SEQ2FUN

BioLiP

PDB CCD ID: A1JFB
Number of entries in BioLiP: 1
Chemical formula: C30 H40 N4 O3
InChI: InChI=1S/C30H40N4O3/c31-26-25(27(35)33-28-7-10-29(36,11-8-28)12-9-28)15-21(17-32-26)20-1-3-22(4-2-20)30-16-23(30)18-34(19-30)24-5-13-37-14-6-24/h1,4,15,17,23-24,36H,2-3,5-14,16,18-19H2,(H2,31,32)(H,33,35)/t23-,28-,29+,30+/m1/s1
InChIKey: FZBUJPGOPVXCQM-HYPLZALKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(cnc(c1C(=O)NC23CCC(CC2)(CC3)O)N)C4=CCC(=CC4)C56CC5CN(C6)C7CCOCC7
CACTVS 3.385Nc1ncc(cc1C(=O)NC23CCC(O)(CC2)CC3)C4=CCC(=CC4)[C]56C[CH]5CN(C6)C7CCOCC7
OpenEye OEToolkits 2.0.7c1c(cnc(c1C(=O)NC23CCC(CC2)(CC3)O)N)C4=CCC(=CC4)[C@@]56C[C@@H]5CN(C6)C7CCOCC7
CACTVS 3.385Nc1ncc(cc1C(=O)NC23CCC(O)(CC2)CC3)C4=CCC(=CC4)[C@@]56C[C@@H]5CN(C6)C7CCOCC7
Name:Zilurgisertib;
2-azanyl-5-[4-[(1~{R},5~{S})-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclohexa-1,4-dien-1-yl]-~{N}-(4-oxidanyl-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).