Chemical Components in the PDB

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GQF : Summary

Code

GQF

One-letter code

X

Molecule name

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

Formula

C19 H26 N4 O S

Formal charge

0

Molecular weight

358.501 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)c1c(C)[nH]c(c2csc(n2)N3CCNCC3)c1C4CCCC4
SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c([nH]1)c2csc(n2)N3CCNCC3)C4CCCC4)C(=O)C
Canonical SMILES CACTVS 3.385 CC(=O)c1c(C)[nH]c(c2csc(n2)N3CCNCC3)c1C4CCCC4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c([nH]1)c2csc(n2)N3CCNCC3)C4CCCC4)C(=O)C

IUPAC InChI

InChI=1S/C19H26N4OS/c1-12-16(13(2)24)17(14-5-3-4-6-14)18(21-12)15-11-25-19(22-15)23-9-7-20-8-10-23/h11,14,20-21H,3-10H2,1-2H3

IUPAC InChI key

HIQSGTMYVPXYRT-UHFFFAOYSA-N
GQF

wwPDB Information

Atom count

51 (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