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- ChemComp-C8A: {[(4-benzylphenyl)amino]methylene}bis(phosphonic acid) -

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Basic information

EntryDatabase: PDB chemical components / ID: C8A
NameName: {[(4-benzylphenyl)amino]methylene}bis(phosphonic acid)

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Chemical information

Composition
Formula: C14H17NO6P2 / Number of atoms: 40 / Formula weight: 357.235 / Formal charge: 0
Others

6b18

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C8A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6B18
History
Create componentSep 18, 2017
Initial releaseJan 16, 2019
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / 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 12.01c2(Cc1ccccc1)ccc(NC(P(O)(O)=O)P(O)(=O)O)cc2
CACTVS 3.385O[P](O)(=O)C(Nc1ccc(Cc2ccccc2)cc1)[P](O)(O)=O
OpenEye OEToolkits 2.0.6c1ccc(cc1)Cc2ccc(cc2)NC(P(=O)(O)O)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385O[P](O)(=O)C(Nc1ccc(Cc2ccccc2)cc1)[P](O)(O)=O
OpenEye OEToolkits 2.0.6c1ccc(cc1)Cc2ccc(cc2)NC(P(=O)(O)O)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C14H17NO6P2/c16-22(17,18)14(23(19,20)21)15-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9,14-15H,10H2,(H2,16,17,18)(H2,19,20,21)

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InChIKey

InChI 1.03UUWAWXLKQDUPIO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{[(4-benzylphenyl)amino]methylene}bis(phosphonic acid)
OpenEye OEToolkits 2.0.6[[[4-(phenylmethyl)phenyl]amino]-phosphono-methyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-6b18:
Crystal structure of PPK3 Class III in complex with inhibitor

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