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- ChemComp-CCZ: phenyl (4-carbamimidoylbenzyl)phosphonate -

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Basic information

EntryDatabase: PDB chemical components / ID: CCZ
NameName: phenyl (4-carbamimidoylbenzyl)phosphonate / Synonyms: phenyl Benzamidine Phosphonate

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Chemical information

Composition
Formula: C14H15N2O3P / Number of atoms: 35 / Formula weight: 290.254 / Formal charge: 0
Others

3ncl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CCZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NCL
History
Create componentJul 27, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 12.01O=P(O)(Oc1ccccc1)Cc2ccc(C(=[N@H])N)cc2
CACTVS 3.370NC(=N)c1ccc(C[P](O)(=O)Oc2ccccc2)cc1
OpenEye OEToolkits 1.7.0c1ccc(cc1)OP(=O)(Cc2ccc(cc2)C(=N)N)O

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SMILES CANONICAL

CACTVS 3.370NC(=N)c1ccc(C[P](O)(=O)Oc2ccccc2)cc1
OpenEye OEToolkits 1.7.0[H]/N=C(/c1ccc(cc1)C[P@@](=O)(O)Oc2ccccc2)\N

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InChI

InChI 1.03InChI=1S/C14H15N2O3P/c15-14(16)12-8-6-11(7-9-12)10-20(17,18)19-13-4-2-1-3-5-13/h1-9H,10H2,(H3,15,16)(H,17,18)

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InChIKey

InChI 1.03WWKGYQUWQUONHG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01phenyl hydrogen (R)-(4-carbamimidoylbenzyl)phosphonate
OpenEye OEToolkits 1.7.0(4-carbamimidoylphenyl)methyl-phenoxy-phosphinic acid

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PDB entries

Showing all 1 items

PDB-3ncl:
Crystal Structure of MT-SP1 bound to Benzamidine Phosphonate Inhibitor

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