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BioLiP Library

PDB CCD ID: AKJ
Number of entries in BioLiP: 2
Chemical formula: C16 H20 F2 O4
InChI: InChI=1S/C16H20F2O4/c1-10(2)7-13(19)11-3-4-14(22-16(17)18)15(8-11)21-12-5-6-20-9-12/h3-4,8,10,12,16H,5-7,9H2,1-2H3/t12-/m0/s1
InChIKey: IXURVUHDDXFYDR-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)CC(=O)c1ccc(c(c1)OC2CCOC2)OC(F)F
ACDLabs 12.01C(F)(F)Oc2c(OC1COCC1)cc(cc2)C(=O)CC(C)C
CACTVS 3.385CC(C)CC(=O)c1ccc(OC(F)F)c(O[C@H]2CCOC2)c1
CACTVS 3.385CC(C)CC(=O)c1ccc(OC(F)F)c(O[CH]2CCOC2)c1
OpenEye OEToolkits 2.0.6CC(C)CC(=O)c1ccc(c(c1)O[C@H]2CCOC2)OC(F)F
Name:1-[4-(difluoromethoxy)-3-{[(3S)-oxolan-3-yl]oxy}phenyl]-3-methylbutan-1-one
ZINC: ZINC000040864223
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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