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BioLiP

PDB CCD ID: JPV
Number of entries in BioLiP: 2
Chemical formula: C14 H16 N2 O
InChI: InChI=1S/C14H16N2O/c17-13-7-15-8-5-10-9-3-1-2-4-12(9)16-14(10)11(13)6-8/h1-4,8,11,13,15-17H,5-7H2/t8-,11+,13-/m0/s1
InChIKey: JSQMIQJGYNNWQB-KDDOJWQBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c3c([nH]2)C4CC(C3)NCC4O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c3c([nH]2)[C@@H]4C[C@H](C3)NC[C@@H]4O
ACDLabs 12.01c21nc3C4C(O)CNC(Cc3c1cccc2)C4
CACTVS 3.385O[CH]1CN[CH]2C[CH]1c3[nH]c4ccccc4c3C2
CACTVS 3.385O[C@H]1CN[C@@H]2C[C@H]1c3[nH]c4ccccc4c3C2
Name:(2R,5R,6S)-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol
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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