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- ChemComp-JOU: (2R,5R)-2-[(1S)-1-[2-(cyanomethylsulfanyl)ethanoylamino]-1-methox... -

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Basic information

EntryDatabase: PDB chemical components / ID: JOU
NameName: (2R,5R)-2-[(1S)-1-[2-(cyanomethylsulfanyl)ethanoylamino]-1-methoxy-2-oxidanyl-2-oxidanylidene-ethyl]-5-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Synonyms: hydrolysed cefmetazole

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Chemical information

Composition
Formula: C15H19N7O6S3 / Number of atoms: 50 / Formula weight: 489.55 / Formal charge: 0
Others

7zo7

Type: non-polymer / PDB classification: HETAIN / Three letter code: JOU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZO7
History
Create componentMay 6, 2022
Modify descriptorAug 22, 2022
Initial releaseMar 8, 2023
External linksUniChem / ChemSpider / PubChem / 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 3.385CO[C](NC(=O)CSCC#N)([CH]1SC[CH](CSc2nnnn2C)C(=N1)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7Cn1c(nnn1)SCC2CSC(N=C2C(=O)O)C(C(=O)O)(NC(=O)CSCC#N)OC

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SMILES CANONICAL

CACTVS 3.385CO[C@](NC(=O)CSCC#N)([C@H]1SC[C@H](CSc2nnnn2C)C(=N1)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7Cn1c(nnn1)SC[C@H]2CS[C@@H](N=C2C(=O)O)[C@@](C(=O)O)(NC(=O)CSCC#N)OC

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InChI

InChI 1.06InChI=1S/C15H19N7O6S3/c1-22-14(19-20-21-22)31-6-8-5-30-12(17-10(8)11(24)25)15(28-2,13(26)27)18-9(23)7-29-4-3-16/h8,12H,4-7H2,1-2H3,(H,18,23)(H,24,25)(H,26,27)/t8-,12-,15-/m1/s1

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InChIKey

InChI 1.06VZQGYYZNCGIOGL-AOAMOSOWSA-N

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PDB entries

Showing all 1 items

PDB-7zo7:
L1 metallo-beta-lactamase in complex with hydrolysed cefmetazole

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