Chemical Components in the PDB

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VYG : Summary

Code

VYG

One-letter code

X

Molecule name

6-ethyl-5-[3-({3-[4-(trifluoromethyl)piperidin-1-yl]pyridin-2-yl}oxy)propoxy]pyrimidine-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-ethyl-5-[3-({3-[4-(trifluoromethyl)piperidin-1-yl]pyridin-2-yl}oxy)propoxy]pyrimidine-2,4-diamine
OpenEye OEToolkits 2.0.7 6-ethyl-5-[3-[3-[4-(trifluoromethyl)piperidin-1-yl]pyridin-2-yl]oxypropoxy]pyrimidine-2,4-diamine

Formula

C20 H27 F3 N6 O2

Formal charge

0

Molecular weight

440.463 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C)c1c(c(nc(n1)N)N)OCCCOc2c(cccn2)N3CCC(C(F)(F)F)CC3
SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1OCCCOc2ncccc2N3CCC(CC3)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 CCc1c(c(nc(n1)N)N)OCCCOc2c(cccn2)N3CCC(CC3)C(F)(F)F
Canonical SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1OCCCOc2ncccc2N3CCC(CC3)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1c(c(nc(n1)N)N)OCCCOc2c(cccn2)N3CCC(CC3)C(F)(F)F

IUPAC InChI

InChI=1S/C20H27F3N6O2/c1-2-14-16(17(24)28-19(25)27-14)30-11-4-12-31-18-15(5-3-8-26-18)29-9-6-13(7-10-29)20(21,22)23/h3,5,8,13H,2,4,6-7,9-12H2,1H3,(H4,24,25,27,28)

IUPAC InChI key

KHPDUBAKUFVHPS-UHFFFAOYSA-N
VYG

wwPDB Information

Atom count

58 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-21

Last modified at

2021-03-12

Status

Released

Obsoleted

Not Assigned