Chemical Components in the PDB

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JE1 : Summary

Code

JE1

One-letter code

X

Molecule name

2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-{[2-(trifluoromethyl)pyridin-3-yl]sulfanyl}pyrimidin-4(3H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-{[2-(trifluoromethyl)pyridin-3-yl]sulfanyl}pyrimidin-4(3H)-one
OpenEye OEToolkits 2.0.6 2-[4-(aminomethyl)-4-methyl-piperidin-1-yl]-5-[2-(trifluoromethyl)pyridin-3-yl]sulfanyl-1~{H}-pyrimidin-6-one

Formula

C17 H20 F3 N5 O S

Formal charge

0

Molecular weight

399.434 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2(C(Sc1c(C(F)(F)F)nccc1)=CN=C(N2)N3CCC(CN)(C)CC3)=O
SMILES CACTVS 3.385 CC1(CN)CCN(CC1)C2=NC=C(Sc3cccnc3C(F)(F)F)C(=O)N2
SMILES OpenEye OEToolkits 2.0.6 CC1(CCN(CC1)C2=NC=C(C(=O)N2)Sc3cccnc3C(F)(F)F)CN
Canonical SMILES CACTVS 3.385 CC1(CN)CCN(CC1)C2=NC=C(Sc3cccnc3C(F)(F)F)C(=O)N2
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1(CCN(CC1)C2=NC=C(C(=O)N2)Sc3cccnc3C(F)(F)F)CN

IUPAC InChI

InChI=1S/C17H20F3N5OS/c1-16(10-21)4-7-25(8-5-16)15-23-9-12(14(26)24-15)27-11-3-2-6-22-13(11)17(18,19)20/h2-3,6,9H,4-5,7-8,10,21H2,1H3,(H,23,24,26)

IUPAC InChI key

OWJVXNYVTUXGIY-UHFFFAOYSA-N
JE1

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-05

Last modified at

2019-02-08

Status

Released

Obsoleted

Not Assigned