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- ChemComp-709: N-(7-CARBAMIMIDOYL-NAPHTHALEN-1-YL)-3-HYDROXY-2-METHYL-BENZAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: 709
NameName: N-(7-carbamimidoyl-naphthalen-1-yl)-3-hydroxy-2-methyl-benzamide
Synonyms: N-{7-[AMINO(IMINO)METHYL]-1-NAPHTHYL}-3-HYDROXY-2-METHYLBENZAMIDE

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Chemical information

Composition
Formula: C19H17N3O2 / Number of atoms: 41 / Formula weight: 319.357 / Formal charge: 0
Others

1zsj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 709 / Model coordinates PDB-ID: 1ZSJ
History
Create componentJun 2, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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(c1cccc(O)c1C)Nc3c2cc(C(=[N@H])N)ccc2ccc3
CACTVS 3.341Cc1c(O)cccc1C(=O)Nc2cccc3ccc(cc23)C(N)=N
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc2cccc(c2c1)NC(=O)c3cccc(c3C)O)N

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SMILES CANONICAL

CACTVS 3.341Cc1c(O)cccc1C(=O)Nc2cccc3ccc(cc23)C(N)=N
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc2cccc(c2c1)NC(=O)c3cccc(c3C)O)/N

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InChI

InChI 1.03InChI=1S/C19H17N3O2/c1-11-14(5-3-7-17(11)23)19(24)22-16-6-2-4-12-8-9-13(18(20)21)10-15(12)16/h2-10,23H,1H3,(H3,20,21)(H,22,24)

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InChIKey

InChI 1.03NNGZRCYXFBHMRM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(7-carbamimidoylnaphthalen-1-yl)-3-hydroxy-2-methylbenzamide
OpenEye OEToolkits 1.5.0N-(7-carbamimidoylnaphthalen-1-yl)-3-hydroxy-2-methyl-benzamide

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PDB entries

Showing all 1 items

PDB-1zsj:
Crystal Structure of the Catalytic Domain of Coagulation Factor XI in complex with N-(7-Carbamimidoyl-naphthalen-1-yl)-3-hydroxy-2-methyl-benzamide

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