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- ChemComp-CTJ: 1-({(2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-car... -

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Basic information

EntryDatabase: PDB chemical components / ID: CTJ
NameName: 1-({(2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-2-oxoethyl]-4-carboxy-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyridinium

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Chemical information

Composition
Formula: C22H25N6O7S2 / Number of atoms: 62 / Formula weight: 549.6 / Formal charge: 1
Others

3ocn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CTJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OCN
History
Create componentOct 12, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 12.01O=C(O)C(O\N=C(\c1nc(sc1)N)C(=O)NC(C=O)C2SCC(=C(N2)C(=O)O)C[n+]3ccccc3)(C)C
CACTVS 3.370CC(C)(ON=C(C(=O)N[CH](C=O)[CH]1NC(=C(CS1)C[n+]2ccccc2)C(O)=O)c3csc(N)n3)C(O)=O
OpenEye OEToolkits 1.7.0CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(C=O)C2NC(=C(CS2)C[n+]3ccccc3)C(=O)O

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SMILES CANONICAL

CACTVS 3.370CC(C)(O\N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(=C(CS1)C[n+]2ccccc2)C(O)=O)c3csc(N)n3)C(O)=O
OpenEye OEToolkits 1.7.0CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=O)[C@@H]2NC(=C(CS2)C[n+]3ccccc3)C(=O)O

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InChI

InChI 1.03InChI=1S/C22H24N6O7S2/c1-22(2,20(33)34)35-27-16(14-11-37-21(23)25-14)17(30)24-13(9-29)18-26-15(19(31)32)12(10-36-18)8-28-6-4-3-5-7-28/h3-7,9,11,13,18,26H,8,10H2,1-2H3,(H4-,23,24,25,30,31,32,33,34)/p+1/b27-16-/t13-,18-/m1/s1

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InChIKey

InChI 1.03BJJNSFSVDFPVPL-QNLDICNMSA-O

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SYSTEMATIC NAME

ACDLabs 12.011-({(2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-2-oxoethyl]-4-carboxy-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyridinium
OpenEye OEToolkits 1.7.0(2R)-2-[(1R)-1-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(1-hydroxy-2-methyl-1-oxo-propan-2-yl)oxyimino-ethanoyl]amino]-2-oxo-ethyl]-5-(pyridin-1-ium-1-ylmethyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

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PDB entries

Showing all 5 items

PDB-3ocn:
Crystal structure of penicillin-binding protein 3 from Pseudomonas aeruginosa in complex with ceftazidime

PDB-4x55:
Structure of the class D Beta-Lactamase OXA-225 K82D in Acyl-Enzyme Complex with Ceftazidime

PDB-6q5f:
OXA-48_P68A-CAZ. Evolutionary trade-offs of OXA-48 mediated ceftazidime-avibactam resistance

PDB-8pec:
OXA-48_Q5-CAZ. Epistasis Arises from Shifting the Rate-Limiting Step during Enzyme Evolution

PDB-9ixr:
Crystal structure of OXA-10 variant A124T in the complex with ceftazidime

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