AI8

Ceftaroline, bound form

Created:	2012-12-13
Last modified:	2024-09-27

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5 entries where AI8 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	1
Atom Count	62
Chiral Atom Count	2
Bond Count	65
Aromatic Bond Count	16

2D diagram of AI8

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Chemical Component Summary
Name	Ceftaroline, bound form
Systematic Name (OpenEye OEToolkits)	(2R)-2-[(1R)-1-[[2-(5-azanyl-1,2,4-thiadiazol-3-yl)-2-ethoxyimino-ethanoyl]amino]-2-oxidanylidene-ethyl]-5-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula	C₂₂ H₂₃ N₈ O₅ S₄
Molecular Weight	607.729
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-]C(=O)C=3NC(SCC=3Sc2nc(c1cc[n+](cc1)C)cs2)C(C=O)NC(=O)C(=N\OCC)/c4nc(sn4)N
SMILES	CACTVS	3.370	CCON=C(C(=O)N[CH](C=O)[CH]1NC(=C(CS1)Sc2scc(n2)c3cc[n+](C)cc3)C(O)=O)c4nsc(N)n4
SMILES	OpenEye OEToolkits	1.7.6	CCON=C(c1nc(sn1)N)C(=O)NC(C=O)C2NC(=C(CS2)Sc3nc(cs3)c4cc[n+](cc4)C)C(=O)O
Canonical SMILES	CACTVS	3.370	CCO\N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(=C(CS1)Sc2scc(n2)c3cc[n+](C)cc3)C(O)=O)c4nsc(N)n4
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCON=C(c1nc(sn1)N)C(=O)N[C@H](C=O)[C@@H]2NC(=C(CS2)Sc3nc(cs3)c4cc[n+](cc4)C)C(=O)O
InChI	InChI	1.03	InChI=1S/C22H22N8O5S4/c1-3-35-28-16(17-27-21(23)39-29-17)18(32)24-12(8-31)19-26-15(20(33)34)14(10-36-19)38-22-25-13(9-37-22)11-4-6-30(2)7-5-11/h4-9,12,19,26H,3,10H2,1-2H3,(H3-,23,24,27,29,32,33,34)/t12-,19-/m1/s1
InChIKey	InChI	1.03	QFDBBFVVRSTDES-CWTRNNRKSA-N

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