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BioLiP

PDB CCD ID: BS2
Number of entries in BioLiP: 6
Chemical formula: C29 H32 N O
InChI: InChI=1S/C29H31NO/c1-2-8-21(9-3-1)20-30-24-16-17-25(30)19-26(18-24)31-29-27-12-6-4-10-22(27)14-15-23-11-5-7-13-28(23)29/h1-13,24-26,29H,14-20H2/p+1/t24-,25+,26+
InChIKey: DZOFIEFQFCWGIY-GPOLMCQNSA-O
SMILES:
SoftwareSMILES
CACTVS 3.352C1C[CH]2CC(C[CH]1[NH+]2Cc3ccccc3)OC4c5ccccc5CCc6ccccc46
OpenEye OEToolkits 1.6.1c1ccc(cc1)C[NH+]2C3CCC2CC(C3)OC4c5ccccc5CCc6c4cccc6
CACTVS 3.352C1C[C@H]2CC(C[C@@H]1[NH+]2Cc3ccccc3)OC4c5ccccc5CCc6ccccc46
OpenEye OEToolkits 1.6.1c1ccc(cc1)C[NH+]2[C@@H]3CC[C@H]2CC(C3)OC4c5ccccc5CCc6c4cccc6
ACDLabs 10.04O(C3c1ccccc1CCc2ccccc23)C6CC5[NH+](Cc4ccccc4)C(CC5)C6
Name:(3-ENDO,8-ANTI)-8-BENZYL-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8-AZONIABICYCLO[3.2.1]OCTANE
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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