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- ChemComp-679: 2-CHLORO-5-[4-(3-CHLORO-PHENYL)-2,5-DIOXO-2,5-DIHYDRO-1H-PYRROL-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 679
NameName: 2-chloro-5-[4-(3-chloro-phenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-ylamino]-benzoic acid
Synonyms: I-5

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Chemical information

Composition
Formula: C17H10Cl2N2O4 / Number of atoms: 35 / Formula weight: 377.178 / Formal charge: 0
Others

1q4l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 679 / Model coordinates PDB-ID: 1Q4L
History
Create componentAug 6, 2003
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / DrugBank / Nikkaji / 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 10.04O=C2C(Nc1ccc(Cl)c(C(=O)O)c1)=C(C(=O)N2)c3cccc(Cl)c3
CACTVS 3.341OC(=O)c1cc(NC2=C(C(=O)NC2=O)c3cccc(Cl)c3)ccc1Cl
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Cl)C2=C(C(=O)NC2=O)Nc3ccc(c(c3)C(=O)O)Cl

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SMILES CANONICAL

CACTVS 3.341OC(=O)c1cc(NC2=C(C(=O)NC2=O)c3cccc(Cl)c3)ccc1Cl
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Cl)C2=C(C(=O)NC2=O)Nc3ccc(c(c3)C(=O)O)Cl

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InChI

InChI 1.03InChI=1S/C17H10Cl2N2O4/c18-9-3-1-2-8(6-9)13-14(16(23)21-15(13)22)20-10-4-5-12(19)11(7-10)17(24)25/h1-7H,(H,24,25)(H2,20,21,22,23)

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InChIKey

InChI 1.03ONVZFCHLOZUXRP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-chloro-5-{[4-(3-chlorophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid
OpenEye OEToolkits 1.5.02-chloro-5-[[4-(3-chlorophenyl)-2,5-dioxo-pyrrol-3-yl]amino]benzoic acid

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PDB entries

Showing all 1 items

PDB-1q4l:
GSK-3 Beta complexed with Inhibitor I-5

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