Chemical Components in the PDB

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R70 : Summary

Code

R70

One-letter code

X

Molecule name

3-(2-methoxyphenyl)-4-[[4-(phenylcarbonyl)phenyl]amino]pyrrole-2,5-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-(2-methoxyphenyl)-4-[[4-(phenylcarbonyl)phenyl]amino]pyrrole-2,5-dione

Formula

C24 H18 N2 O4

Formal charge

0

Molecular weight

398.411 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccccc1C2=C(Nc3ccc(cc3)C(=O)c4ccccc4)C(=O)NC2=O
SMILES OpenEye OEToolkits 2.0.6 COc1ccccc1C2=C(C(=O)NC2=O)Nc3ccc(cc3)C(=O)c4ccccc4
Canonical SMILES CACTVS 3.385 COc1ccccc1C2=C(Nc3ccc(cc3)C(=O)c4ccccc4)C(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccccc1C2=C(C(=O)NC2=O)Nc3ccc(cc3)C(=O)c4ccccc4

IUPAC InChI

InChI=1S/C24H18N2O4/c1-30-19-10-6-5-9-18(19)20-21(24(29)26-23(20)28)25-17-13-11-16(12-14-17)22(27)15-7-3-2-4-8-15/h2-14H,1H3,(H2,25,26,28,29)

IUPAC InChI key

CXBAABOAUNPLDL-UHFFFAOYSA-N
R70

wwPDB Information

Atom count

48 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-17

Last modified at

2018-10-26

Status

Released

Obsoleted

Not Assigned