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- ChemComp-KCP: 2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5-METHYL-3,6-DIH... -

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Basic information

EntryDatabase: PDB chemical components / ID: KCP
NameName: 2-[carboxy-(2-thiophen-2-yl-acetylamino)-methyl]-5-methyl-3,6-dihydro-2H-[1,3]thiazine-4-carboxylic acid
Synonyms: HYDROLYZED CEPHALOTHIN

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Chemical information

Composition
Formula: C14H16N2O5S2 / Number of atoms: 39 / Formula weight: 356.417 / Formal charge: 0
Others

1kvl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KCP / Model coordinates PDB-ID: 1KVL
History
Create componentFeb 7, 2002
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / DrugBank / 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 10.04O=C(O)C(NC(=O)Cc1sccc1)C2SCC(=C(N2)C(=O)O)C
CACTVS 3.341CC1=C(N[CH](SC1)[CH](NC(=O)Cc2sccc2)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC1=C(NC(SC1)C(C(=O)O)NC(=O)Cc2cccs2)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CC1=C(N[C@@H](SC1)[C@H](NC(=O)Cc2sccc2)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC1=C(N[C@@H](SC1)[C@@H](C(=O)O)NC(=O)Cc2cccs2)C(=O)O

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InChI

InChI 1.03InChI=1S/C14H16N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,11-12,16H,5-6H2,1H3,(H,15,17)(H,18,19)(H,20,21)/t11-,12-/m0/s1

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InChIKey

InChI 1.03JRYZEMHNDUZNMI-RYUDHWBXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-{(R)-carboxy[(thiophen-2-ylacetyl)amino]methyl}-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
OpenEye OEToolkits 1.5.0(2S)-2-[(1R)-2-hydroxy-2-oxo-1-(2-thiophen-2-ylethanoylamino)ethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-1kvl:
X-ray Crystal Structure of AmpC S64G Mutant beta-Lactamase in Complex with Substrate and Product Forms of Cephalothin

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