Chemical Components in the PDB

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8WR : Summary

Code

8WR

One-letter code

X

Molecule name

(3Z,6Z)-3-[(4-tert-butyl-1H-imidazol-5-yl)methylidene]-6-[[3-(phenylcarbonyl)phenyl]methylidene]piperazine-2,5-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (3~{Z},6~{Z})-3-[(4-~{tert}-butyl-1~{H}-imidazol-5-yl)methylidene]-6-[[3-(phenylcarbonyl)phenyl]methylidene]piperazine-2,5-dione

Formula

C26 H24 N4 O3

Formal charge

0

Molecular weight

440.494 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(C)c1nc[nH]c1C=C2NC(=O)C(NC2=O)=Cc3cccc(c3)C(=O)c4ccccc4
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)c1c([nH]cn1)C=C2C(=O)NC(=Cc3cccc(c3)C(=O)c4ccccc4)C(=O)N2
Canonical SMILES CACTVS 3.385 CC(C)(C)c1nc[nH]c1\C=C2/NC(=O)C(/NC2=O)=C/c3cccc(c3)C(=O)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)c1c([nH]cn1)/C=C\2/C(=O)N/C(=C\c3cccc(c3)C(=O)c4ccccc4)/C(=O)N2

IUPAC InChI

InChI=1S/C26H24N4O3/c1-26(2,3)23-19(27-15-28-23)14-21-25(33)29-20(24(32)30-21)13-16-8-7-11-18(12-16)22(31)17-9-5-4-6-10-17/h4-15H,1-3H3,(H,27,28)(H,29,33)(H,30,32)/b20-13-,21-14-

IUPAC InChI key

UOGLYILRMWEYRW-NMGXZBPKSA-N
8WR

wwPDB Information

Atom count

57 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-19

Last modified at

2017-11-10

Status

Released

Obsoleted

Not Assigned