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- ChemComp-PTK: pyrene-1,3,6,8-tetrasulfonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: PTK
NameName: pyrene-1,3,6,8-tetrasulfonic acid / Synonyms: 1,3,6,8-pyrenetetrasulfonic acid

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Chemical information

Composition
Formula: C16H10O12S4 / Number of atoms: 42 / Formula weight: 522.503 / Formal charge: 0
Others

3is4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PTK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IS4
History
Create componentAug 27, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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 11.02O=S(=O)(O)c4cc(c2ccc1c(cc(c3c1c2c4cc3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
CACTVS 3.352O[S](=O)(=O)c1cc(c2ccc3c4c(ccc1c24)c(cc3[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O
OpenEye OEToolkits 1.7.0c1cc2c(cc(c3c2c4c1c(cc(c4cc3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.352O[S](=O)(=O)c1cc(c2ccc3c4c(ccc1c24)c(cc3[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O
OpenEye OEToolkits 1.7.0c1cc2c(cc(c3c2c4c1c(cc(c4cc3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C16H10O12S4/c17-29(18,19)11-5-13(31(23,24)25)9-3-4-10-14(32(26,27)28)6-12(30(20,21)22)8-2-1-7(11)15(9)16(8)10/h1-6H,(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)

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InChIKey

InChI 1.03CZLSHVQVNDDHDQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.02pyrene-1,3,6,8-tetrasulfonic acid
OpenEye OEToolkits 1.6.1pyrene-1,3,6,8-tetrasulfonic acid

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PDB entries

Showing all 4 items

PDB-3is4:
Crystal structure of Leishmania mexicana pyruvate kinase (LmPYK)in complex with 1,3,6,8-pyrenetetrasulfonic acid

PDB-3ktx:
Crystal structure of Leishmania mexicana pyruvate kinase (LmPYK)in complex with 1,3,6,8-pyrenetetrasulfonic acid

PDB-3pp7:
Crystal structure of Leishmania mexicana pyruvate kinase in complex with the drug suramin, an inhibitor of glycolysis.

PDB-3srk:
A new class of suicide inhibitor blocks nucleotide binding to pyruvate kinase

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