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- ChemComp-GTV: [(5,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: GTV
NameName: [(5,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid

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Chemical information

Composition
Formula: C12H13O5P / Number of atoms: 31 / Formula weight: 268.202 / Formal charge: 0
Others

6d18

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GTV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6D18
History
Create componentApr 17, 2018
Initial releaseApr 17, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01Cc2cc(C)c1C(CP(O)(O)=O)=CC(=O)Oc1c2
CACTVS 3.385Cc1cc(C)c2C(=CC(=O)Oc2c1)C[P](O)(O)=O
OpenEye OEToolkits 2.0.6Cc1cc(c2c(c1)OC(=O)C=C2CP(=O)(O)O)C

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SMILES CANONICAL

CACTVS 3.385Cc1cc(C)c2C(=CC(=O)Oc2c1)C[P](O)(O)=O
OpenEye OEToolkits 2.0.6Cc1cc(c2c(c1)OC(=O)C=C2CP(=O)(O)O)C

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InChI

InChI 1.03InChI=1S/C12H13O5P/c1-7-3-8(2)12-9(6-18(14,15)16)5-11(13)17-10(12)4-7/h3-5H,6H2,1-2H3,(H2,14,15,16)

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InChIKey

InChI 1.03APYPWKQCSUQQTA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(5,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
OpenEye OEToolkits 2.0.6(5,7-dimethyl-2-oxidanylidene-chromen-4-yl)methylphosphonic acid

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PDB entries

Showing all 2 items

PDB-6d18:
Crystal structure of KPC-2 complexed with compound 6

PDB-6d1d:
Crystal structure of NDM-1 complexed with compound 6

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