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BioLiP

PDB CCD ID: PN6
Number of entries in BioLiP: 6
Chemical formula: C19 H20 N4 O2
InChI: InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10-
InChIKey: UNRCMCRRFYFGFX-TYPNBTCFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)c1[nH]cnc1C=C2NC(=O)C(NC2=O)=Cc3ccccc3
ACDLabs 12.01[C@H](c1ncnc1C(C)(C)C)=C2NC(=O)C(NC2=O)=[C@H]c3ccccc3
OpenEye OEToolkits 1.9.2CC(C)(C)c1c(nc[nH]1)/C=C\2/C(=O)N/C(=C\c3ccccc3)/C(=O)N2
OpenEye OEToolkits 1.9.2CC(C)(C)c1c(nc[nH]1)C=C2C(=O)NC(=Cc3ccccc3)C(=O)N2
CACTVS 3.385CC(C)(C)c1[nH]cnc1/C=C/2NC(=O)C(/NC/2=O)=C/c3ccccc3
Name:(3Z,6Z)-3-benzylidene-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione;
Plinabulin
ChEMBL: CHEMBL1096380
DrugBank: DB05992
ZINC: ZINC000003819466
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).
  • 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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