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BioLiP

PDB CCD ID: QNB
Number of entries in BioLiP: 2
Chemical formula: C21 H23 N O3
InChI: InChI=1S/C21H23NO3/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19,24H,11-15H2/t19-/m0/s1
InChIKey: HGMITUYOCPPQLE-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(c2ccccc2)(C(=O)O[C@H]3CN4CCC3CC4)O
ACDLabs 12.01O=C(OC2C1CCN(CC1)C2)C(O)(c3ccccc3)c4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(c2ccccc2)(C(=O)OC3CN4CCC3CC4)O
CACTVS 3.370OC(C(=O)O[CH]1CN2CCC1CC2)(c3ccccc3)c4ccccc4
CACTVS 3.370OC(C(=O)O[C@H]1CN2CCC1CC2)(c3ccccc3)c4ccccc4
Name:(3R)-1-azabicyclo[2.2.2]oct-3-yl hydroxy(diphenyl)acetate
ChEMBL: CHEMBL558910
ZINC: ZINC000000057478
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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