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- ChemComp-X1E: (2S,5R,6R)-6-AMINO-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]H... -

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Basic information

EntryDatabase: PDB chemical components / ID: X1E
NameName: (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Synonyms: 6-AMINOPENICILLANIC ACID

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Chemical information

Composition
Formula: C8H12N2O3S / Number of atoms: 26 / Formula weight: 216.257 / Formal charge: 0
Others

2x1e

Type: non-polymer / PDB classification: HETAIN / Three letter code: X1E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2X1E
History
Create componentDec 23, 2009
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 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 10.04O=C(O)C1N2C(=O)C(N)C2SC1(C)C
CACTVS 3.352CC1(C)S[CH]2[CH](N)C(=O)N2[CH]1C(O)=O
OpenEye OEToolkits 1.6.1CC1(C(N2C(S1)C(C2=O)N)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.352CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(O)=O
OpenEye OEToolkits 1.6.1CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1

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InChIKey

InChI 1.03NGHVIOIJCVXTGV-ALEPSDHESA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
OpenEye OEToolkits 1.6.1(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-2x1e:
The crystal structure of mature acyl coenzyme A:isopenicillin N acyltransferase from Penicillium chrysogenum in complex 6- aminopenicillanic acid

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