SEQ2FUN

BioLiP

PDB CCD ID: A1A9T
Number of entries in BioLiP: 2
Chemical formula: C11 H14 N4 O
InChI: InChI=1S/C11H14N4O/c16-6-11(3-1-4-11)15-10-8-2-5-12-9(8)13-7-14-10/h2,5,7,16H,1,3-4,6H2,(H2,12,13,14,15)
InChIKey: VIJTZDMICNLQTB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OCC1(CCC1)Nc2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0c1c[nH]c2c1c(ncn2)NC3(CCC3)CO
ACDLabs 14.52OCC1(CCC1)Nc1ncnc2[NH]ccc21
Name:{1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}methanol
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).