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- ChemComp-XD1: (2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine... -

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Basic information

EntryDatabase: PDB chemical components / ID: XD1
NameName: (2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Synonyms: 6-aminopenicillian, bound form

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Chemical information

Composition
Formula: C8H14N2O3S / Number of atoms: 28 / Formula weight: 218.273 / Formal charge: 0
Others

3n6i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XD1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3N6I
History
Create componentJun 8, 2010
Modify descriptorJun 4, 2011
Modify synonymsMar 22, 2012
Modify synonymsMar 13, 2021
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)C1NC(SC1(C)C)C(N)C=O
CACTVS 3.370CC1(C)S[CH](N[CH]1C(O)=O)[CH](N)C=O
OpenEye OEToolkits 1.7.6CC1(C(NC(S1)C(C=O)N)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.370CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](N)C=O
OpenEye OEToolkits 1.7.6CC1([C@@H](N[C@H](S1)[C@@H](C=O)N)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C8H14N2O3S/c1-8(2)5(7(12)13)10-6(14-8)4(9)3-11/h3-6,10H,9H2,1-2H3,(H,12,13)/t4-,5+,6-/m1/s1

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InChIKey

InChI 1.03SVTWYXMNISTMAS-NGJCXOISSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
OpenEye OEToolkits 1.7.6(2R,4S)-2-[(1R)-1-azanyl-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3n6i:
Crystal Structure of BlaC-E166A covalently bound with 6-aminopenicillian

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