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BioLiP

PDB CCD ID: H8O
Number of entries in BioLiP: 1
Chemical formula: C17 H16 F6 N2 O
InChI: InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15-/m0/s1
InChIKey: XEEQGYMUWCZPDN-WFASDCNBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C(C3CCCCN3)O
CACTVS 3.385O[C@H]([C@@H]1CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F
CACTVS 3.385O[CH]([CH]1CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)[C@@H]([C@@H]3CCCCN3)O
Name:(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol
ChEMBL: CHEMBL411685
ZINC: ZINC000003874185
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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