Chemical Components in the PDB

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A3Y : Summary

Code

A3Y

One-letter code

X

Molecule name

6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile

Systematic names

ProgramVersionName
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

Formula

C19 H26 F3 N5 O2

Formal charge

0

Molecular weight

413.437 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N3(CCN(c2cc(C(F)(F)F)c(c(N1CC(CCC1)CO)n2)C#N)CC3)CCO
SMILES CACTVS 3.385 OCCN1CCN(CC1)c2cc(c(C#N)c(n2)N3CCC[CH](CO)C3)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
Canonical SMILES CACTVS 3.385 OCCN1CCN(CC1)c2cc(c(C#N)c(n2)N3CCC[C@H](CO)C3)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 c1c(c(c(nc1N2CCN(CC2)CCO)N3CCC[C@@H](C3)CO)C#N)C(F)(F)F

IUPAC InChI

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

IUPAC InChI key

XNJVLRJGPUMHDH-AWEZNQCLSA-N
A3Y

wwPDB Information

Atom count

55 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-05

Last modified at

2017-09-08

Status

Released

Obsoleted

Not Assigned