SEQ2FUN

BioLiP

PDB CCD ID: A1BBQ
Number of entries in BioLiP: 1
Chemical formula: C13 H18 N4 O2
InChI: InChI=1S/C13H18N4O2/c1-17(8-13(18)3-6-19-7-4-13)12-10-2-5-14-11(10)15-9-16-12/h2,5,9,18H,3-4,6-8H2,1H3,(H,14,15,16)
InChIKey: OWSMWSCWTSFDHR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52OC1(CN(C)c2ncnc3[NH]ccc32)CCOCC1
CACTVS 3.385CN(CC1(O)CCOCC1)c2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0CN(CC1(CCOCC1)O)c2c3cc[nH]c3ncn2
Name:4-{[methyl(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).