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Summary Geometry Related PDB entries

F8P

Summary

Name:	2-amino-7-(4,4-difluorocyclohexyl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid
Synonyms:	7-(4,4-difluorocyclohexyl) Analog of Amlexanox
Formula:	C19 H16 F2 N2 O4
Formal charge:	0
Formula weight:	374.338 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-amino-7-(4,4-difluorocyclohexyl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid
OpenEye OEToolkits	2.0.6	2-azanyl-7-[4,4-bis(fluoranyl)cyclohexyl]-5-oxidanylidene-chromeno[2,3-b]pyridine-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4(c(cc3c(Oc2ccc(C1CCC(F)(CC1)F)cc2C3=O)n4)C(O)=O)N
InChI	InChI	1.03	InChI=1S/C19H16F2N2O4/c20-19(21)5-3-9(4-6-19)10-1-2-14-11(7-10)15(24)12-8-13(18(25)26)16(22)23-17(12)27-14/h1-2,7-9H,3-6H2,(H2,22,23)(H,25,26)
InChIKey	InChI	1.03	YBTHXDAXRWKGKS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc2Oc3ccc(cc3C(=O)c2cc1C(O)=O)C4CCC(F)(F)CC4
SMILES	CACTVS	3.385	Nc1nc2Oc3ccc(cc3C(=O)c2cc1C(O)=O)C4CCC(F)(F)CC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc2c(cc1C3CCC(CC3)(F)F)C(=O)c4cc(c(nc4O2)N)C(=O)O
SMILES	OpenEye OEToolkits	2.0.6	c1cc2c(cc1C3CCC(CC3)(F)F)C(=O)c4cc(c(nc4O2)N)C(=O)O

227344

数据于2024-11-13公开中

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