SEQ2FUN

BioLiP

PDB CCD ID: A1A95
Number of entries in BioLiP: 1
Chemical formula: C10 H12 N4 O
InChI: InChI=1S/C10H12N4O/c15-5-10(2-3-10)14-9-7-1-4-11-8(7)12-6-13-9/h1,4,6,15H,2-3,5H2,(H2,11,12,13,14)
InChIKey: BEINQKYPBJXBBZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52OCC1(CC1)Nc1ncnc2[NH]ccc21
OpenEye OEToolkits 3.1.0.0c1c[nH]c2c1c(ncn2)NC3(CC3)CO
CACTVS 3.385OCC1(CC1)Nc2ncnc3[nH]ccc23
Name:{1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopropyl}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).