Chemical Components in the PDB

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GIZ : Summary

Code

GIZ

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C24 H37 N5 O S

Formal charge

0

Molecular weight

443.648 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCN1CCC(CC1)CN2CCN(CC2)c3scc(n3)c4[nH]c(C)c(C(C)=O)c4CC
SMILES OpenEye OEToolkits 2.0.7 CCc1c(c([nH]c1c2csc(n2)N3CCN(CC3)CC4CCN(CC4)CC)C)C(=O)C
Canonical SMILES CACTVS 3.385 CCN1CCC(CC1)CN2CCN(CC2)c3scc(n3)c4[nH]c(C)c(C(C)=O)c4CC
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1c(c([nH]c1c2csc(n2)N3CCN(CC3)CC4CCN(CC4)CC)C)C(=O)C

IUPAC InChI

InChI=1S/C24H37N5OS/c1-5-20-22(18(4)30)17(3)25-23(20)21-16-31-24(26-21)29-13-11-28(12-14-29)15-19-7-9-27(6-2)10-8-19/h16,19,25H,5-15H2,1-4H3

IUPAC InChI key

USUFEOMHJBVZED-UHFFFAOYSA-N
GIZ

wwPDB Information

Atom count

68 (31 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