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BioLiP

PDB CCD ID: MOI
Number of entries in BioLiP: 7
Chemical formula: C17 H19 N O3
InChI: InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
InChIKey: BQJCRHHNABKAKU-KBQPJGBKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN1CC[C]23[CH]4Oc5c(O)ccc(C[CH]1[CH]2C=C[CH]4O)c35
CACTVS 3.341CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4O)c35
ACDLabs 10.04OC2C=CC5C4N(CCC51c3c(OC12)c(O)ccc3C4)C
OpenEye OEToolkits 1.5.0CN1CCC23c4c5ccc(c4OC2C(C=CC3C1C5)O)O
OpenEye OEToolkits 1.5.0C[N@]1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@H]1C5)O)O
Name:(7R,7AS,12BS)-3-METHYL-2,3,4,4A,7,7A-HEXAHYDRO-1H-4,12-METHANO[1]BENZOFURO[3,2-E]ISOQUINOLINE-7,9-DIOL;
MORPHINE;
(5A,6A)-7,8-DIDEHYDRO-4,5-EPOXY-17-METHYLMORPHINIAN-3,6-DIOL;
MORPHIUM;
MORPHIA;
DOLCONTIN;
DUROMORPH;
MORPHINA;
NEPENTHE
ChEMBL: CHEMBL70
DrugBank: DB00295
ZINC: ZINC000003812983
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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