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- ChemComp-MS5: 7-methoxy-2-(3-methoxybenzyl)-1,2,3,4-tetrahydroisoquinolin-6-yl ... -

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Basic information

EntryDatabase: PDB chemical components / ID: MS5
NameName: 7-methoxy-2-(3-methoxybenzyl)-1,2,3,4-tetrahydroisoquinolin-6-yl sulfamate
Synonyms: 2-(3-methoxybenzyl)-6-O-sulfamoyl-7-methoxy-1,2,3,4-tetrahydroisoquinoline

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Chemical information

Composition
Formula: C18H22N2O5S / Number of atoms: 48 / Formula weight: 378.443 / Formal charge: 0
Others

2wd2

Type: non-polymer / PDB classification: HETAIN / Three letter code: MS5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WD2
History
Create componentMar 19, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 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 10.04O=S(=O)(Oc1c(OC)cc2c(c1)CCN(C2)Cc3cccc(OC)c3)N
CACTVS 3.352COc1cccc(CN2CCc3cc(O[S](N)(=O)=O)c(OC)cc3C2)c1
OpenEye OEToolkits 1.6.1COc1cccc(c1)CN2CCc3cc(c(cc3C2)OC)OS(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.352COc1cccc(CN2CCc3cc(O[S](N)(=O)=O)c(OC)cc3C2)c1
OpenEye OEToolkits 1.6.1COc1cccc(c1)C[N@]2CCc3cc(c(cc3C2)OC)OS(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C18H22N2O5S/c1-23-16-5-3-4-13(8-16)11-20-7-6-14-9-18(25-26(19,21)22)17(24-2)10-15(14)12-20/h3-5,8-10H,6-7,11-12H2,1-2H3,(H2,19,21,22)

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InChIKey

InChI 1.03BNHMNJHBVHWFAX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.047-methoxy-2-(3-methoxybenzyl)-1,2,3,4-tetrahydroisoquinolin-6-yl sulfamate
OpenEye OEToolkits 1.6.1[(2R)-7-methoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate

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PDB entries

Showing all 1 items

PDB-2wd2:
A chimeric microtubule disruptor with efficacy on a taxane resistant cell line

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