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- ChemComp-SP6: BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIAZOLO[3,2-C]PYRI... -

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Basic information

EntryDatabase: PDB chemical components / ID: SP6
NameName: benzyl 6-benzyl-5,7-dioxo-6,7-dihydro-5H-[1,3]thiazolo[3,2-C]pyrimidine-2-carboxylate

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Chemical information

Composition
Formula: C21H16N2O4S / Number of atoms: 44 / Formula weight: 392.428 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: SP6 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentFeb 16, 2007
Modify descriptorJun 4, 2011
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=C(OCc1ccccc1)C=2SC3=CC(=O)N(C(=O)N3C=2)Cc4ccccc4
CACTVS 3.341O=C(OCc1ccccc1)C2=CN3C(=O)N(Cc4ccccc4)C(=O)C=C3S2
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN2C(=O)C=C3N(C2=O)C=C(S3)C(=O)OCc4ccccc4

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SMILES CANONICAL

CACTVS 3.341O=C(OCc1ccccc1)C2=CN3C(=O)N(Cc4ccccc4)C(=O)C=C3S2
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN2C(=O)C=C3N(C2=O)C=C(S3)C(=O)OCc4ccccc4

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InChI

InChI 1.03InChI=1S/C21H16N2O4S/c24-18-11-19-23(21(26)22(18)12-15-7-3-1-4-8-15)13-17(28-19)20(25)27-14-16-9-5-2-6-10-16/h1-11,13H,12,14H2

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InChIKey

InChI 1.03PLBINCOCFGQAJM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04benzyl 6-benzyl-5,7-dioxo-6,7-dihydro-5H-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylate
OpenEye OEToolkits 1.5.0phenylmethyl 5,7-dioxo-6-(phenylmethyl)-[1,3]thiazolo[2,3-f]pyrimidine-2-carboxylate

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PDB entries

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PDB-2ow9:
Crystal structure analysis of the MMP13 catalytic domain in complex with specific inhibitor

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