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- ChemComp-OPA: 2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: OPA
NameName: 2-(oxalyl-amino)-4,7-dihydro-5H-thieno[2,3-C]pyran-3-carboxylic acid

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Chemical information

Composition
Formula: C10H9NO6S / Number of atoms: 27 / Formula weight: 271.247 / Formal charge: 0
Others

1c87

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OPA / Model coordinates PDB-ID: 1C87
History
Create componentApr 18, 2000
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(O)C(=O)Nc1sc2c(c1C(=O)O)CCOC2
CACTVS 3.341OC(=O)C(=O)Nc1sc2COCCc2c1C(O)=O
OpenEye OEToolkits 1.5.0C1COCc2c1c(c(s2)NC(=O)C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)C(=O)Nc1sc2COCCc2c1C(O)=O
OpenEye OEToolkits 1.5.0C1COCc2c1c(c(s2)NC(=O)C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C10H9NO6S/c12-7(10(15)16)11-8-6(9(13)14)4-1-2-17-3-5(4)18-8/h1-3H2,(H,11,12)(H,13,14)(H,15,16)

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InChIKey

InChI 1.03SNNOZMNTPOIDSI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[(carboxycarbonyl)amino]-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylic acid
OpenEye OEToolkits 1.5.02-(carboxycarbonylamino)-5,7-dihydro-4H-thieno[5,4-c]pyran-3-carboxylic acid

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PDB entries

Showing all 2 items

PDB-1c86:
CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B (R47V,D48N) COMPLEXED WITH 2-(OXALYL-AMINO-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID

PDB-1c87:
CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEXED WITH 2-(OXALYL-AMINO-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID

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