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BioLiP Library

PDB CCD ID: AXJ
Number of entries in BioLiP: 1
Chemical formula: C15 H25 N O
InChI: InChI=1S/C15H25NO/c1-15(2)12-6-5-11(14(15)8-12)9-16-7-3-4-13(16)10-17/h5,12-14,17H,3-4,6-10H2,1-2H3/t12-,13+,14-/m0/s1
InChIKey: MTWNYZLGPQWNAM-MJBXVCDLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(C)[C@H]2CC=C(CN3CCC[C@@H]3CO)[C@@H]1C2
CACTVS 3.385CC1(C)[CH]2CC=C(CN3CCC[CH]3CO)[CH]1C2
OpenEye OEToolkits 2.0.6CC1([C@H]2CC=C([C@@H]1C2)CN3CCC[C@@H]3CO)C
OpenEye OEToolkits 2.0.6CC1(C2CC=C(C1C2)CN3CCCC3CO)C
Name:[(2~{R})-1-[[(1~{R},5~{S})-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pyrrolidin-2-yl]methanol
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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