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- ChemComp-0N6: (R)-(3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl)-1,2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0N6
NameName: (R)-(3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

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Chemical information

Composition
Formula: C23H26N4O3S / Number of atoms: 57 / Formula weight: 438.543 / Formal charge: 0
Others

4e47

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0N6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4E47
History
Create componentMar 15, 2012
Modify nameMar 20, 2012
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 12.01O=C(N1CCCC1)C(NS(=O)(=O)c2cc3c(cc2)CNCC3)Cc4cccc(C#N)c4
CACTVS 3.370O=C([CH](Cc1cccc(c1)C#N)N[S](=O)(=O)c2ccc3CNCCc3c2)N4CCCC4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C#N)CC(C(=O)N2CCCC2)NS(=O)(=O)c3ccc4c(c3)CCNC4

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SMILES CANONICAL

CACTVS 3.370O=C([C@@H](Cc1cccc(c1)C#N)N[S](=O)(=O)c2ccc3CNCCc3c2)N4CCCC4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C#N)C[C@H](C(=O)N2CCCC2)NS(=O)(=O)c3ccc4c(c3)CCNC4

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InChI

InChI 1.03InChI=1S/C23H26N4O3S/c24-15-18-5-3-4-17(12-18)13-22(23(28)27-10-1-2-11-27)26-31(29,30)21-7-6-20-16-25-9-8-19(20)14-21/h3-7,12,14,22,25-26H,1-2,8-11,13,16H2/t22-/m1/s1

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InChIKey

InChI 1.03WWKTZMSNGFQJAG-JOCHJYFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
OpenEye OEToolkits 1.7.6N-[(2R)-3-(3-cyanophenyl)-1-oxidanylidene-1-pyrrolidin-1-yl-propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

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PDB entries

Showing all 1 items

PDB-4e47:
SET7/9 in complex with inhibitor (R)-(3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6- sulfonamide and S-adenosylmethionine

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