SEQ2FUN

BioLiP

PDB CCD ID: I24
Number of entries in BioLiP: 2
Chemical formula: C22 H28 F2 N6 O2
InChI: InChI=1S/C22H28F2N6O2/c1-2-3-11-32-22-27-20(25-7-8-29-9-12-31-13-10-29)19-21(28-22)30(15-26-19)14-16-17(23)5-4-6-18(16)24/h4-6,15H,2-3,7-14H2,1H3,(H,25,27,28)
InChIKey: UGZWPZWADDDTRN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCOc1nc(NCCN2CCOCC2)c3ncn(Cc4c(F)cccc4F)c3n1
OpenEye OEToolkits 1.5.0CCCCOc1nc(c2c(n1)n(cn2)Cc3c(cccc3F)F)NCCN4CCOCC4
ACDLabs 10.04Fc1cccc(F)c1Cn4cnc3c4nc(OCCCC)nc3NCCN2CCOCC2
Name:2-butoxy-9-(2,6-difluorobenzyl)-N-(2-morpholin-4-ylethyl)-9H-purin-6-amine
ChEMBL: CHEMBL515774
DrugBank: DB07937
ZINC: ZINC000040915626
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).