SEQ2FUN

BioLiP

PDB CCD ID: A1BBL
Number of entries in BioLiP: 1
Chemical formula: C12 H16 N4 O2
InChI: InChI=1S/C12H16N4O2/c17-12(2-5-18-6-3-12)7-14-11-9-1-4-13-10(9)15-8-16-11/h1,4,8,17H,2-3,5-7H2,(H2,13,14,15,16)
InChIKey: MPWBIUQYRNFWMN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC1(CCOCC1)CNc2ncnc3[nH]ccc23
ACDLabs 14.52OC1(CNc2ncnc3[NH]ccc32)CCOCC1
OpenEye OEToolkits 3.1.0.0c1c[nH]c2c1c(ncn2)NCC3(CCOCC3)O
Name:4-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-4-ol
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).