SEQ2FUN

BioLiP

PDB CCD ID: A1JJH
Number of entries in BioLiP: 1
Chemical formula: C25 H35 N7 O2
InChI: InChI=1S/C25H35N7O2/c1-24(2)6-8-30(9-7-24)12-18-4-5-19(20(33)10-18)31-13-23(34)29-25(14-31)15-32(16-25)22-11-21(26-3)27-17-28-22/h4-5,10-11,17,33H,6-9,12-16H2,1-3H3,(H,29,34)(H,26,27,28)
InChIKey: UPJFRQDGSCJBKW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)Cc2ccc(c(c2)O)N3CC(=O)NC4(C3)CN(C4)c5cc(ncn5)NC)C
CACTVS 3.385CNc1cc(ncn1)N2CC3(CN(CC(=O)N3)c4ccc(CN5CCC(C)(C)CC5)cc4O)C2
Name:8-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-oxidanyl-phenyl]-2-[6-(methylamino)pyrimidin-4-yl]-2,5,8-triazaspiro[3.5]nonan-6-one
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).