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- ChemComp-155: 6-[(Z)-AMINO(IMINO)METHYL]-N-(1-ISOPROPYL-3,4-DIHYDROISOQUINOLIN-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 155
NameName: 6-[(Z)-amino(imino)methyl]-N-(1-isopropyl-3,4-dihydroisoquinolin-7-yl)-2-naphthamide
Synonyms: 6-[N-(1-ISOPROPYL-3,4-DIHYDRO-7-ISOQUINOLINYL)CARBAMYL]-2-NAPHTHALENECARBOXAMIDINE

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Chemical information

Composition
Formula: C24H24N4O / Number of atoms: 53 / Formula weight: 384.474 / Formal charge: 0
Others

1owj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 155 / Model coordinates PDB-ID: 1OWJ
History
Create componentApr 9, 2003
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=C(c2cc1ccc(C(=[N@H])N)cc1cc2)Nc4ccc3c(C(=NCC3)C(C)C)c4
CACTVS 3.341CC(C)C1=NCCc2ccc(NC(=O)c3ccc4cc(ccc4c3)C(N)=N)cc12
OpenEye OEToolkits 1.5.0CC(C)C1=NCCc2c1cc(cc2)NC(=O)c3ccc4cc(ccc4c3)C(=N)N

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SMILES CANONICAL

CACTVS 3.341CC(C)C1=NCCc2ccc(NC(=O)c3ccc4cc(ccc4c3)C(N)=N)cc12
OpenEye OEToolkits 1.5.0CC(C)C1=NCCc2c1cc(cc2)NC(=O)c3ccc4cc(ccc4c3)C(=N)N

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InChI

InChI 1.03InChI=1S/C24H24N4O/c1-14(2)22-21-13-20(8-7-15(21)9-10-27-22)28-24(29)19-6-4-16-11-18(23(25)26)5-3-17(16)12-19/h3-8,11-14H,9-10H2,1-2H3,(H3,25,26)(H,28,29)

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InChIKey

InChI 1.03XRHANBWAKSYPEN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-carbamimidoyl-N-[1-(1-methylethyl)-3,4-dihydroisoquinolin-7-yl]naphthalene-2-carboxamide
OpenEye OEToolkits 1.5.06-carbamimidoyl-N-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)naphthalene-2-carboxamide

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PDB entries

Showing all 1 items

PDB-1owj:
Substituted 2-Naphthamidine Inhibitors of Urokinase

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