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CE3 : Summary
Code
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CE3
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One-letter code
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X
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Molecule name
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(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxo-5-thia-1-azabicy
clo[4.2.0]oct-2-ene-2-carboxylic acid
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Synonyms
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CEFOTAXIME
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Systematic names
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Formula
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C16 H17 N5 O7 S2
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Formal charge
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0
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Molecular weight
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455.465 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)C=2N3C(=O)C(NC(=O)C(=N\OC)/c1nc(sc1)N)C3SCC=2COC(=O)C |
SMILES
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CACTVS |
3.370 |
CON=C(C(=O)N[CH]1[CH]2SCC(=C(N2C1=O)C(O)=O)COC(C)=O)c3csc(N)n3 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)c3csc(n3)N)SC1)C(=O)O |
Canonical SMILES
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CACTVS |
3.370 |
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)COC(C)=O)c3csc(N)n3 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/c3csc(n3)N)SC1)C(=O)O |
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IUPAC InChI | InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1 |
IUPAC InChI key | GPRBEKHLDVQUJE-QSWIMTSFSA-N |
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wwPDB Information |
Atom count
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47 (30 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2005-12-07
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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