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Summary Geometry Related PDB entries

5L4

Summary

Name:	3-amino-6-[4-(2-hydroxyethyl)phenyl]-N-[4-(morpholin-4-yl)pyridin-3-yl]pyrazine-2-carboxamide
Formula:	C22 H24 N6 O3
Formal charge:	0
Formula weight:	420.464 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-amino-6-[4-(2-hydroxyethyl)phenyl]-N-[4-(morpholin-4-yl)pyridin-3-yl]pyrazine-2-carboxamide
OpenEye OEToolkits	1.9.2	3-azanyl-6-[4-(2-hydroxyethyl)phenyl]-N-(4-morpholin-4-ylpyridin-3-yl)pyrazine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(ccc1CCO)c2cnc(c(n2)C(=O)Nc3cnccc3N4CCOCC4)N
InChI	InChI	1.03	InChI=1S/C22H24N6O3/c23-21-20(26-17(14-25-21)16-3-1-15(2-4-16)6-10-29)22(30)27-18-13-24-7-5-19(18)28-8-11-31-12-9-28/h1-5,7,13-14,29H,6,8-12H2,(H2,23,25)(H,27,30)
InChIKey	InChI	1.03	UEECNVFACUZGKV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ncc(nc1C(=O)Nc2cnccc2N3CCOCC3)c4ccc(CCO)cc4
SMILES	CACTVS	3.385	Nc1ncc(nc1C(=O)Nc2cnccc2N3CCOCC3)c4ccc(CCO)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(ccc1CCO)c2cnc(c(n2)C(=O)Nc3cnccc3N4CCOCC4)N
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1CCO)c2cnc(c(n2)C(=O)Nc3cnccc3N4CCOCC4)N

222415

数据于2024-07-10公开中

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