Chemical Components in the PDB

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SQ4 : Summary

Code

SQ4

One-letter code

X

Molecule name

1-(4-aminophenyl)pyrrole-2,5-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-(4-aminophenyl)pyrrole-2,5-dione

Formula

C10 H8 N2 O2

Formal charge

0

Molecular weight

188.183 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ccc(cc1)N2C(=O)C=CC2=O
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1N)N2C(=O)C=CC2=O
Canonical SMILES CACTVS 3.385 Nc1ccc(cc1)N2C(=O)C=CC2=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1N)N2C(=O)C=CC2=O

IUPAC InChI

InChI=1S/C10H8N2O2/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(12)14/h1-6H,11H2

IUPAC InChI key

XOPCHXSYQHXLHJ-UHFFFAOYSA-N
SQ4

wwPDB Information

Atom count

22 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-11

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned