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- ChemComp-497: 6-[AMINO(IMINO)METHYL]-N-[(4R)-4-ETHYL-1,2,3,4-TETRAHYDROISOQUINO... -

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Basic information

EntryDatabase: PDB chemical components / ID: 497
NameName: 6-[amino(imino)methyl]-N-[(4R)-4-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-2-naphthamide
Synonyms: 6-[N-(4-ETHYL-1,2,3,4-TETRAHYDRO-6-ISOQUINOLINYL)CARBAMYL]-2-NAPHTHALENECARBOXAMIDINE

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Chemical information

Composition
Formula: C23H24N4O / Number of atoms: 52 / Formula weight: 372.463 / Formal charge: 0
Others

1owd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 497 / Model coordinates PDB-ID: 1OWD
History
Create componentApr 9, 2003
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / DrugBank / PubChem / 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 10.04O=C(c2cc1ccc(C(=[N@H])N)cc1cc2)Nc3ccc4c(c3)C(CNC4)CC
CACTVS 3.341CC[CH]1CNCc2ccc(NC(=O)c3ccc4cc(ccc4c3)C(N)=N)cc12
OpenEye OEToolkits 1.5.0CCC1CNCc2c1cc(cc2)NC(=O)c3ccc4cc(ccc4c3)C(=N)N

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SMILES CANONICAL

CACTVS 3.341CC[C@H]1CNCc2ccc(NC(=O)c3ccc4cc(ccc4c3)C(N)=N)cc12
OpenEye OEToolkits 1.5.0CC[C@H]1CNCc2c1cc(cc2)NC(=O)c3ccc4cc(ccc4c3)C(=N)N

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InChI

InChI 1.03InChI=1S/C23H24N4O/c1-2-14-12-26-13-19-7-8-20(11-21(14)19)27-23(28)18-6-4-15-9-17(22(24)25)5-3-16(15)10-18/h3-11,14,26H,2,12-13H2,1H3,(H3,24,25)(H,27,28)/t14-/m0/s1

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InChIKey

InChI 1.03LVNMYQLXKMSQTG-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-carbamimidoyl-N-[(4R)-4-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl]naphthalene-2-carboxamide
OpenEye OEToolkits 1.5.06-carbamimidoyl-N-[(4R)-4-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl]naphthalene-2-carboxamide

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PDB entries

Showing all 1 items

PDB-1owd:
Substituted 2-Naphthamidine inhibitors of urokinase

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