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- ChemComp-MOI: (7R,7AS,12BS)-3-METHYL-2,3,4,4A,7,7A-HEXAHYDRO-1H-4,12-METHANO[1]... -

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Basic information

EntryDatabase: PDB chemical components / ID: MOI
NameName: (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
Synonyms: MORPHINE; (5A,6A)-7,8-DIDEHYDRO-4,5-EPOXY-17-METHYLMORPHINIAN-3,6-DIOL; MORPHIUM; MORPHIA; DOLCONTIN; DUROMORPH; MORPHINA; NEPENTHE

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Chemical information

Composition
Formula: C17H19NO3 / Number of atoms: 40 / Formula weight: 285.338 / Formal charge: 0
Others

1q0y

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: MOI / Model coordinates PDB-ID: 1Q0Y
History
Create componentJul 29, 2003
Modify descriptorJun 4, 2011
Modify synonymsMay 27, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04OC2C=CC5C4N(CCC51c3c(OC12)c(O)ccc3C4)C
CACTVS 3.341CN1CC[C]23[CH]4Oc5c(O)ccc(C[CH]1[CH]2C=C[CH]4O)c35
OpenEye OEToolkits 1.5.0CN1CCC23c4c5ccc(c4OC2C(C=CC3C1C5)O)O

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SMILES CANONICAL

CACTVS 3.341CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4O)c35
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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03BQJCRHHNABKAKU-KBQPJGBKSA-N

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PDB entries

Showing all 3 items

PDB-1q0y:
Anti-Morphine Antibody 9B1 Complexed with Morphine

PDB-7u62:
Crystal structure of Anti-Heroin Antibody HY4-1F9 Fab Complexed with Morphine

PDB-8ef6:
Morphine-bound mu-opioid receptor-Gi complex

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