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Summary Geometry Related PDB entries

2RQ

Summary

Name:	4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-2-(2-methoxyphenoxy)pyrimidine
Formula:	C25 H24 F N5 O2
Formal charge:	0
Formula weight:	445.489 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc5ccc(c1ncn(c1c3nc(Oc2ccccc2OC)ncc3)C4CCNCC4)cc5
InChI	InChI	1.03	InChI=1S/C25H24FN5O2/c1-32-21-4-2-3-5-22(21)33-25-28-15-12-20(30-25)24-23(17-6-8-18(26)9-7-17)29-16-31(24)19-10-13-27-14-11-19/h2-9,12,15-16,19,27H,10-11,13-14H2,1H3
InChIKey	InChI	1.03	RGWJYCCSHANDCO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccccc1Oc2nccc(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5
SMILES	CACTVS	3.385	COc1ccccc1Oc2nccc(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1ccccc1Oc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)F
SMILES	OpenEye OEToolkits	1.7.6	COc1ccccc1Oc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)F

226262

數據於2024-10-16公開中

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