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BioLiP

PDB CCD ID: O7B
Number of entries in BioLiP: 20
Chemical formula: C19 H24 N2 O
InChI: InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1
InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c3c(c1)C(=O)N(C[C@H]3CCC2)[C@@H]4CN5CCC4CC5
CACTVS 3.385O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]4CN5CCC4CC5
CACTVS 3.385O=C1N(C[CH]2CCCc3cccc1c23)[CH]4CN5CCC4CC5
OpenEye OEToolkits 2.0.7c1cc2c3c(c1)C(=O)N(CC3CCC2)C4CN5CCC4CC5
Name:(3~{a}~{S})-2-[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]-3~{a},4,5,6-tetrahydro-3~{H}-benzo[de]isoquinolin-1-one;
Palonosetron;
Aloxi
ChEMBL: CHEMBL1189679
DrugBank: DB00377
ZINC: ZINC000003795819
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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