Chemical Components in the PDB

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GKI : Summary

Code

GKI

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C19 H28 N4 O S

Formal charge

0

Molecular weight

360.517 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNCC3
SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c([nH]1)c2csc(n2)N3CCNCC3)CCC(C)C)C(=O)C
Canonical SMILES CACTVS 3.385 CC(C)CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNCC3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c([nH]1)c2csc(n2)N3CCNCC3)CCC(C)C)C(=O)C

IUPAC InChI

InChI=1S/C19H28N4OS/c1-12(2)5-6-15-17(14(4)24)13(3)21-18(15)16-11-25-19(22-16)23-9-7-20-8-10-23/h11-12,20-21H,5-10H2,1-4H3

IUPAC InChI key

FEVXGFVVUGZYTO-UHFFFAOYSA-N
GKI

wwPDB Information

Atom count

53 (25 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