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MOI : Summary
Code
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MOI
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One-letter code
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X
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Molecule name
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(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
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Synonyms
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MORPHINE
(5A,6A)-7,8-DIDEHYDRO-4,5-EPOXY-17-METHYLMORPHINIAN-3,6-DIOL
MORPHIUM
MORPHIA
DOLCONTIN
DUROMORPH
MORPHINA
NEPENTHE
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Systematic names
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Formula
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C17 H19 N O3
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Formal charge
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0
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Molecular weight
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285.338 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
OC2C=CC5C4N(CCC51c3c(OC12)c(O)ccc3C4)C |
SMILES
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CACTVS |
3.341 |
CN1CC[C]23[CH]4Oc5c(O)ccc(C[CH]1[CH]2C=C[CH]4O)c35 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CN1CCC23c4c5ccc(c4OC2C(C=CC3C1C5)O)O |
Canonical SMILES
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CACTVS |
3.341 |
CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4O)c35 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[N@]1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@H]1C5)O)O |
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IUPAC 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 |
IUPAC InChI key | BQJCRHHNABKAKU-KBQPJGBKSA-N |
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wwPDB Information |
Atom count
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40 (21 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAD
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2003-07-29
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Last modified at
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2020-05-27
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Status
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Released
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Obsoleted
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Not Assigned
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