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- ChemComp-3HS: 5-[4-({[4-(5-carboxyfuran-2-yl)-2-chlorobenzoyl]amino}methyl)phen... -

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Basic information

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

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Chemical information

Composition
Formula: C29H18Cl3N3O6 / Number of atoms: 59 / Formula weight: 610.829 / Formal charge: 0
Others

4r4c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3HS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4R4C
History
Create componentAug 20, 2014
Initial releaseNov 19, 2014
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

ACDLabs 12.01O=C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)CNC(=O)c4ccc(cc4Cl)c5oc(C(=O)O)cc5
CACTVS 3.385OC(=O)c1oc(cc1)c2ccc(c(Cl)c2)C(=O)NCc3ccc(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O
OpenEye OEToolkits 1.7.6c1cc(ccc1CNC(=O)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(=O)NCc3ccc(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O
OpenEye OEToolkits 1.7.6c1cc(ccc1CNC(=O)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/C29H18Cl3N3O6/c30-20-8-6-18(12-22(20)32)35-24(13-23(34-35)28(37)38)16-3-1-15(2-4-16)14-33-27(36)19-7-5-17(11-21(19)31)25-9-10-26(41-25)29(39)40/h1-13H,14H2,(H,33,36)(H,37,38)(H,39,40)

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InChIKey

InChI 1.03KMDVWGXHTUXJOW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[4-({[4-(5-carboxyfuran-2-yl)-2-chlorobenzoyl]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]carbonylamino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4r4c:
Structure of RPA70N in complex with 5-(4-((4-(5-carboxyfuran-2-yl)-2-chlorobenzamido)methyl)phenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid

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