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- ChemComp-H2A: (6R,7R)-3-[(ACETYLOXY)METHYL]-7-{[(6S)-6-(GLYCYLAMINO)-7-OXIDO-7-... -

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Basic information

EntryDatabase: PDB chemical components / ID: H2A
NameName: (6R,7R)-3-[(acetyloxy)methyl]-7-{[(6S)-6-(glycylamino)-7-oxido-7-oxoheptanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

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Chemical information

Composition
Formula: C19H27N4O9S / Number of atoms: 60 / Formula weight: 487.504 / Formal charge: -1
Others

1pw8

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: H2A / Model coordinates PDB-ID: 1PW8
History
Create componentJul 18, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / 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 10.04[O-]C(=O)C(NC(=O)C[NH3+])CCCCC(=O)NC2C(=O)N1C2SCC(COC(=O)C)C1C([O-])=O
CACTVS 3.341CC(=O)OC[CH]1CS[CH]2[CH](NC(=O)CCCC[CH](NC(=O)C[NH3+])C([O-])=O)C(=O)N2[CH]1C([O-])=O
OpenEye OEToolkits 1.5.0CC(=O)OCC1CSC2C(C(=O)N2C1C(=O)[O-])NC(=O)CCCCC(C(=O)[O-])NC(=O)C[NH3+]

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SMILES CANONICAL

CACTVS 3.341CC(=O)OC[C@@H]1CS[C@@H]2[C@H](NC(=O)CCCC[C@H](NC(=O)C[NH3+])C([O-])=O)C(=O)N2[C@@H]1C([O-])=O
OpenEye OEToolkits 1.5.0CC(=O)OCC1CS[C@@H]2[C@@H](C(=O)N2C1C(=O)[O-])NC(=O)CCCC[C@@H](C(=O)[O-])NC(=O)C[NH3+]

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InChI

InChI 1.03InChI=1S/C19H28N4O9S/c1-9(24)32-7-10-8-33-17-14(16(27)23(17)15(10)19(30)31)22-12(25)5-3-2-4-11(18(28)29)21-13(26)6-20/h10-11,14-15,17H,2-8,20H2,1H3,(H,21,26)(H,22,25)(H,28,29)(H,30,31)/p-1/t10-,11+,14-,15+,17-/m1/s1

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InChIKey

InChI 1.03JDAREAJBQYNCGO-UPMYTKPLSA-M

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SYSTEMATIC NAME

ACDLabs 10.04(2S,3R,6R,7R)-3-[(acetyloxy)methyl]-7-({(6S)-6-[(ammonioacetyl)amino]-6-carboxylatohexanoyl}amino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
OpenEye OEToolkits 1.5.0(6R,7R)-3-(acetyloxymethyl)-7-[[(6S)-6-(2-azaniumylethanoylamino)-7-oxido-7-oxo-heptanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

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PDB entries

Showing all 1 items

PDB-1pw8:
Covalent Acyl Enzyme Complex Of The R61 DD-Peptidase with A Highly Specific Cephalosporin

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