English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

JQY

Summary

Name:	N-(3,4-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
Formula:	C26 H27 F N6
Formal charge:	0
Formula weight:	442.531 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3,4-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
OpenEye OEToolkits	2.0.6	~{N}-(3,4-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-yl-imidazol-4-yl]pyrimidin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4(c3c(c1ccc(F)cc1)ncn3C2CCNCC2)ccnc(n4)Nc5ccc(c(C)c5)C
InChI	InChI	1.03	InChI=1S/C26H27FN6/c1-17-3-8-21(15-18(17)2)31-26-29-14-11-23(32-26)25-24(19-4-6-20(27)7-5-19)30-16-33(25)22-9-12-28-13-10-22/h3-8,11,14-16,22,28H,9-10,12-13H2,1-2H3,(H,29,31,32)
InChIKey	InChI	1.03	OGDBBVMMKPWVLG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(Nc2nccc(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5)cc1C
SMILES	CACTVS	3.385	Cc1ccc(Nc2nccc(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5)cc1C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1C)Nc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)F
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1C)Nc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)F

222624

数据于2024-07-17公开中

PDB statistics

PDBj update info

Contact PDBj

numon