Chemical Components in the PDB

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CE3 : Summary

Code

CE3

One-letter code

X

Molecule name

(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

Synonyms

CEFOTAXIME

Systematic names

ProgramVersionName
ACDLabs 12.01 (6R,7R)-3-[(acetyloxy)methyl]-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
OpenEye OEToolkits 1.7.6 (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Formula

C16 H17 N5 O7 S2

Formal charge

0

Molecular weight

455.465 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C=2N3C(=O)C(NC(=O)C(=N\OC)/c1nc(sc1)N)C3SCC=2COC(=O)C
SMILES 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 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 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 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

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
CE3

wwPDB Information

Atom count

47 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-12-07

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned