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BioLiP

PDB CCD ID: V11
Number of entries in BioLiP: 8
Chemical formula: C22 H25 N O3
InChI: InChI=1S/C22H25NO3/c24-21(16-7-3-1-4-8-16)15-23-18-11-12-19(23)14-20(13-18)26-22(25)17-9-5-2-6-10-17/h1-10,18-21,24H,11-15H2/t18-,19+,20+,21-/m0/s1
InChIKey: CAELFFAMXVUOKR-BQJUDKOJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1ccc(cc1)[C@H](CN2[C@H]3CC[C@@H]2CC(C3)OC(=O)c4ccccc4)O
CACTVS 3.352O[C@@H](CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)c3ccccc3)c4ccccc4
CACTVS 3.352O[CH](CN1[CH]2CC[CH]1CC(C2)OC(=O)c3ccccc3)c4ccccc4
OpenEye OEToolkits 1.6.1c1ccc(cc1)C(CN2C3CCC2CC(C3)OC(=O)c4ccccc4)O
Name:[(1S,5R)-8-[(2R)-2-HYDROXY-2-PHENYL-ETHYL]-8-AZABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE
ChEMBL: CHEMBL1947058
ZINC: ZINC000101644909
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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