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Summary Geometry Related PDB entries

A3Y

Summary

Name:	6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
Formula:	C19 H26 F3 N5 O2
Formal charge:	0
Formula weight:	413.437 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
OpenEye OEToolkits	2.0.6	6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(3~{S})-3-(hydroxymethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N3(CCN(c2cc(C(F)(F)F)c(c(N1CC(CCC1)CO)n2)C#N)CC3)CCO
InChI	InChI	1.03	InChI=1S/C19H26F3N5O2/c20-19(21,22)16-10-17(26-6-4-25(5-7-26)8-9-28)24-18(15(16)11-23)27-3-1-2-14(12-27)13-29/h10,14,28-29H,1-9,12-13H2/t14-/m0/s1
InChIKey	InChI	1.03	XNJVLRJGPUMHDH-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	OCCN1CCN(CC1)c2cc(c(C#N)c(n2)N3CCC[C@H](CO)C3)C(F)(F)F
SMILES	CACTVS	3.385	OCCN1CCN(CC1)c2cc(c(C#N)c(n2)N3CCC[CH](CO)C3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1c(c(c(nc1N2CCN(CC2)CCO)N3CCC[C@@H](C3)CO)C#N)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.6	c1c(c(c(nc1N2CCN(CC2)CCO)N3CCCC(C3)CO)C#N)C(F)(F)F

226707

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