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Summary Geometry Related PDB entries

2RJ

Summary

Name:	2-(2,3-dimethylphenoxy)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidine
Formula:	C26 H26 F N5 O
Formal charge:	0
Formula weight:	443.516 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(2,3-dimethylphenoxy)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidine
OpenEye OEToolkits	1.7.6	2-(2,3-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-yl-imidazol-4-yl]pyrimidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc5ccc(c1ncn(c1c3nc(Oc2cccc(c2C)C)ncc3)C4CCNCC4)cc5
InChI	InChI	1.03	InChI=1S/C26H26FN5O/c1-17-4-3-5-23(18(17)2)33-26-29-15-12-22(31-26)25-24(19-6-8-20(27)9-7-19)30-16-32(25)21-10-13-28-14-11-21/h3-9,12,15-16,21,28H,10-11,13-14H2,1-2H3
InChIKey	InChI	1.03	YJNZNIAEANFDMJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cccc(Oc2nccc(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5)c1C
SMILES	CACTVS	3.385	Cc1cccc(Oc2nccc(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5)c1C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cccc(c1C)Oc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)F
SMILES	OpenEye OEToolkits	1.7.6	Cc1cccc(c1C)Oc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)F

222624

数据于2024-07-17公开中

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