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- ChemComp-L8J: [(5,7-dibromo-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: L8J
NameName: [(5,7-dibromo-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid

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Chemical information

Composition
Formula: C10H8Br2NO4P / Number of atoms: 26 / Formula weight: 396.957 / Formal charge: 0
Others

6ny7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L8J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NY7
History
Create componentFeb 12, 2019
Initial releaseSep 25, 2019
External linksUniChem / ChemSpider / 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

ACDLabs 12.01c1(cc(Br)c2c(c1)NC(C=C2CP(O)(O)=O)=O)Br
CACTVS 3.385O[P](O)(=O)CC1=CC(=O)Nc2cc(Br)cc(Br)c12
OpenEye OEToolkits 2.0.7c1c(cc(c2c1NC(=O)C=C2CP(=O)(O)O)Br)Br

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SMILES CANONICAL

CACTVS 3.385O[P](O)(=O)CC1=CC(=O)Nc2cc(Br)cc(Br)c12
OpenEye OEToolkits 2.0.7c1c(cc(c2c1NC(=O)C=C2CP(=O)(O)O)Br)Br

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InChI

InChI 1.03InChI=1S/C10H8Br2NO4P/c11-6-2-7(12)10-5(4-18(15,16)17)1-9(14)13-8(10)3-6/h1-3H,4H2,(H,13,14)(H2,15,16,17)

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InChIKey

InChI 1.03YMPWKSWKTYLHON-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(5,7-dibromo-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
OpenEye OEToolkits 2.0.7[5,7-bis(bromanyl)-2-oxidanylidene-1~{H}-quinolin-4-yl]methylphosphonic acid

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PDB entries

Showing all 2 items

PDB-6ny7:
Crystal Structure of NDM-1 D199N with Compound 16

PDB-6o5t:
Crystal Structure of VIM-2 with Compound 16

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