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BioLiP

PDB CCD ID: XQ7
Number of entries in BioLiP: 2
Chemical formula: C16 H23 F2 N O2
InChI: InChI=1S/C16H23F2NO2/c17-16(18)7-4-12(5-8-16)11-21-14-3-1-2-13(10-14)15(20)6-9-19/h1-3,10,12,15,20H,4-9,11,19H2/t15-/m1/s1
InChIKey: SXUQDOSXLJQVRA-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCC[C@@H](O)c1cccc(OCC2CCC(F)(F)CC2)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OCC2CCC(CC2)(F)F)[C@@H](CCN)O
CACTVS 3.385NCC[CH](O)c1cccc(OCC2CCC(F)(F)CC2)c1
ACDLabs 12.01FC1(CCC(CC1)COc2cccc(c2)C(O)CCN)F
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OCC2CCC(CC2)(F)F)C(CCN)O
Name:(1R)-3-amino-1-{3-[(4,4-difluorocyclohexyl)methoxy]phenyl}propan-1-ol;
gem-difluoro-(R)-emixustat
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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