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- ChemComp-NCF: (2R)-2-{(1R)-2-OXO-1-[(2-THIENYLACETYL)AMINO]ETHYL}-5,6-DIHYDRO-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: NCF
NameName: (2R)-2-{(1R)-2-oxo-1-[(2-thienylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Synonyms: NITROCEFIN, open form without dinitrophenyl-ethenyl group; (2R)-2-[(1R)-2-oxo-1-{[(thiophen-2-yl)acetyl]amino}ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Commentantibiotic*YM

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Chemical information

Composition
Formula: C13H14N2O5S2 / Number of atoms: 36 / Formula weight: 342.391 / Formal charge: 0
Others

1w8y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NCF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1W8Y
History
Create componentOct 1, 2004
Modify descriptorJun 4, 2011
Modify synonymsDec 19, 2018
Modify synonymsJun 5, 2020
Modify leaving atom flagSep 6, 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 12.01S1CCC(C(O)=O)=NC1C(C=O)NC(=O)Cc2cccs2
CACTVS 3.385OC(=O)[CH](NC(=O)Cc1sccc1)[CH]2SCCC(=N2)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(sc1)CC(=O)NC(C2N=C(CCS2)C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@@H](NC(=O)Cc1sccc1)[C@H]2SCCC(=N2)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(sc1)CC(=O)N[C@@H]([C@@H]2N=C(CCS2)C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C13H14N2O5S2/c16-9(6-7-2-1-4-21-7)15-10(13(19)20)11-14-8(12(17)18)3-5-22-11/h1-2,4,10-11H,3,5-6H2,(H,15,16)(H,17,18)(H,19,20)/t10-,11+/m0/s1

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InChIKey

InChI 1.03LNPNJPUNJYVKHH-WDEREUQCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-[(1R)-2-oxo-1-{[(thiophen-2-yl)acetyl]amino}ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
OpenEye OEToolkits 2.0.7(2~{R})-2-[(1~{R})-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-1w8y:
Crystal structure of the nitrocefin acyl-DD-peptidase from Actinomadura R39.

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