SEQ2FUN

BioLiP

PDB CCD ID: IX9
Number of entries in BioLiP: 4
Chemical formula: C21 H21 N7 O
InChI: InChI=1S/C21H21N7O/c1-15-5-4-6-16(13-15)29-20-18-19(24-14-23-18)25-21(26-20)28-11-9-27(10-12-28)17-7-2-3-8-22-17/h2-8,13-14H,9-12H2,1H3,(H,23,24,25,26)
InChIKey: SEEWMOFUXTUUQX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cccc(c1)Oc2c3c([nH]cn3)nc(n2)N4CCN(CC4)c5ccccn5
ACDLabs 12.01Cc1cc(ccc1)Oc1nc(nc2[NH]cnc12)N1CCN(CC1)c1ccccn1
CACTVS 3.385Cc1cccc(Oc2nc(nc3[nH]cnc23)N4CCN(CC4)c5ccccn5)c1
Name:6-(3-methylphenoxy)-2-[4-(pyridin-2-yl)piperazin-1-yl]-9H-purine
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).