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- ChemComp-326: 2-{(E)-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFOPHENYL)-1H-PYRAZOL-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 326
NameName: 2-{(E)-[5-hydroxy-3-methyl-1-(2-methyl-4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl}-4-sulfobenzoic acid
Synonyms: 2-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFO-PHENYL)-1H-PYRAZOL-4-YLAZO]-4-SULFO-BENZOIC ACID

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Chemical information

Composition
Formula: C18H16N4O9S2 / Number of atoms: 49 / Formula weight: 496.471 / Formal charge: 0
Others

1thz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 326 / Model coordinates PDB-ID: 1THZ
History
Create componentJun 17, 2004
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=S(=O)(O)c3cc(/N=N/c2c(nn(c1c(cc(cc1)S(=O)(=O)O)C)c2O)C)c(C(=O)O)cc3
CACTVS 3.341Cc1cc(ccc1n2nc(C)c(N=Nc3cc(ccc3C(O)=O)[S](O)(=O)=O)c2O)[S](O)(=O)=O
OpenEye OEToolkits 1.5.0Cc1cc(ccc1n2c(c(c(n2)C)N=Nc3cc(ccc3C(=O)O)S(=O)(=O)O)O)S(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.341Cc1cc(ccc1n2nc(C)c(N=Nc3cc(ccc3C(O)=O)[S](O)(=O)=O)c2O)[S](O)(=O)=O
OpenEye OEToolkits 1.5.0Cc1cc(ccc1n2c(c(c(n2)C)/N=N/c3cc(ccc3C(=O)O)S(=O)(=O)O)O)S(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C18H16N4O9S2/c1-9-7-11(32(26,27)28)4-6-15(9)22-17(23)16(10(2)21-22)20-19-14-8-12(33(29,30)31)3-5-13(14)18(24)25/h3-8,23H,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31)/b20-19+

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InChIKey

InChI 1.03NOQURKNIKJDEPW-FMQUCBEESA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{(E)-[5-hydroxy-3-methyl-1-(2-methyl-4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl}-4-sulfobenzoic acid
OpenEye OEToolkits 1.5.02-[5-hydroxy-3-methyl-1-(2-methyl-4-sulfo-phenyl)pyrazol-4-yl]diazenyl-4-sulfo-benzoic acid

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PDB entries

Showing all 1 items

PDB-1thz:
Crystal Structure of Avian AICAR Transformylase in Complex with a Novel Inhibitor Identified by Virtual Ligand Screening

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