Chemical Components in the PDB

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WKC : Summary

Code

WKC

One-letter code

X

Molecule name

5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-[4-(piperidin-4-yl)anilino]pyrazine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-[4-(piperidin-4-yl)anilino]pyrazine-2-carboxamide
OpenEye OEToolkits 2.0.7 5-[(3~{R})-3-(3-methyl-2-oxidanylidene-imidazolidin-1-yl)piperidin-1-yl]-3-[(4-piperidin-4-ylphenyl)amino]pyrazine-2-carboxamide

Formula

C25 H34 N8 O2

Formal charge

0

Molecular weight

478.59 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(=O)c1ncc(nc1Nc1ccc(cc1)C1CCNCC1)N1CCCC(C1)N1CCN(C)C1=O
SMILES CACTVS 3.385 CN1CCN([CH]2CCCN(C2)c3cnc(C(N)=O)c(Nc4ccc(cc4)C5CCNCC5)n3)C1=O
SMILES OpenEye OEToolkits 2.0.7 CN1CCN(C1=O)C2CCCN(C2)c3cnc(c(n3)Nc4ccc(cc4)C5CCNCC5)C(=O)N
Canonical SMILES CACTVS 3.385 CN1CCN([C@@H]2CCCN(C2)c3cnc(C(N)=O)c(Nc4ccc(cc4)C5CCNCC5)n3)C1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1CCN(C1=O)[C@@H]2CCCN(C2)c3cnc(c(n3)Nc4ccc(cc4)C5CCNCC5)C(=O)N

IUPAC InChI

InChI=1S/C25H34N8O2/c1-31-13-14-33(25(31)35)20-3-2-12-32(16-20)21-15-28-22(23(26)34)24(30-21)29-19-6-4-17(5-7-19)18-8-10-27-11-9-18/h4-7,15,18,20,27H,2-3,8-14,16H2,1H3,(H2,26,34)(H,29,30)/t20-/m1/s1

IUPAC InChI key

JCGXVYWABUYORV-HXUWFJFHSA-N
WKC

wwPDB Information

Atom count

69 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-19

Last modified at

2023-02-10

Status

Released

Obsoleted

Not Assigned