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BioLiP

PDB CCD ID: 8WR
Number of entries in BioLiP: 1
Chemical formula: C26 H24 N4 O3
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-
InChIKey: UOGLYILRMWEYRW-NMGXZBPKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)c1nc[nH]c1\C=C2/NC(=O)C(/NC2=O)=C/c3cccc(c3)C(=O)c4ccccc4
CACTVS 3.385CC(C)(C)c1nc[nH]c1C=C2NC(=O)C(NC2=O)=Cc3cccc(c3)C(=O)c4ccccc4
OpenEye OEToolkits 2.0.6CC(C)(C)c1c([nH]cn1)/C=C\2/C(=O)N/C(=C\c3cccc(c3)C(=O)c4ccccc4)/C(=O)N2
OpenEye OEToolkits 2.0.6CC(C)(C)c1c([nH]cn1)C=C2C(=O)NC(=Cc3cccc(c3)C(=O)c4ccccc4)C(=O)N2
Name:(3Z,6Z)-3-[(4-tert-butyl-1H-imidazol-5-yl)methylidene]-6-[[3-(phenylcarbonyl)phenyl]methylidene]piperazine-2,5-dione
ChEMBL: CHEMBL2024561
ZINC: ZINC000102971546
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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