SEQ2FUN

BioLiP

PDB CCD ID: ER8
Number of entries in BioLiP: 1
Chemical formula: C23 H28 Cl N5 O3
InChI: InChI=1S/C23H28ClN5O3/c1-23(2,3)28-19(30)13-29-12-15-5-4-14(10-17(15)21(29)31)20-18(24)11-25-22(27-20)26-16-6-8-32-9-7-16/h4-5,10-11,16H,6-9,12-13H2,1-3H3,(H,28,30)(H,25,26,27)
InChIKey: ZREYQWDDINYDOY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)NC(=O)CN1Cc2ccc(cc2C1=O)c3c(cnc(n3)NC4CCOCC4)Cl
CACTVS 3.385CC(C)(C)NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl
Name:~{N}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]ethanamide
ChEMBL: CHEMBL4215376
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).