SEQ2FUN

BioLiP

PDB CCD ID: VSF
Number of entries in BioLiP: 2
Chemical formula: C23 H22 N4 O2
InChI: InChI=1S/C23H22N4O2/c24-22-21-20(14-27(23(21)26-15-25-22)17-10-12-28-13-11-17)16-6-8-19(9-7-16)29-18-4-2-1-3-5-18/h1-9,14-15,17H,10-13H2,(H2,24,25,26)
InChIKey: BCWVVERKADMJGG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)Oc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCOCC5
ACDLabs 12.01O(c1ccccc1)c5ccc(c2cn(c3ncnc(N)c23)C4CCOCC4)cc5
CACTVS 3.370Nc1ncnc2n(cc(c3ccc(Oc4ccccc4)cc3)c12)C5CCOCC5
Name:5-(4-phenoxyphenyl)-7-(tetrahydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
ChEMBL: CHEMBL296103
ZINC: ZINC000008582026
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).