Chemical Components in the PDB

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KEF : Summary

Code

KEF

One-letter code

X

Molecule name

CEFUROXIME (OCT-3-ENE FORM)

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,6R,7R)-3-[(carbamoyloxy)methyl]-7-{[(2Z)-2-furan-2-yl-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
OpenEye OEToolkits 1.5.0 (6R,7R)-3-(aminocarbonyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyimino-ethanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid

Formula

C16 H16 N4 O8 S

Formal charge

0

Molecular weight

424.385 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2N1C(C(=CSC1C2NC(=O)C(=N\OC)/c3occc3)COC(=O)N)C(=O)O
SMILES CACTVS 3.341 CON=C(C(=O)N[CH]1[CH]2SC=C(COC(N)=O)[CH](N2C1=O)C(O)=O)c3occc3
SMILES OpenEye OEToolkits 1.5.0 CON=C(c1ccco1)C(=O)NC2C3N(C2=O)C(C(=CS3)COC(=O)N)C(=O)O
Canonical SMILES CACTVS 3.341 CO\N=C(C(=O)N[C@H]1[C@H]2SC=C(COC(N)=O)[C@@H](N2C1=O)C(O)=O)\c3occc3
Canonical SMILES OpenEye OEToolkits 1.5.0 CON=C(c1ccco1)C(=O)N[C@H]2[C@@H]3N(C2=O)C(C(=CS3)COC(=O)N)C(=O)O

IUPAC InChI

InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,6,10-11,14H,5H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,11-,14-/m1/s1

IUPAC InChI key

AIEMBSSBMKFDGU-HPUGUEDKSA-N
KEF

wwPDB Information

Atom count

45 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-10-06

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned