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Summary Geometry Related PDB entries

4WE

Summary

Name:	4-({5-fluoro-4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)-N-[2-(piperidin-1-yl)ethyl]benzamide
Formula:	C25 H32 F N7 O
Formal charge:	0
Formula weight:	465.566 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-({5-fluoro-4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)-N-[2-(piperidin-1-yl)ethyl]benzamide
OpenEye OEToolkits	1.9.2	4-[[5-fluoranyl-4-(2-methyl-3-propan-2-yl-imidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)n1c(C)ncc1c4c(cnc(Nc3ccc(C(NCCN2CCCCC2)=O)cc3)n4)F
InChI	InChI	1.03	InChI=1S/C25H32FN7O/c1-17(2)33-18(3)28-16-22(33)23-21(26)15-29-25(31-23)30-20-9-7-19(8-10-20)24(34)27-11-14-32-12-5-4-6-13-32/h7-10,15-17H,4-6,11-14H2,1-3H3,(H,27,34)(H,29,30,31)
InChIKey	InChI	1.03	PGXDTVQNUCGXDO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)NCCN4CCCCC4)ncc2F
SMILES	CACTVS	3.385	CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)NCCN4CCCCC4)ncc2F
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1ncc(n1C(C)C)c2c(cnc(n2)Nc3ccc(cc3)C(=O)NCCN4CCCCC4)F
SMILES	OpenEye OEToolkits	1.9.2	Cc1ncc(n1C(C)C)c2c(cnc(n2)Nc3ccc(cc3)C(=O)NCCN4CCCCC4)F

222415

數據於2024-07-10公開中

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