1W8

Ceftaroline

Created:	2012-12-13
Last modified:	2014-09-05

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2 entries where 1W8 is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	60
Chiral Atom Count	2
Bond Count	64
Aromatic Bond Count	16

2D diagram of 1W8

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Chemical Component Summary
Name	Ceftaroline
Systematic Name (OpenEye OEToolkits)	(6R,7R)-7-[[(2Z)-2-(5-azanyl-1,2,4-thiadiazol-3-yl)-2-ethoxyimino-ethanoyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Formula	C₂₂ H₂₁ N₈ O₅ S₄
Molecular Weight	605.713
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C=4N5C(=O)C(NC(=O)C(=N\OCC)/c1nc(sn1)N)C5SCC=4Sc3nc(c2cc[n+](cc2)C)cs3
SMILES	CACTVS	3.385	CCON=C(C(=O)N[CH]1[CH]2SCC(=C(N2C1=O)C(O)=O)Sc3scc(n3)c4cc[n+](C)cc4)c5nsc(N)n5
SMILES	OpenEye OEToolkits	1.9.2	CCON=C(c1nc(sn1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)Sc4nc(cs4)c5cc[n+](cc5)C)C(=O)O
Canonical SMILES	CACTVS	3.385	CCO\N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)Sc3scc(n3)c4cc[n+](C)cc4)\c5nsc(N)n5
Canonical SMILES	OpenEye OEToolkits	1.9.2	CCO/N=C(/c1nc(sn1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)Sc4nc(cs4)c5cc[n+](cc5)C)C(=O)O
InChI	InChI	1.03	InChI=1S/C22H20N8O5S4/c1-3-35-27-13(16-26-21(23)39-28-16)17(31)25-14-18(32)30-15(20(33)34)12(9-36-19(14)30)38-22-24-11(8-37-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H3-,23,25,26,28,31,33,34)/p+1/b27-13-/t14-,19-/m1/s1
InChIKey	InChI	1.03	RGFBRLNVZCCMSV-BIRGHMBHSA-O

Related Resource References

Resource Name	Reference
PubChem	9938702

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.