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- ChemComp-DK2: 2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-... -

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Basic information

EntryDatabase: PDB chemical components / ID: DK2
NameName: 2-[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindoline-5-carboxylic acid

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Chemical information

Composition
Formula: C18H13NO7 / Number of atoms: 39 / Formula weight: 355.298 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: DK2 / Ideal coordinates details: Corina V3.40
History
Create componentMay 10, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 10.04O=C(O)C(N2C(=O)c1cc(ccc1C2=O)C(=O)O)Cc3ccc(O)cc3
CACTVS 3.341OC(=O)[CH](Cc1ccc(O)cc1)N2C(=O)c3ccc(cc3C2=O)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1CC(C(=O)O)N2C(=O)c3ccc(cc3C2=O)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)[C@@H](Cc1ccc(O)cc1)N2C(=O)c3ccc(cc3C2=O)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C[C@H](C(=O)O)N2C(=O)c3ccc(cc3C2=O)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C18H13NO7/c20-11-4-1-9(2-5-11)7-14(18(25)26)19-15(21)12-6-3-10(17(23)24)8-13(12)16(19)22/h1-6,8,14,20H,7H2,(H,23,24)(H,25,26)/t14-/m1/s1

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InChIKey

InChI 1.03QISJEFYTLZTWIQ-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
OpenEye OEToolkits 1.5.02-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxo-propan-2-yl]-1,3-dioxo-isoindole-5-carboxylic acid

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PDB entries

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PDB-2pu2:
AmpC beta-lactamase with bound Phthalamide inhibitor

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