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BioLiP

PDB CCD ID: P1M
Number of entries in BioLiP: 4
Chemical formula: C15 H21 Br N2
InChI: InChI=1S/C15H21BrN2/c1-18-12-5-4-6-13(18)10-11(9-12)17-15-8-3-2-7-14(15)16/h2-3,7-8,11-13,17H,4-6,9-10H2,1H3/t11-,12+,13-
InChIKey: UZJWAFOJOSGEKL-CLLJXQQHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1C2CCCC1CC(C2)Nc3ccccc3Br
OpenEye OEToolkits 2.0.7CN1[C@@H]2CCC[C@H]1CC(C2)Nc3ccccc3Br
ACDLabs 12.01C2(CC1CCCC(N1C)C2)Nc3c(Br)cccc3
CACTVS 3.385CN1[C@@H]2CCC[C@H]1C[C@H](C2)Nc3ccccc3Br
CACTVS 3.385CN1[CH]2CCC[CH]1C[CH](C2)Nc3ccccc3Br
Name:(3-endo)-N-(2-bromophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
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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