T6O

aztreonam

Created:	2022-12-21
Last modified:	2023-05-15

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1 entries where T6O is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	2
Bond Count	46
Aromatic Bond Count	5

2D diagram of T6O

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Chemical Component Summary
Name	aztreonam
Synonyms	2-[[1-(2-azanyl-1,3-thiazol-4-yl)-2-[(2-methyl-4-oxidanylidene-1-sulfo-azetidin-3-yl)amino]-2-oxidanylidene-ethylidene]amino]oxy-2-methyl-propanoic acid
Systematic Name (OpenEye OEToolkits)	2-[[1-(2-azanyl-1,3-thiazol-4-yl)-2-[(2-methyl-4-oxidanylidene-1-sulfo-azetidin-3-yl)amino]-2-oxidanylidene-ethylidene]amino]oxy-2-methyl-propanoic acid
Formula	C₁₃ H₁₇ N₅ O₈ S₂
Molecular Weight	435.433
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH]1[CH](NC(=O)C(=NOC(C)(C)C(O)=O)c2csc(N)n2)C(=O)N1[S](O)(=O)=O
SMILES	OpenEye OEToolkits	2.0.7	CC1C(C(=O)N1S(=O)(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(n2)N
Canonical SMILES	CACTVS	3.385	C[C@@H]1[C@@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\c2csc(N)n2)C(=O)N1[S](O)(=O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC1C(C(=O)N1S(=O)(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(n2)N
InChI	InChI	1.06	InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/t5-,7-/m1/s1
InChIKey	InChI	1.06	WZPBZJONDBGPKJ-IYSWYEEDSA-N

Related Resource References

Resource Name	Reference
PubChem	54458046

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.