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Summary Geometry Related PDB entries

UTH

Summary

Name:	4-((2-(TERT-BUTYL)PHENYL)AMINO)-7-(3,5-dimethylisoxazol-4-yl)-1,8-naphthyridine-3-carboxylic acid
Formula:	C24 H24 N4 O3
Formal charge:	0
Formula weight:	416.472 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1,8-naphthyridine-3-carboxylic acid
OpenEye OEToolkits	1.9.2	4-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1,8-naphthyridine-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c4c(Nc1ccccc1C(C)(C)C)c3c(nc(c2c(onc2C)C)cc3)nc4
InChI	InChI	1.03	InChI=1S/C24H24N4O3/c1-13-20(14(2)31-28-13)19-11-10-15-21(16(23(29)30)12-25-22(15)27-19)26-18-9-7-6-8-17(18)24(3,4)5/h6-12H,1-5H3,(H,29,30)(H,25,26,27)
InChIKey	InChI	1.03	PTXRSHPWCLHNBN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1onc(C)c1c2ccc3c(Nc4ccccc4C(C)(C)C)c(cnc3n2)C(O)=O
SMILES	CACTVS	3.385	Cc1onc(C)c1c2ccc3c(Nc4ccccc4C(C)(C)C)c(cnc3n2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c(c(on1)C)c2ccc3c(c(cnc3n2)C(=O)O)Nc4ccccc4C(C)(C)C
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(c(on1)C)c2ccc3c(c(cnc3n2)C(=O)O)Nc4ccccc4C(C)(C)C

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