SEQ2FUN

BioLiP

PDB CCD ID: A1A98
Number of entries in BioLiP: 1
Chemical formula: C12 H16 N4 O
InChI: InChI=1S/C12H16N4O/c17-7-12(4-1-2-5-12)16-11-9-3-6-13-10(9)14-8-15-11/h3,6,8,17H,1-2,4-5,7H2,(H2,13,14,15,16)
InChIKey: WBNKWKYRGAWNJC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52OCC1(CCCC1)Nc1ncnc2[NH]ccc21
OpenEye OEToolkits 3.1.0.0c1c[nH]c2c1c(ncn2)NC3(CCCC3)CO
CACTVS 3.385OCC1(CCCC1)Nc2ncnc3[nH]ccc23
Name:{1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentyl}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).