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- ChemComp-MDW: (1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)SULFONYL]-1,2,3,... -

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Basic information

EntryDatabase: PDB chemical components / ID: MDW
NameName: (1R)-N,6-dihydroxy-7-methoxy-2-[(4-methoxyphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
Synonyms: 6-HYDROXY-7-METHOXY-2-(4-METHOXY-BENZENESULFONYL)-1,2,3,4,-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID HYDROXYAMIDE

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Chemical information

Composition
Formula: C18H20N2O7S / Number of atoms: 48 / Formula weight: 408.426 / Formal charge: 0
Others

2ddy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MDW / Model coordinates PDB-ID: 2DDY
History
Create componentFeb 9, 2006
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)(c1ccc(OC)cc1)N3C(c2c(cc(O)c(OC)c2)CC3)C(=O)NO
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N2CCc3cc(O)c(OC)cc3[CH]2C(=O)NO
OpenEye OEToolkits 1.5.0COc1ccc(cc1)S(=O)(=O)N2CCc3cc(c(cc3C2C(=O)NO)OC)O

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SMILES CANONICAL

CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N2CCc3cc(O)c(OC)cc3[C@@H]2C(=O)NO
OpenEye OEToolkits 1.5.0COc1ccc(cc1)S(=O)(=O)[N@]2CCc3cc(c(cc3[C@@H]2C(=O)NO)OC)O

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InChI

InChI 1.03InChI=1S/C18H20N2O7S/c1-26-12-3-5-13(6-4-12)28(24,25)20-8-7-11-9-15(21)16(27-2)10-14(11)17(20)18(22)19-23/h3-6,9-10,17,21,23H,7-8H2,1-2H3,(H,19,22)/t17-/m1/s1

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InChIKey

InChI 1.03AYFCYVLVRYQGME-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R)-N,6-dihydroxy-7-methoxy-2-[(4-methoxyphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
OpenEye OEToolkits 1.5.0(1R,2S)-N,6-dihydroxy-7-methoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide

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PDB entries

Showing all 1 items

PDB-2ddy:
Solution Structure of Matrilysin (MMP-7) Complexed to Constraint Conformational Sulfonamide Inhibitor

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