SEQ2FUN

BioLiP

PDB CCD ID: A1A6V
Number of entries in BioLiP: 2
Chemical formula: C12 H16 N4 O
InChI: InChI=1S/C12H16N4O/c1-8-5-13-10-9(8)11(16-7-15-10)14-6-12(17)3-2-4-12/h5,7,17H,2-4,6H2,1H3,(H2,13,14,15,16)
InChIKey: ZJGMHPJVVVHOPX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52OC1(CCC1)CNc1ncnc2[NH]cc(C)c21
OpenEye OEToolkits 3.1.0.0Cc1c[nH]c2c1c(ncn2)NCC3(CCC3)O
CACTVS 3.385Cc1c[nH]c2ncnc(NCC3(O)CCC3)c12
Name:1-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclobutan-1-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).