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- ChemComp-2KE: (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2KE
NameName: (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-(3-sulfamoylbenzyl)ethanamide

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Chemical information

Composition
Formula: C29H33N5O5S / Number of atoms: 73 / Formula weight: 563.668 / Formal charge: 0
Others

4ng9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2KE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NG9
History
Create componentNov 18, 2013
Initial releaseJan 8, 2014
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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=S(=O)(N)c1cccc(c1)CNC(=O)C(c2ccc(OC(C)C)c(OCC)c2)Nc4cc3ccnc(c3cc4)N
CACTVS 3.385CCOc1cc(ccc1OC(C)C)[CH](Nc2ccc3c(N)nccc3c2)C(=O)NCc4cccc(c4)[S](N)(=O)=O
OpenEye OEToolkits 1.7.6CCOc1cc(ccc1OC(C)C)C(C(=O)NCc2cccc(c2)S(=O)(=O)N)Nc3ccc4c(c3)ccnc4N

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SMILES CANONICAL

CACTVS 3.385CCOc1cc(ccc1OC(C)C)[C@@H](Nc2ccc3c(N)nccc3c2)C(=O)NCc4cccc(c4)[S](N)(=O)=O
OpenEye OEToolkits 1.7.6CCOc1cc(ccc1OC(C)C)[C@H](C(=O)NCc2cccc(c2)S(=O)(=O)N)Nc3ccc4c(c3)ccnc4N

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InChI

InChI 1.03InChI=1S/C29H33N5O5S/c1-4-38-26-16-21(8-11-25(26)39-18(2)3)27(34-22-9-10-24-20(15-22)12-13-32-28(24)30)29(35)33-17-19-6-5-7-23(14-19)40(31,36)37/h5-16,18,27,34H,4,17H2,1-3H3,(H2,30,32)(H,33,35)(H2,31,36,37)/t27-/m1/s1

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InChIKey

InChI 1.03SPHDBMSKHYVTNQ-HHHXNRCGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-(3-sulfamoylbenzyl)ethanamide
OpenEye OEToolkits 1.7.6(2R)-2-[(1-azanylisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxy-phenyl)-N-[(3-sulfamoylphenyl)methyl]ethanamide

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PDB entries

Showing all 1 items

PDB-4ng9:
Factor viia in complex with the inhibitor (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-n-(3-sulfamoylbenzyl)ethanamide

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