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- ChemComp-RV2: 5-Chloro-2-[[2-[3-(furan-3-yl)anilino]-2-oxoacetyl]amino]benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: RV2
NameName: 5-Chloro-2-[[2-[3-(furan-3-yl)anilino]-2-oxoacetyl]amino]benzoic acid
Synonyms: 5-chloranyl-2-[[2-[[3-(furan-3-yl)phenyl]amino]-2-oxidanylidene-ethanoyl]amino]benzoic acid; TM5484; CHEMBL4210355

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Chemical information

Composition
Formula: C19H13ClN2O5 / Number of atoms: 40 / Formula weight: 384.77 / Formal charge: 0
Others

7aqf

Type: non-polymer / PDB classification: HETAIN / Three letter code: RV2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AQF
History
Create componentOct 21, 2020
Initial releaseFeb 17, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OC(=O)c1cc(Cl)ccc1NC(=O)C(=O)Nc2cccc(c2)c3cocc3
OpenEye OEToolkits 2.0.7c1cc(cc(c1)NC(=O)C(=O)Nc2ccc(cc2C(=O)O)Cl)c3ccoc3

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cc(Cl)ccc1NC(=O)C(=O)Nc2cccc(c2)c3cocc3
OpenEye OEToolkits 2.0.7c1cc(cc(c1)NC(=O)C(=O)Nc2ccc(cc2C(=O)O)Cl)c3ccoc3

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InChI

InChI 1.03InChI=1S/C19H13ClN2O5/c20-13-4-5-16(15(9-13)19(25)26)22-18(24)17(23)21-14-3-1-2-11(8-14)12-6-7-27-10-12/h1-10H,(H,21,23)(H,22,24)(H,25,26)

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InChIKey

InChI 1.03MSFCICRWSXXZFO-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7aqf:
Crystal Structure of Small Molecule Inhibitor TM5484 Bound to Stabilized Active Plasminogen Activator Inhibitor-1 (PAI-1-stab)

PDB-7aqg:
Crystal Structure of Small Molecule Inhibitor TM5484 Bound to Stabilized Active Plasminogen Activator Inhibitor-1 (PAI-1-W175F)

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