(F)(F)F)(F)F)O
Name:(2R)-2-hydroxy-7-methoxy-2-(pentafluoroethyl)-2,3-dihydro-4H-1-benzopyran-4-one
ZINC: ZINC000000305070
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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