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- ChemComp-17O: (7R)-6-formyl-7-(4H-pyrazolo[1,5-c][1,3]thiazol-2-yl)-4,7-dihydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: 17O
NameName: (7R)-6-formyl-7-(4H-pyrazolo[1,5-c][1,3]thiazol-2-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid

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Chemical information

Composition
Formula: C12H11N3O3S2 / Number of atoms: 31 / Formula weight: 309.364 / Formal charge: 0
Others

4gdb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 17O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GDB
History
Create componentOct 26, 2012
Initial releaseJul 31, 2013
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C(O)C3=CSC(c1nn2c(c1)CSC2)C(=CN3)C=O
CACTVS 3.370OC(=O)C1=CS[CH](C(=CN1)C=O)c2cc3CSCn3n2
OpenEye OEToolkits 1.7.6c1c2n(nc1C3C(=CNC(=CS3)C(=O)O)C=O)CSC2

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SMILES CANONICAL

CACTVS 3.370OC(=O)C1=CS[C@H](C(=CN1)C=O)c2cc3CSCn3n2
OpenEye OEToolkits 1.7.6c1c2n(nc1C3C(=CNC(=CS3)C(=O)O)C=O)CSC2

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InChI

InChI 1.03InChI=1S/C12H11N3O3S2/c16-3-7-2-13-10(12(17)18)5-20-11(7)9-1-8-4-19-6-15(8)14-9/h1-3,5,11,13H,4,6H2,(H,17,18)/t11-/m1/s1

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InChIKey

InChI 1.03BBUNPRSRYKGFTQ-LLVKDONJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(7R)-6-formyl-7-(4H-pyrazolo[1,5-c][1,3]thiazol-2-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
OpenEye OEToolkits 1.7.67-(4,6-dihydropyrazolo[1,5-c][1,3]thiazol-2-yl)-6-methanoyl-4,7-dihydro-1,4-thiazepine-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4gdb:
SHV-1 in complex with 4H-pyrazolo[1,5-c][1,3]thiazole containing penem inhibitor

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