Chemical Components in the PDB

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G2U : Summary

Code

G2U

One-letter code

X

Molecule name

3-[[4-(4-ethanoyl-3,5-dimethyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]imidazolidine-2,4-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[[4-(4-ethanoyl-3,5-dimethyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]imidazolidine-2,4-dione

Formula

C15 H16 N4 O3 S

Formal charge

0

Molecular weight

332.378 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)c1c(C)[nH]c(c1C)c2csc(CN3C(=O)CNC3=O)n2
SMILES OpenEye OEToolkits 2.0.7 Cc1c(c([nH]c1c2csc(n2)CN3C(=O)CNC3=O)C)C(=O)C
Canonical SMILES CACTVS 3.385 CC(=O)c1c(C)[nH]c(c1C)c2csc(CN3C(=O)CNC3=O)n2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(c([nH]c1c2csc(n2)CN3C(=O)CNC3=O)C)C(=O)C

IUPAC InChI

InChI=1S/C15H16N4O3S/c1-7-13(9(3)20)8(2)17-14(7)10-6-23-11(18-10)5-19-12(21)4-16-15(19)22/h6,17H,4-5H2,1-3H3,(H,16,22)

IUPAC InChI key

XGIZTMPAAINKGM-UHFFFAOYSA-N
G2U

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-26

Last modified at

2022-09-23

Status

Released

Obsoleted

Not Assigned