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BioLiP

PDB CCD ID: V37
Number of entries in BioLiP: 10
Chemical formula: C22 H25 N O2
InChI: InChI=1S/C22H25NO2/c24-22(18-9-5-2-6-10-18)25-21-15-19-11-12-20(16-21)23(19)14-13-17-7-3-1-4-8-17/h1-10,19-21H,11-16H2/t19-,20+,21+
InChIKey: ZVQCTZVWEBSXKK-AERCQKQUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352O=C(OC1C[CH]2CC[CH](C1)N2CCc3ccccc3)c4ccccc4
OpenEye OEToolkits 1.6.1c1ccc(cc1)CCN2[C@@H]3CC[C@H]2CC(C3)OC(=O)c4ccccc4
OpenEye OEToolkits 1.6.1c1ccc(cc1)CCN2C3CCC2CC(C3)OC(=O)c4ccccc4
CACTVS 3.352O=C(OC1C[C@H]2CC[C@@H](C1)N2CCc3ccccc3)c4ccccc4
Name:[(1R,5S)-8-PHENETHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE
ChEMBL: CHEMBL1947053
ZINC: ZINC000101644896
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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