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- ChemComp-NZV: ceftriaxone, bound form -

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Basic information

EntryDatabase: PDB chemical components / ID: NZV
NameName: ceftriaxone, bound form

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Chemical information

Composition
Formula: C18H20N8O8S3 / Number of atoms: 57 / Formula weight: 572.595 / Formal charge: 0
Others

6p54

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NZV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6P54
History
Create componentMay 30, 2019
Other modificationMay 30, 2019
Initial releaseAug 7, 2019
External linksUniChem / ChemSpider / Brenda / 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

ACDLabs 12.01O=C(/C(c1csc(N)n1)=N\OC)NC(C(O)=O)C2SCC(=C(N2)C(O)=O)CSC=3N(NC(C(N=3)=O)=O)C
CACTVS 3.385CON=C(C(=O)N[CH]([CH]1NC(=C(CS1)CSC2=NC(=O)C(=O)NN2C)C(O)=O)C(O)=O)c3csc(N)n3
OpenEye OEToolkits 2.0.7CN1C(=NC(=O)C(=O)N1)SCC2=C(NC(SC2)C(C(=O)O)NC(=O)C(=NOC)c3csc(n3)N)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CO\N=C(/C(=O)N[C@@H]([C@@H]1NC(=C(CS1)CSC2=NC(=O)C(=O)NN2C)C(O)=O)C(O)=O)c3csc(N)n3
OpenEye OEToolkits 2.0.7CN1C(=NC(=O)C(=O)N1)SCC2=C(N[C@H](SC2)[C@@H](C(=O)O)NC(=O)/C(=N\OC)/c3csc(n3)N)C(=O)O

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InChI

InChI 1.03InChI=1S/C18H20N8O8S3/c1-26-18(23-12(28)13(29)24-26)37-4-6-3-35-14(22-8(6)15(30)31)10(16(32)33)21-11(27)9(25-34-2)7-5-36-17(19)20-7/h5,10,14,22H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,24,29)(H,30,31)(H,32,33)/b25-9-/t10-,14+/m0/s1

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InChIKey

InChI 1.03DQDUICUGMZVNPK-KQSJCSLWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
OpenEye OEToolkits 2.0.7(2~{R})-2-[(1~{R})-1-[[(2~{Z})-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5-[[2-methyl-5,6-bis(oxidanylidene)-1~{H}-1,2,4-triazin-3-yl]sulfanylmethyl]-3,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6p54:
Crystal structure of transpeptidase domain of PBP2 from Neisseria gonorrhoeae acylated by ceftriaxone

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