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- ChemComp-1OG: 7-alkylidenecephalosporin DCM-1-10, bound form -

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Basic information

EntryDatabase: PDB chemical components / ID: 1OG
NameName: 7-alkylidenecephalosporin dcm-1-10, bound form
Synonyms: (3Z,5Z,7S,8R)-3-[(acetyloxy)methyl]-8-(tert-butoxycarbonyl)-7-formyl-7,8-dihydro-2H-1,5-thiazocine-4-carboxylic acid 1,1-dioxide

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Chemical information

Composition
Formula: C16H21NO9S / Number of atoms: 48 / Formula weight: 403.404 / Formal charge: 0
Others

4jpm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1OG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JPM
History
Create componentApr 11, 2013
Initial releaseDec 4, 2013
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 12.01O=S1(=O)C(C(=O)OC(C)(C)C)C(C=NC(=C(C1)COC(=O)C)C(=O)O)C=O
CACTVS 3.370CC(=O)OCC1=C(N=C[CH](C=O)[CH](C(=O)OC(C)(C)C)[S](=O)(=O)C1)C(O)=O
OpenEye OEToolkits 1.7.6CC(=O)OCC1=C(N=CC(C(S(=O)(=O)C1)C(=O)OC(C)(C)C)C=O)C(=O)O

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SMILES CANONICAL

CACTVS 3.370CC(=O)OCC/1=C(/N=C[C@@H](C=O)[C@H](C(=O)OC(C)(C)C)[S](=O)(=O)C/1)C(O)=O
OpenEye OEToolkits 1.7.6CC(=O)OC/C/1=C(/N=C\[C@H]([C@@H](S(=O)(=O)C1)C(=O)OC(C)(C)C)C=O)\C(=O)O

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InChI

InChI 1.03InChI=1S/C16H21NO9S/c1-9(19)25-7-11-8-27(23,24)13(15(22)26-16(2,3)4)10(6-18)5-17-12(11)14(20)21/h5-6,10,13H,7-8H2,1-4H3,(H,20,21)/b12-11-,17-5-/t10-,13+/m0/s1

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InChIKey

InChI 1.03YIHDWMIOGFYWHU-GNOJNHLBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3Z,5Z,7S,8R)-3-[(acetyloxy)methyl]-8-(tert-butoxycarbonyl)-7-formyl-7,8-dihydro-2H-1,5-thiazocine-4-carboxylic acid 1,1-dioxide
OpenEye OEToolkits 1.7.6(2R,3S,4Z,6Z)-7-(acetyloxymethyl)-3-methanoyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-bis(oxidanylidene)-3,8-dihydro-2H-1,5-thiazocine-6-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4jpm:
Structure of SHV-1 beta-lactamase in complex with the 7-alkylidenecephalosporin DCM-1-10 at 1.14 Ang resolution

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