KEF

CEFUROXIME (OCT-3-ENE FORM)

Created:	1999-10-06
Last modified:	2020-06-05

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1 entries where KEF is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	3
Bond Count	47
Aromatic Bond Count	5

2D diagram of KEF

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Chemical Component Summary
Name	CEFUROXIME (OCT-3-ENE FORM)
Synonyms	(6R,7R)-3-CARBAMOYLOXYMETHYL-7-[2-(2-FURYL)-2-(METHOXYIMINO)ACETAMIDO]-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-3-ENE-2-CARBOXYLIC ACID; (6R,7R)-3-CARBAMOYLOXYMETHYL-7-[2-(2-FURYL)-2-(METHOXYIMINO)ACETAMIDO] CEPH-3-EM-4-CARBOXYLIC ACID
Systematic Name (OpenEye OEToolkits)	(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
Molecular Weight	424.385
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	AIEMBSSBMKFDGU-HPUGUEDKSA-N

Related Resource References

Resource Name	Reference
PubChem	49867194

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.