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Summary Geometry Related PDB entries

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Summary

Name:	2-amino-7-(1-methylethyl)-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid
Formula:	C16 H14 N2 O4
Formal charge:	0
Formula weight:	298.293 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	11.02	2-amino-5-oxo-7-(propan-2-yl)-5H-chromeno[2,3-b]pyridine-3-carboxylic acid
OpenEye OEToolkits	1.6.1	2-azanyl-5-oxo-7-propan-2-yl-chromeno[2,3-b]pyridine-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=C(O)c1cc2C(=O)c3cc(ccc3Oc2nc1N)C(C)C
SMILES_CANONICAL	CACTVS	3.352	CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C(O)=O
SMILES	CACTVS	3.352	CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC(C)c1ccc2c(c1)C(=O)c3cc(c(nc3O2)N)C(=O)O
SMILES	OpenEye OEToolkits	1.7.0	CC(C)c1ccc2c(c1)C(=O)c3cc(c(nc3O2)N)C(=O)O
InChI	InChI	1.03	InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)
InChIKey	InChI	1.03	SGRYPYWGNKJSDL-UHFFFAOYSA-N

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