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- ChemComp-FC9: 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[({[1-(4-sulfamoylphenyl)-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: FC9
NameName: 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[({[1-(4-sulfamoylphenyl)-1H-1,2,3-triazol-4-yl]methyl}carbamothioyl)amino]benzoic acid

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Chemical information

Composition
Formula: C30H22N6O7S2 / Number of atoms: 67 / Formula weight: 642.662 / Formal charge: 0
Others

4rh2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FC9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RH2
History
Create componentOct 3, 2014
Initial releaseNov 11, 2015
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=S(=O)(N)c1ccc(cc1)n2nnc(c2)CNC(=S)Nc6ccc(C=3c5c(OC=4C=3C=CC(=O)C=4)cc(O)cc5)c(C(=O)O)c6
CACTVS 3.385N[S](=O)(=O)c1ccc(cc1)n2cc(CNC(=S)Nc3ccc(c(c3)C(O)=O)C4=C5C=CC(=O)C=C5Oc6cc(O)ccc46)nn2
OpenEye OEToolkits 1.7.6c1cc(ccc1n2cc(nn2)CNC(=S)Nc3ccc(c(c3)C(=O)O)C4=C5C=CC(=O)C=C5Oc6c4ccc(c6)O)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1ccc(cc1)n2cc(CNC(=S)Nc3ccc(c(c3)C(O)=O)C4=C5C=CC(=O)C=C5Oc6cc(O)ccc46)nn2
OpenEye OEToolkits 1.7.6c1cc(ccc1n2cc(nn2)CNC(=S)Nc3ccc(c(c3)C(=O)O)C4=C5C=CC(=O)C=C5Oc6c4ccc(c6)O)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C30H22N6O7S2/c31-45(41,42)21-6-2-18(3-7-21)36-15-17(34-35-36)14-32-30(44)33-16-1-8-22(25(11-16)29(39)40)28-23-9-4-19(37)12-26(23)43-27-13-20(38)5-10-24(27)28/h1-13,15,37H,14H2,(H,39,40)(H2,31,41,42)(H2,32,33,44)

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InChIKey

InChI 1.03YKWZALQMWYUDGJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[({[1-(4-sulfamoylphenyl)-1H-1,2,3-triazol-4-yl]methyl}carbamothioyl)amino]benzoic acid
OpenEye OEToolkits 1.7.62-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)-5-[[1-(4-sulfamoylphenyl)-1,2,3-triazol-4-yl]methylcarbamothioylamino]benzoic acid

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PDB entries

Showing all 1 items

PDB-4rh2:
Crystal structure of human carbonic anhydrase II in complex with 2-(6-hydroxy-3-Oxo-3H-xanthen-9-yl)-5-{3-1-(4-sulfamoyl-phenyl)-1h-[1,2,3]triazol-4-ylmethyl-thioureido}-benzoic acid

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