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- ChemComp-J2Q: ~{N}-(4-carbamimidoylphenyl)-3-ethoxy-2-oxidanyl-benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: J2Q
NameName: ~{N}-(4-carbamimidoylphenyl)-3-ethoxy-2-oxidanyl-benzamide

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Chemical information

Composition
Formula: C16H17N3O3 / Number of atoms: 39 / Formula weight: 299.324 / Formal charge: 0
Others

6qha

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J2Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QHA
History
Create componentJan 16, 2019
Initial releaseFeb 6, 2019
External linksUniChem / ChemSpider / Brenda / ChEMBL / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCOc1cccc(c1O)C(=O)Nc2ccc(cc2)C(N)=N
OpenEye OEToolkits 2.0.6CCOc1cccc(c1O)C(=O)Nc2ccc(cc2)C(=N)N

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SMILES CANONICAL

CACTVS 3.385CCOc1cccc(c1O)C(=O)Nc2ccc(cc2)C(N)=N
OpenEye OEToolkits 2.0.6[H]/N=C(/c1ccc(cc1)NC(=O)c2cccc(c2O)OCC)\N

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InChI

InChI 1.03InChI=1S/C16H17N3O3/c1-2-22-13-5-3-4-12(14(13)20)16(21)19-11-8-6-10(7-9-11)15(17)18/h3-9,20H,2H2,1H3,(H3,17,18)(H,19,21)

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InChIKey

InChI 1.03OOGOBANMDCDQFM-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-(4-carbamimidoylphenyl)-3-ethoxy-2-oxidanyl-benzamide

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PDB entries

Showing all 1 items

PDB-6qha:
Crystal Structure of Human Kallikrein 6 in complex with GSK3205388B

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