SEQ2FUN

BioLiP

PDB CCD ID: IGJ
Number of entries in BioLiP: 1
Chemical formula: C20 H20 F N7 O
InChI: InChI=1S/C20H20FN7O/c1-11-6-15-12(4-3-5-23-15)7-14(11)25-19-24-10-17-18(26-19)28(20(29)27(17)2)16-9-22-8-13(16)21/h3-7,10,13,16,22H,8-9H2,1-2H3,(H,24,25,26)/t13-,16-/m1/s1
InChIKey: VHGGSMHLKWIQAF-CZUORRHYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc2c(cccn2)cc1Nc3ncc4c(n3)N(C(=O)N4C)C5CNCC5F
OpenEye OEToolkits 2.0.7Cc1cc2c(cccn2)cc1Nc3ncc4c(n3)N(C(=O)N4C)[C@@H]5CNC[C@H]5F
CACTVS 3.385CN1C(=O)N([CH]2CNC[CH]2F)c3nc(Nc4cc5cccnc5cc4C)ncc13
CACTVS 3.385CN1C(=O)N([C@@H]2CNC[C@H]2F)c3nc(Nc4cc5cccnc5cc4C)ncc13
Name:9-[(3~{R},4~{R})-4-fluoranylpyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one
ChEMBL: CHEMBL5170489
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).