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BioLiP

PDB CCD ID: JLD
Number of entries in BioLiP: 1
Chemical formula: C13 H18 F N O
InChI: InChI=1S/C13H18FNO/c1-15-7-6-13(11(8-15)9-16)10-2-4-12(14)5-3-10/h2-5,11,13,16H,6-9H2,1H3/t11-,13-/m0/s1
InChIKey: CXRHUYYZISIIMT-AAEUAGOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1CC[C@H]([C@@H](C1)CO)c2ccc(cc2)F
CACTVS 3.385CN1CC[CH]([CH](CO)C1)c2ccc(F)cc2
ACDLabs 12.01c2(C1CCN(C)CC1CO)ccc(cc2)F
CACTVS 3.385CN1CC[C@H]([C@H](CO)C1)c2ccc(F)cc2
OpenEye OEToolkits 2.0.6CN1CCC(C(C1)CO)c2ccc(cc2)F
Name:[(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol
ChEMBL: CHEMBL4971536
ZINC: ZINC000002529787
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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