SEQ2FUN

BioLiP

PDB CCD ID: A1A9X
Number of entries in BioLiP: 1
Chemical formula: C12 H14 N4 O
InChI: InChI=1S/C12H14N4O/c17-6-12-3-8(4-12)5-16(12)11-9-1-2-13-10(9)14-7-15-11/h1-2,7-8,17H,3-6H2,(H,13,14,15)/t8-,12+
InChIKey: PLQVMDMZXURVBG-LYWQIFSTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OCC12CC(CN1c3ncnc4[nH]ccc34)C2
OpenEye OEToolkits 3.1.0.0c1c[nH]c2c1c(ncn2)N3CC4CC3(C4)CO
ACDLabs 14.52OCC12CC(C1)CN2c1ncnc2[NH]ccc12
Name:[(1s,4s)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol
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).