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BioLiP

PDB CCD ID: 92Y
Number of entries in BioLiP: 1
Chemical formula: C16 H23 N O
InChI: InChI=1S/C16H23NO/c1-17(2)11-14-12-8-9-16(10-12,15(14)18)13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3/t12-,14-,15-,16+/m0/s1
InChIKey: HGNFUCJMHJYHIN-QCEMKRCNSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1cccc(c1)C32C(O)C(C(CC2)C3)CN(C)C
OpenEye OEToolkits 2.0.6CN(C)CC1C2CCC(C2)(C1O)c3ccccc3
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CN(C)C[C@H]1[C@H]2CC[C@](C2)([C@H]1O)c3ccccc3
CACTVS 3.385CN(C)C[CH]1[CH]2CC[C](C2)([CH]1O)c3ccccc3
Name:(1R,2S,3R,4S)-3-[(dimethylamino)methyl]-1-phenylbicyclo[2.2.1]heptan-2-ol
ChEMBL: CHEMBL5181544
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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