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BioLiP

PDB CCD ID: OOX
Number of entries in BioLiP: 6
Chemical formula: C18 H21 N O4
InChI: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1
InChIKey: BRUQQQPBMZOVGD-XFKAJCMBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCC23c4c5ccc(c4OC2C(=O)CCC3(C1C5)O)OC
OpenEye OEToolkits 2.0.7CN1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@]3([C@H]1C5)O)OC
CACTVS 3.385COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
ACDLabs 12.01O=C1CCC2(O)C3Cc4ccc(OC)c5OC1C2(CCN3C)c54
CACTVS 3.385COc1ccc2C[CH]3N(C)CC[C]45[CH](Oc1c24)C(=O)CC[C]35O
Name:14-hydroxy-3-methoxy-17-methyl-5beta-4,5-epoxymorphinan-6-one;
Oxycodone
ChEMBL: CHEMBL656
DrugBank: DB00497
ZINC: ZINC000000403533
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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