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C04 : Summary
Code
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C04
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One-letter code
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X
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Molecule name
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(6R,7R)-7-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetyl}amino)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
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Synonyms
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Cefixime
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Systematic names
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Formula
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C16 H15 N5 O7 S2
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Formal charge
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0
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Molecular weight
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453.45 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)CO\N=C(\c1nc(sc1)N)C(=O)NC3C(=O)N2C(=C(\C=C)CSC23)C(=O)O |
SMILES
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CACTVS |
3.370 |
Nc1scc(n1)C(=NOCC(O)=O)C(=O)N[CH]2[CH]3SCC(=C(N3C2=O)C(O)=O)C=C |
SMILES
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OpenEye OEToolkits |
1.7.6 |
C=CC1=C(N2C(C(C2=O)NC(=O)C(=NOCC(=O)O)c3csc(n3)N)SC1)C(=O)O |
Canonical SMILES
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CACTVS |
3.370 |
Nc1scc(n1)C(=N/OCC(O)=O)/C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O)=O)C=C |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OCC(=O)O)/c3csc(n3)N)SC1)C(=O)O |
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IUPAC InChI | InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1 |
IUPAC InChI key | OKBVVJOGVLARMR-QSWIMTSFSA-N |
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wwPDB Information |
Atom count
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45 (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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2013-05-13
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Last modified at
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2021-03-01
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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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