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87U : Summary

Code

87U

One-letter code

X

Molecule name

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

Formula

C26 H23 F N4 O3

Formal charge

0

Molecular weight

458.484 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(C)c1nc[nH]c1C=C2NC(=O)C(NC2=O)=Cc3cccc(c3)C(=O)c4ccc(F)cc4
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)c1c([nH]cn1)C=C2C(=O)NC(=Cc3cccc(c3)C(=O)c4ccc(cc4)F)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)c4ccc(F)cc4
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)c4ccc(cc4)F)/C(=O)N2

IUPAC InChI

InChI=1S/C26H23FN4O3/c1-26(2,3)23-19(28-14-29-23)13-21-25(34)30-20(24(33)31-21)12-15-5-4-6-17(11-15)22(32)16-7-9-18(27)10-8-16/h4-14H,1-3H3,(H,28,29)(H,30,34)(H,31,33)/b20-12-,21-13-

IUPAC InChI key

PPBYGOIXJTYVGU-FDYZEBBJSA-N
87U

wwPDB Information

Atom count

57 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-15

Last modified at

2017-10-13

Status

Released

Obsoleted

Not Assigned