SEQ2FUN

BioLiP

PDB CCD ID: A1BCE
Number of entries in BioLiP: 2
Chemical formula: C13 H18 N4 O2
InChI: InChI=1S/C13H18N4O2/c18-9-1-4-13(19,5-2-9)7-15-12-10-3-6-14-11(10)16-8-17-12/h3,6,8-9,18-19H,1-2,4-5,7H2,(H2,14,15,16,17)/t9-,13-
InChIKey: LJDUYDRHBSCVTB-GMZHKTEUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1c[nH]c2c1c(ncn2)NCC3(CCC(CC3)O)O
CACTVS 3.385O[C@H]1CC[C@](O)(CC1)CNc2ncnc3[nH]ccc23
ACDLabs 14.52OC1CCC(O)(CC1)CNc1ncnc2[NH]ccc21
CACTVS 3.385O[CH]1CC[C](O)(CC1)CNc2ncnc3[nH]ccc23
Name:(1r,4r)-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexane-1,4-diol
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).