9F2

Ceftriaxone

Created:	2017-05-15
Last modified:	2017-06-14

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17 entries where 9F2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	2
Bond Count	57
Aromatic Bond Count	5

2D diagram of 9F2

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Chemical Component Summary
Name	Ceftriaxone
Systematic Name (OpenEye OEToolkits)	(7~{R})-7-[[2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-[[2-methyl-5,6-bis(oxidanylidene)-1~{H}-1,2,4-triazin-3-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Formula	C₁₈ H₁₈ N₈ O₇ S₃
Molecular Weight	554.58
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CON=C(C(=O)N[CH]1[CH]2SCC(=C(N2C1=O)C(O)=O)CSC3=NC(=O)C(=O)NN3C)c4csc(N)n4
SMILES	OpenEye OEToolkits	2.0.6	CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)c4csc(n4)N)SC2)C(=O)O
Canonical SMILES	CACTVS	3.385	CO/N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSC3=NC(=O)C(=O)NN3C)c4csc(N)n4
Canonical SMILES	OpenEye OEToolkits	2.0.6	CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C([C@@H](C3=O)NC(=O)C(=NOC)c4csc(n4)N)SC2)C(=O)O
InChI	InChI	1.03	InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8+/t9-,15-/m1/s1
InChIKey	InChI	1.03	VAAUVRVFOQPIGI-TYHRLYECSA-N

Related Resource References

Resource Name	Reference
PubChem	5361919
ChEMBL	CHEMBL552182

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