S7O

2-[methyl-[(9-oxidanylidene-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-3-yl)carbonyl]amino]ethanoic acid

Created:	2022-06-23
Last modified:	2022-07-13

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1 entries where S7O is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	29
Chiral Atom Count	0
Bond Count	30
Aromatic Bond Count	6

2D diagram of S7O

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Chemical Component Summary
Name	2-[methyl-[(9-oxidanylidene-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-3-yl)carbonyl]amino]ethanoic acid
Systematic Name (OpenEye OEToolkits)	2-[methyl-[(3-oxidanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-yl)carbonyl]amino]ethanoic acid
Formula	C₁₀ H₁₁ N₄ O₄
Molecular Weight	251.219
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CN(C)C(=O)c1c[n+]2C(=O)NNc2cc1
SMILES	CACTVS	3.385	CN(CC(O)=O)C(=O)c1ccc2NNC(=O)[n+]2c1
SMILES	OpenEye OEToolkits	2.0.7	CN(CC(=O)O)C(=O)c1ccc2[n+](c1)C(=O)NN2
Canonical SMILES	CACTVS	3.385	CN(CC(O)=O)C(=O)c1ccc2NNC(=O)[n+]2c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	CN(CC(=O)O)C(=O)c1ccc2[n+](c1)C(=O)NN2
InChI	InChI	1.06	InChI=1S/C10H10N4O4/c1-13(5-8(15)16)9(17)6-2-3-7-11-12-10(18)14(7)4-6/h2-4H,5H2,1H3,(H2,12,15,16,18)/p+1
InChIKey	InChI	1.06	FPESGUDHYYBDOL-UHFFFAOYSA-O

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.