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- ChemComp-NLX: (5A,17R)-4,5-EPOXY-3,14-DIHYDROXY-17-METHYL-6-OXO-17-(2-PROPENYL)... -

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Basic information

EntryDatabase: PDB chemical components / ID: NLX
NameName: (5A,17R)-4,5-epoxy-3,14-dihydroxy-17-methyl-6-oxo-17-(2-propenyl)-morphinanium
Synonyms: N-METHYLNALOXONIUM

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Chemical information

Composition
Formula: C20H24NO4 / Number of atoms: 49 / Formula weight: 342.409 / Formal charge: 1
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: NLX / Ideal coordinates details: Corina
History
Create componentOct 24, 2002
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
Other modificationFeb 25, 2015
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / DrugBank / PubChem / ZINC / 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 12.01O=C5C3Oc1c2c(ccc1O)CC4C(O)(C23CC[N+]4(C)C/C=C)CC5
CACTVS 3.385C[N+]1(CC[C]23[CH]4Oc5c(O)ccc(C[CH]1[C]2(O)CCC4=O)c35)CC=C
OpenEye OEToolkits 1.7.6C[N+]1(CCC23c4c5ccc(c4OC2C(=O)CCC3(C1C5)O)O)CC=C

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SMILES CANONICAL

CACTVS 3.385C[N@+]1(CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)CCC4=O)c35)CC=C
OpenEye OEToolkits 1.7.6C[N@@+]1(CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@]3([C@H]1C5)O)O)CC=C

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InChI

InChI 1.03InChI=1S/C20H23NO4/c1-3-9-21(2)10-8-19-16-12-4-5-13(22)17(16)25-18(19)14(23)6-7-20(19,24)15(21)11-12/h3-5,15,18,24H,1,6-11H2,2H3/p+1/t15-,18+,19+,20-,21-/m1/s1

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InChIKey

InChI 1.03PCSQOABIHJXZMR-YNUHATHGSA-O

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SYSTEMATIC NAME

ACDLabs 12.01(5alpha,17S)-3,14-dihydroxy-17-methyl-6-oxo-17-(prop-2-en-1-yl)-4,5-epoxymorphinan-17-ium
OpenEye OEToolkits 1.7.6(3R,4R,4aS,7aR,12bS)-3-methyl-4a,9-bis(oxidanyl)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-ium-7-one

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PDB-1mx9:
Crystal Structure of Human Liver Carboxylesterase in complexed with naloxone methiodide, a heroin analogue

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