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Summary Geometry Related PDB entries

JQP

Summary

Name:	N-(3,5-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-(3,5-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
OpenEye OEToolkits	2.0.6	~{N}-(3,5-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	c2(nc(Nc1cc(C)cc(C)c1)ncc2)c5c(c3ccc(F)cc3)ncn5C4CCNCC4
InChI	InChI	1.03	InChI=1S/C26H27FN6/c1-17-13-18(2)15-21(14-17)31-26-29-12-9-23(32-26)25-24(19-3-5-20(27)6-4-19)30-16-33(25)22-7-10-28-11-8-22/h3-6,9,12-16,22,28H,7-8,10-11H2,1-2H3,(H,29,31,32)
InChIKey	InChI	1.03	DGOVBHLIYNOJOQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(C)cc(Nc2nccc(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5)c1
SMILES	CACTVS	3.385	Cc1cc(C)cc(Nc2nccc(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(cc(c1)Nc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)F)C
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(cc(c1)Nc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)F)C

222624

건을2024-07-17부터공개중

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