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BioLiP

PDB CCD ID: KG2
Number of entries in BioLiP: 2
Chemical formula: C22 H26 N O3
InChI: InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1/t17-,20-,23+/m1/s1
InChIKey: HOOSGZJRQIVJSZ-LLBVYWAGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[N+]12CCC(CC1)[CH](C2)OC(=O)C(O)(c3ccccc3)c4ccccc4
CACTVS 3.385C[N+]12CCC(CC1)[C@@H](C2)OC(=O)C(O)(c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.7C[N+]12CCC(CC1)[C@@H](C2)OC(=O)C(c3ccccc3)(c4ccccc4)O
OpenEye OEToolkits 2.0.7C[N+]12CCC(CC1)C(C2)OC(=O)C(c3ccccc3)(c4ccccc4)O
Name:[(3~{S})-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-oxidanyl-2,2-diphenyl-ethanoate
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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