Chemical Components in the PDB

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GJC : Summary

Code

GJC

One-letter code

X

Molecule name

2-[4-[[4-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]methyl]-1,2,3-triazol-1-yl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[4-[[4-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]methyl]-1,2,3-triazol-1-yl]ethanamide

Formula

C21 H28 N8 O2 S

Formal charge

0

Molecular weight

456.564 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCN(CC3)Cc4cn(CC(N)=O)nn4
SMILES OpenEye OEToolkits 2.0.7 CCc1c(c([nH]c1c2csc(n2)N3CCN(CC3)Cc4cn(nn4)CC(=O)N)C)C(=O)C
Canonical SMILES CACTVS 3.385 CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCN(CC3)Cc4cn(CC(N)=O)nn4
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1c(c([nH]c1c2csc(n2)N3CCN(CC3)Cc4cn(nn4)CC(=O)N)C)C(=O)C

IUPAC InChI

InChI=1S/C21H28N8O2S/c1-4-16-19(14(3)30)13(2)23-20(16)17-12-32-21(24-17)28-7-5-27(6-8-28)9-15-10-29(26-25-15)11-18(22)31/h10,12,23H,4-9,11H2,1-3H3,(H2,22,31)

IUPAC InChI key

JHPCBFLUKPVPEM-UHFFFAOYSA-N
GJC

wwPDB Information

Atom count

60 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-03

Last modified at

2022-09-23

Status

Released

Obsoleted

Not Assigned