Chemical Components in the PDB

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GUQ : Summary

Code

GUQ

One-letter code

X

Molecule name

3-(1,3-benzothiazol-2-ylamino)-4-(2-methoxyphenyl)pyrrole-2,5-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-(1,3-benzothiazol-2-ylamino)-4-(2-methoxyphenyl)pyrrole-2,5-dione

Formula

C18 H13 N3 O3 S

Formal charge

0

Molecular weight

351.379 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccccc1C2=C(Nc3sc4ccccc4n3)C(=O)NC2=O
SMILES OpenEye OEToolkits 2.0.6 COc1ccccc1C2=C(C(=O)NC2=O)Nc3nc4ccccc4s3
Canonical SMILES CACTVS 3.385 COc1ccccc1C2=C(Nc3sc4ccccc4n3)C(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccccc1C2=C(C(=O)NC2=O)Nc3nc4ccccc4s3

IUPAC InChI

InChI=1S/C18H13N3O3S/c1-24-12-8-4-2-6-10(12)14-15(17(23)21-16(14)22)20-18-19-11-7-3-5-9-13(11)25-18/h2-9H,1H3,(H2,19,20,21,22,23)

IUPAC InChI key

DKODQPUAYQCESR-UHFFFAOYSA-N
GUQ

wwPDB Information

Atom count

38 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-10

Last modified at

2018-10-12

Status

Released

Obsoleted

Not Assigned