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- ChemComp-FZS: (2R)-2-[(1S)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimin... -

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Basic information

EntryDatabase: PDB chemical components / ID: FZS
NameName: (2R)-2-[(1S)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-hydroxyethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Synonyms: Ceftriaxone open, bound form

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Chemical information

Composition
Formula: C14H17N5O5S2 / Number of atoms: 43 / Formula weight: 399.445 / Formal charge: 0
Others

6b68

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FZS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6B68
History
Create componentMay 1, 2018
Modify value orderMay 2, 2018
Initial releaseJun 27, 2018
Modify synonymsMar 13, 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 12.01OCC(NC(\C(=N/OC)c1csc(N)n1)=O)C2N=C(C(O)=O)C(=C)/CS2
CACTVS 3.385CON=C(C(=O)N[CH](CO)[CH]1SCC(=C)C(=N1)C(O)=O)c2csc(N)n2
OpenEye OEToolkits 2.0.6CON=C(c1csc(n1)N)C(=O)NC(CO)C2N=C(C(=C)CS2)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CO\N=C(/C(=O)N[C@@H](CO)[C@H]1SCC(=C)C(=N1)C(O)=O)c2csc(N)n2
OpenEye OEToolkits 2.0.6CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H](CO)[C@@H]2N=C(C(=C)CS2)C(=O)O

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InChI

InChI 1.03InChI=1S/C14H17N5O5S2/c1-6-4-25-12(18-9(6)13(22)23)7(3-20)16-11(21)10(19-24-2)8-5-26-14(15)17-8/h5,7,12,20H,1,3-4H2,2H3,(H2,15,17)(H,16,21)(H,22,23)/b19-10-/t7-,12+/m0/s1

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InChIKey

InChI 1.03BPQMPOALEVUCBW-FFHDXYSJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-[(1S)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-hydroxyethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
OpenEye OEToolkits 2.0.6(2~{R})-2-[(1~{S})-1-[[(2~{Z})-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-2-oxidanyl-ethyl]-5-methylidene-2~{H}-1,3-thiazine-4-carboxylic acid

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PDB entries

Showing all 5 items

PDB-6b68:
Beta-Lactamase, 100ms timepoint, mixed, shards crystal form

PDB-6b69:
Beta-Lactamase, 500ms timepoint, mixed, shards crystal form

PDB-6b6a:
Beta-Lactamase, 2secs timepoint, mixed, shards crystal form

PDB-6b6d:
Beta-Lactamase, mixed with Ceftriaxone, needles crystal form, 100ms

PDB-6b6e:
Beta-Lactamase, mixed with Ceftriaxone, needles crystal form, 500ms

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