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Summary Geometry Related PDB entries

2NK

Summary

Name:	2,6-difluoro-4-{4-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-3-yl}phenol
Formula:	C22 H21 F2 N3 O
Formal charge:	0
Formula weight:	381.418 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2,6-difluoro-4-{4-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-3-yl}phenol
OpenEye OEToolkits	1.7.6	2,6-bis(fluoranyl)-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-3-yl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cc(cc(F)c1O)c2cnccc2c3ccc(cc3)N4CCN(C)CC4
InChI	InChI	1.03	InChI=1S/C22H21F2N3O/c1-26-8-10-27(11-9-26)17-4-2-15(3-5-17)18-6-7-25-14-19(18)16-12-20(23)22(28)21(24)13-16/h2-7,12-14,28H,8-11H2,1H3
InChIKey	InChI	1.03	IKUFKDGKRLMXEX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)c2ccc(cc2)c3ccncc3c4cc(F)c(O)c(F)c4
SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc(cc2)c3ccncc3c4cc(F)c(O)c(F)c4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CN1CCN(CC1)c2ccc(cc2)c3ccncc3c4cc(c(c(c4)F)O)F
SMILES	OpenEye OEToolkits	1.7.6	CN1CCN(CC1)c2ccc(cc2)c3ccncc3c4cc(c(c(c4)F)O)F

223532

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