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Summary Geometry Related PDB entries

4P4

Summary

Name:	8-amino-N-[1-(cyclopropylcarbonyl)azetidin-3-yl]-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide
Synonyms:	GNE-495
Formula:	C22 H20 F N5 O2
Formal charge:	0
Formula weight:	405.425 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	8-amino-N-[1-(cyclopropylcarbonyl)azetidin-3-yl]-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide
OpenEye OEToolkits	1.9.2	8-azanyl-N-(1-cyclopropylcarbonylazetidin-3-yl)-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(F)cccc1c5nc2c(c(cnc2N)C(NC4CN(C(=O)C3CC3)C4)=O)cc5
InChI	InChI	1.03	InChI=1S/C22H20FN5O2/c23-14-3-1-2-13(8-14)18-7-6-16-17(9-25-20(24)19(16)27-18)21(29)26-15-10-28(11-15)22(30)12-4-5-12/h1-3,6-9,12,15H,4-5,10-11H2,(H2,24,25)(H,26,29)
InChIKey	InChI	1.03	FYXCIBJXJYBWPX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ncc(C(=O)NC2CN(C2)C(=O)C3CC3)c4ccc(nc14)c5cccc(F)c5
SMILES	CACTVS	3.385	Nc1ncc(C(=O)NC2CN(C2)C(=O)C3CC3)c4ccc(nc14)c5cccc(F)c5
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)F)c2ccc3c(cnc(c3n2)N)C(=O)NC4CN(C4)C(=O)C5CC5
SMILES	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)F)c2ccc3c(cnc(c3n2)N)C(=O)NC4CN(C4)C(=O)C5CC5

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数据于2024-07-17公开中

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