SEQ2FUN

BioLiP

PDB CCD ID: A1JJA
Number of entries in BioLiP: 2
Chemical formula: C25 H35 N7 O
InChI: InChI=1S/C25H35N7O/c1-24(2)8-10-30(11-9-24)13-19-4-6-20(7-5-19)31-14-23(33)29-25(15-31)16-32(17-25)22-12-21(26-3)27-18-28-22/h4-7,12,18H,8-11,13-17H2,1-3H3,(H,29,33)(H,26,27,28)
InChIKey: UJYDWVTUEGVWPA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNc1cc(ncn1)N2CC3(CN(CC(=O)N3)c4ccc(CN5CCC(C)(C)CC5)cc4)C2
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)Cc2ccc(cc2)N3CC(=O)NC4(C3)CN(C4)c5cc(ncn5)NC)C
Name:8-[4-[(4,4-dimethylpiperidin-1-yl)methyl]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).