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BioLiP

PDB CCD ID: 6H1
Number of entries in BioLiP: 6
Chemical formula: C15 H11 F3 O3
InChI: InChI=1S/C15H11F3O3/c16-15(17,18)11-3-1-9(2-4-11)5-10-6-13-14(7-12(10)19)21-8-20-13/h1-4,6-7,19H,5,8H2
InChIKey: CZTARKWMYGFNTE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(ccc1Cc2cc3c(cc2O)OCO3)C(F)(F)F
CACTVS 3.385Oc1cc2OCOc2cc1Cc3ccc(cc3)C(F)(F)F
ACDLabs 12.01c1(ccc(cc1)C(F)(F)F)Cc3c(cc2OCOc2c3)O
Name:6-{[4-(trifluoromethyl)phenyl]methyl}-2H-1,3-benzodioxol-5-ol
ZINC: ZINC000584904688
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).
  • 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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