TJS

2-oxo-1,2,5,6,7,8-hexahydroquinazoline-4-carboxylic acid

Created:	2020-03-23
Last modified:	2021-01-13

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1 entries where TJS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	24
Chiral Atom Count	0
Bond Count	25
Aromatic Bond Count	0

2D diagram of TJS

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Chemical Component Summary
Name	2-oxo-1,2,5,6,7,8-hexahydroquinazoline-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	2-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-quinazoline-4-carboxylic acid
Formula	C₉ H₁₀ N₂ O₃
Molecular Weight	194.187
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1CCCC2=C1NC(N=C2C(O)=O)=O
SMILES	CACTVS	3.385	OC(=O)C1=NC(=O)NC2=C1CCCC2
SMILES	OpenEye OEToolkits	2.0.7	C1CCC2=C(C1)C(=NC(=O)N2)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)C1=NC(=O)NC2=C1CCCC2
Canonical SMILES	OpenEye OEToolkits	2.0.7	C1CCC2=C(C1)C(=NC(=O)N2)C(=O)O
InChI	InChI	1.03	InChI=1S/C9H10N2O3/c12-8(13)7-5-3-1-2-4-6(5)10-9(14)11-7/h1-4H2,(H,12,13)(H,10,11,14)
InChIKey	InChI	1.03	STARWXDKVTUOKH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	3013978

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.