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BioLiP

PDB CCD ID: QDN
Number of entries in BioLiP: 5
Chemical formula: C20 H24 N2 O2
InChI: InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1
InChIKey: LOUPRKONTZGTKE-LHHVKLHASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2COc1ccc2c(c1)c(ccn2)C(C3CC4CCN3CC4C=C)O
OpenEye OEToolkits 1.9.2COc1ccc2c(c1)c(ccn2)[C@@H]([C@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)O
CACTVS 3.385COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)c2c1
CACTVS 3.385COc1ccc2nccc([CH](O)[CH]3C[CH]4CC[N]3C[CH]4C=C)c2c1
ACDLabs 12.01O(c4cc1c(nccc1C(O)C2N3CCC(C2)C(/C=C)C3)cc4)C
Name:Quinidine;
(9S)-6'-methoxycinchonan-9-ol
ChEMBL: CHEMBL1294
DrugBank: DB00908
ZINC: ZINC000003831405
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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