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- ChemComp-3HV: 5-(4-{[6-(5-carboxyfuran-2-yl)-1-thioxo-3,4-dihydroisoquinolin-2(... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3HV
NameName: 5-(4-{[6-(5-carboxyfuran-2-yl)-1-thioxo-3,4-dihydroisoquinolin-2(1H)-yl]methyl}phenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid

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Chemical information

Composition
Formula: C31H21Cl2N3O5S / Number of atoms: 63 / Formula weight: 618.487 / Formal charge: 0
Others

4r4i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3HV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4R4I
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)CN5C(=S)c4ccc(cc4CC5)c6oc(C(=O)O)cc6
CACTVS 3.385OC(=O)c1oc(cc1)c2ccc3C(=S)N(CCc3c2)Cc4ccc(cc4)c5cc(nn5c6ccc(Cl)c(Cl)c6)C(O)=O
OpenEye OEToolkits 1.7.6c1cc(ccc1CN2CCc3cc(ccc3C2=S)c4ccc(o4)C(=O)O)c5cc(nn5c6ccc(c(c6)Cl)Cl)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1oc(cc1)c2ccc3C(=S)N(CCc3c2)Cc4ccc(cc4)c5cc(nn5c6ccc(Cl)c(Cl)c6)C(O)=O
OpenEye OEToolkits 1.7.6c1cc(ccc1CN2CCc3cc(ccc3C2=S)c4ccc(o4)C(=O)O)c5cc(nn5c6ccc(c(c6)Cl)Cl)C(=O)O

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InChI

InChI 1.03InChI=1S/C31H21Cl2N3O5S/c32-23-8-6-21(14-24(23)33)36-26(15-25(34-36)30(37)38)18-3-1-17(2-4-18)16-35-12-11-19-13-20(5-7-22(19)29(35)42)27-9-10-28(41-27)31(39)40/h1-10,13-15H,11-12,16H2,(H,37,38)(H,39,40)

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InChIKey

InChI 1.03OSYHMYWMHCPKMQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(4-{[6-(5-carboxyfuran-2-yl)-1-thioxo-3,4-dihydroisoquinolin-2(1H)-yl]methyl}phenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
OpenEye OEToolkits 1.7.65-[4-[[6-(5-carboxyfuran-2-yl)-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4r4i:
Structure of RPA70N in complex with 5-(4-((6-(5-carboxyfuran-2-yl)-1-thioxo-3,4-dihydroisoquinolin-2(1H)-yl)methyl)phenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid

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