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- ChemComp-O16: 3-(1,3-BENZOTHIAZOL-2-YL)-2-(1,4-DIOXO-1,2,3,4-TETRAHYDROPHTHALAZ... -

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Basic information

EntryDatabase: PDB chemical components / ID: O16
NameName: 3-(1,3-benzothiazol-2-yl)-2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-6-yl)-5-[(E)-2-phenylvinyl]-3H-tetraazol-2-ium
Synonyms: 2-(2F-BENZOTHIAZOLYL)-5-STYRYL-3-(4F-PHTHALHYDRAZIDYL) TETRAZOLIUM CHLORIDE

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Chemical information

Composition
Formula: C24H16N7O2S / Number of atoms: 50 / Formula weight: 466.495 / Formal charge: 1
Others

1v40

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O16 / Model coordinates PDB-ID: 1V40
History
Create componentNov 13, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / DrugBank / Nikkaji / PubChem / SureChEMBL / ZINC / 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=C2c1cc(ccc1C(=O)NN2)[n+]5nc(nn5c3nc4ccccc4s3)\C=C\c6ccccc6
CACTVS 3.341O=C1NNC(=O)c2cc(ccc12)[n+]3nc(C=Cc4ccccc4)nn3c5sc6ccccc6n5
OpenEye OEToolkits 1.5.0c1ccc(cc1)C=Cc2nn([n+](n2)c3ccc4c(c3)C(=O)NNC4=O)c5nc6ccccc6s5

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SMILES CANONICAL

CACTVS 3.341O=C1NNC(=O)c2cc(ccc12)[n+]3nc(\C=C\c4ccccc4)nn3c5sc6ccccc6n5
OpenEye OEToolkits 1.5.0c1ccc(cc1)\C=C\c2nn([n+](n2)c3ccc4c(c3)C(=O)NNC4=O)c5nc6ccccc6s5

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InChI

InChI 1.03InChI=1S/C24H15N7O2S/c32-22-17-12-11-16(14-18(17)23(33)27-26-22)30-28-21(13-10-15-6-2-1-3-7-15)29-31(30)24-25-19-8-4-5-9-20(19)34-24/h1-14H,(H,28,29)/p+1/b13-10+

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InChIKey

InChI 1.03BEIGFKLRGRRJJA-JLHYYAGUSA-O

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SYSTEMATIC NAME

ACDLabs 10.042-(1,3-benzothiazol-2-yl)-3-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-6-yl)-5-[(E)-2-phenylethenyl]-2H-tetrazol-3-ium
OpenEye OEToolkits 1.5.06-[3-(1,3-benzothiazol-2-yl)-5-[(E)-2-phenylethenyl]-1,2,3,4-tetrazol-2-ium-2-yl]-2,3-dihydrophthalazine-1,4-dione

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PDB entries

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PDB-1v40:
First Inhibitor Complex Structure of Human Hematopoietic Prostaglandin D Synthase

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