Chemical Components in the PDB

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UXM : Summary

Code

UXM

One-letter code

X

Molecule name

(2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]sulfanyl}-2-phenylacetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]sulfanyl}-2-phenylacetamide
OpenEye OEToolkits 2.0.7 (2~{R})-2-[6-(4-azanylpiperidin-1-yl)-3,5-dicyano-4-ethyl-pyridin-2-yl]sulfanyl-2-phenyl-ethanamide

Formula

C22 H24 N6 O S

Formal charge

0

Molecular weight

420.531 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C(c1ccccc1)Sc3c(c(CC)c(c(N2CCC(CC2)N)n3)C#N)C#N)(N)=O
SMILES CACTVS 3.385 CCc1c(C#N)c(S[CH](C(N)=O)c2ccccc2)nc(N3CCC(N)CC3)c1C#N
SMILES OpenEye OEToolkits 2.0.7 CCc1c(c(nc(c1C#N)SC(c2ccccc2)C(=O)N)N3CCC(CC3)N)C#N
Canonical SMILES CACTVS 3.385 CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N3CCC(N)CC3)c1C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1c(c(nc(c1C#N)S[C@H](c2ccccc2)C(=O)N)N3CCC(CC3)N)C#N

IUPAC InChI

InChI=1S/C22H24N6OS/c1-2-16-17(12-23)21(28-10-8-15(25)9-11-28)27-22(18(16)13-24)30-19(20(26)29)14-6-4-3-5-7-14/h3-7,15,19H,2,8-11,25H2,1H3,(H2,26,29)/t19-/m1/s1

IUPAC InChI key

KNKHRZYILDZLRE-LJQANCHMSA-N
UXM

wwPDB Information

Atom count

54 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-03

Last modified at

2021-07-02

Status

Released

Obsoleted

Not Assigned