SEQ2FUN

BioLiP

PDB CCD ID: A1BAT
Number of entries in BioLiP: 2
Chemical formula: C13 H18 N4 O
InChI: InChI=1S/C13H18N4O/c1-9-6-14-11-10(9)12(17-8-16-11)15-7-13(18)4-2-3-5-13/h6,8,18H,2-5,7H2,1H3,(H2,14,15,16,17)
InChIKey: IDMIYQFXNXRFAV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1c[nH]c2c1c(ncn2)NCC3(CCCC3)O
ACDLabs 14.52OC1(CCCC1)CNc1ncnc2[NH]cc(C)c21
CACTVS 3.385Cc1c[nH]c2ncnc(NCC3(O)CCCC3)c12
Name:1-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclopentan-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).