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Summary Geometry Related PDB entries

PFO

Summary

Name:	4-{4-(4-fluorophenyl)-1-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]-1H-imidazol-5-yl}pyrimidin-2-amine
Formula:	C22 H22 F N7 O
Formal charge:	0
Formula weight:	419.455 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{4-(4-fluorophenyl)-1-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]-1H-imidazol-5-yl}pyrimidin-2-amine
OpenEye OEToolkits	1.9.2	4-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]pyrimidin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(cc1)c3ncn(c3c2nc(ncc2)N)C5CCN(Cc4nocc4)CC5
InChI	InChI	1.03	InChI=1S/C22H22FN7O/c23-16-3-1-15(2-4-16)20-21(19-5-9-25-22(24)27-19)30(14-26-20)18-6-10-29(11-7-18)13-17-8-12-31-28-17/h1-5,8-9,12,14,18H,6-7,10-11,13H2,(H2,24,25,27)
InChIKey	InChI	1.03	XPWHRQHBPRSUAW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nccc(n1)c2n(cnc2c3ccc(F)cc3)C4CCN(CC4)Cc5ccon5
SMILES	CACTVS	3.385	Nc1nccc(n1)c2n(cnc2c3ccc(F)cc3)C4CCN(CC4)Cc5ccon5
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(ccc1c2c(n(cn2)C3CCN(CC3)Cc4ccon4)c5ccnc(n5)N)F
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1c2c(n(cn2)C3CCN(CC3)Cc4ccon4)c5ccnc(n5)N)F

248636

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