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- ChemComp-2P9: 5-{4-[({[4-(5-carboxyfuran-2-yl)-2-chlorophenyl]carbonothioyl}ami... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2P9
NameName: 5-{4-[({[4-(5-carboxyfuran-2-yl)-2-chlorophenyl]carbonothioyl}amino)methyl]phenyl}-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid

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Chemical information

Composition
Formula: C29H18Cl3N3O5S / Number of atoms: 59 / Formula weight: 626.894 / Formal charge: 0
Others

4o0a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2P9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4O0A
History
Create componentDec 24, 2013
Initial releaseJan 8, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01O=C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)CNC(=S)c4ccc(cc4Cl)c5oc(C(=O)O)cc5
CACTVS 3.385OC(=O)c1oc(cc1)c2ccc(c(Cl)c2)C(=S)NCc3ccc(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O
OpenEye OEToolkits 1.7.6c1cc(ccc1CNC(=S)c2ccc(cc2Cl)c3ccc(o3)C(=O)O)c4cc(nn4c5ccc(c(c5)Cl)Cl)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1oc(cc1)c2ccc(c(Cl)c2)C(=S)NCc3ccc(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O
OpenEye OEToolkits 1.7.6c1cc(ccc1CNC(=S)c2ccc(cc2Cl)c3ccc(o3)C(=O)O)c4cc(nn4c5ccc(c(c5)Cl)Cl)C(=O)O

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InChI

InChI 1.03InChI=1S/C29H18Cl3N3O5S/c30-20-8-6-18(12-22(20)32)35-24(13-23(34-35)28(36)37)16-3-1-15(2-4-16)14-33-27(41)19-7-5-17(11-21(19)31)25-9-10-26(40-25)29(38)39/h1-13H,14H2,(H,33,41)(H,36,37)(H,38,39)

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InChIKey

InChI 1.03RSWLTGWUCSWTHA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-{4-[({[4-(5-carboxyfuran-2-yl)-2-chlorophenyl]carbonothioyl}amino)methyl]phenyl}-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
OpenEye OEToolkits 1.7.65-[4-[[[4-(5-carboxyfuran-2-yl)-2-chloranyl-phenyl]carbothioylamino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4o0a:
Fragment-Based Discovery of a Potent Inhibitor of Replication Protein A Protein-Protein Interactions

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