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- ChemComp-RYE: hydrolyzed ceftazidime -

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Basic information

EntryDatabase: PDB chemical components / ID: RYE
NameName: hydrolyzed ceftazidime
Synonyms: (2R)-2-[(1R)-1-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5-(pyridin-1-ium-1-ylmethyl) ...Synonyms: (2R)-2-[(1R)-1-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5-(pyridin-1-ium-1-ylmethyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

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Chemical information

Composition
Formula: C22H25N6O8S2 / Number of atoms: 63 / Formula weight: 565.599 / Formal charge: 1
Others

7ass

Type: non-polymer / PDB classification: HETAIN / Three letter code: RYE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ASS
History
Create componentNov 3, 2020
Modify synonymsNov 6, 2020
Initial releaseDec 16, 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

CACTVS 3.385CC(C)(ON=C(C(=O)N[CH]([CH]1NC(=C(CS1)C[n+]2ccccc2)C(O)=O)C(O)=O)c3csc(N)n3)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(C2NC(=C(CS2)C[n+]3ccccc3)C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(O\N=C(/C(=O)N[C@@H]([C@@H]1NC(=C(CS1)C[n+]2ccccc2)C(O)=O)C(O)=O)c3csc(N)n3)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@@H]([C@@H]2NC(=C(CS2)C[n+]3ccccc3)C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C22H24N6O8S2/c1-22(2,20(34)35)36-27-14(12-10-38-21(23)24-12)16(29)25-15(19(32)33)17-26-13(18(30)31)11(9-37-17)8-28-6-4-3-5-7-28/h3-7,10,15,17,26H,8-9H2,1-2H3,(H5-,23,24,25,29,30,31,32,33,34,35)/p+1/b27-14-/t15-,17+/m0/s1

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InChIKey

InChI 1.03ZFKSAQZBKJRFHB-NUYJMBSPSA-O

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PDB entries

Showing all 1 items

PDB-7ass:
OXA-48_L67F_CAZ. What Doesnt Kill You Makes You Stronger: Sub-MIC Selection Drives Cryptic Evolution of OXA-48

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