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- ChemComp-AIX: (2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: AIX
NameName: (2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Synonyms: AMPICILLIN (open form)

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Chemical information

Composition
Formula: C16H21N3O4S / Number of atoms: 45 / Formula weight: 351.421 / Formal charge: 0
Others

3a3i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AIX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3A3I
History
Create componentJul 2, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)N
CACTVS 3.341CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](N)c2ccccc2)C=O
OpenEye OEToolkits 1.5.0CC1(C(NC(S1)C(C=O)NC(=O)C(c2ccccc2)N)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.341CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](N)c2ccccc2)C=O
OpenEye OEToolkits 1.5.0CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2ccccc2)N)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C16H21N3O4S/c1-16(2)12(15(22)23)19-14(24-16)10(8-20)18-13(21)11(17)9-6-4-3-5-7-9/h3-8,10-12,14,19H,17H2,1-2H3,(H,18,21)(H,22,23)/t10-,11-,12+,14-/m1/s1

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InChIKey

InChI 1.03WHAIWIUXAXKSOT-NRWUCQMLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
OpenEye OEToolkits 1.5.0(2R,4S)-2-[(1R)-1-[[(2R)-2-amino-2-phenyl-ethanoyl]amino]-2-oxo-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

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