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- ChemComp-9F2: Ceftriaxone -

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Basic information

EntryDatabase: PDB chemical components / ID: 9F2
NameName: Ceftriaxone
Commentantibiotic*YM

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Chemical information

Composition
Formula: C18H18N8O7S3 / Number of atoms: 54 / Formula weight: 554.58 / Formal charge: 0
Others

5nzw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9F2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NZW
History
Create componentMay 15, 2017
Modify formulaMay 16, 2017
Other modificationJun 3, 2017
Initial releaseJun 14, 2017
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 3.385CON=C(C(=O)N[CH]1[CH]2SCC(=C(N2C1=O)C(O)=O)CSC3=NC(=O)C(=O)NN3C)c4csc(N)n4
OpenEye OEToolkits 2.0.6CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)c4csc(n4)N)SC2)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CO/N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSC3=NC(=O)C(=O)NN3C)c4csc(N)n4
OpenEye OEToolkits 2.0.6CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C([C@@H](C3=O)NC(=O)C(=NOC)c4csc(n4)N)SC2)C(=O)O

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InChI

InChI 1.03InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8+/t9-,15-/m1/s1

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InChIKey

InChI 1.03VAAUVRVFOQPIGI-TYHRLYECSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(7~{R})-7-[[2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-[[2-methyl-5,6-bis(oxidanylidene)-1~{H}-1,2,4-triazin-3-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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