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- ChemComp-239: 6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMINOMETHYL)PHENYL]-2-NAPHTHAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: 239
NameName: 6-[(Z)-amino(imino)methyl]-N-[4-(aminomethyl)phenyl]-2-naphthamide
Synonyms: 6-[N-(4-(AMINOMETHYL)PHENYL)CARBAMYL]-2-NAPHTHALENECARBOXAMIDINE

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Chemical information

Composition
Formula: C19H18N4O / Number of atoms: 42 / Formula weight: 318.372 / Formal charge: 0
Others

1owh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 239 / Model coordinates PDB-ID: 1OWH
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(Nc1ccc(cc1)CN)c3cc2ccc(C(=[N@H])N)cc2cc3
CACTVS 3.341NCc1ccc(NC(=O)c2ccc3cc(ccc3c2)C(N)=N)cc1
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc2cc(ccc2c1)C(=O)Nc3ccc(cc3)CN)N

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SMILES CANONICAL

CACTVS 3.341NCc1ccc(NC(=O)c2ccc3cc(ccc3c2)C(N)=N)cc1
OpenEye OEToolkits 1.5.0[H]/N=C(/c1ccc2cc(ccc2c1)C(=O)Nc3ccc(cc3)CN)\N

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InChI

InChI 1.03InChI=1S/C19H18N4O/c20-11-12-1-7-17(8-2-12)23-19(24)16-6-4-13-9-15(18(21)22)5-3-14(13)10-16/h1-10H,11,20H2,(H3,21,22)(H,23,24)

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InChIKey

InChI 1.03NLBDETRVUYOIHQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[4-(aminomethyl)phenyl]-6-carbamimidoylnaphthalene-2-carboxamide
OpenEye OEToolkits 1.5.0N-[4-(aminomethyl)phenyl]-6-carbamimidoyl-naphthalene-2-carboxamide

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PDB entries

Showing all 2 items

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

PDB-4fuc:
Crystal Structure of the Urokinase

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