SEQ2FUN

BioLiP

PDB CCD ID: 22A
Number of entries in BioLiP: 1
Chemical formula: C10 H14 N4 O3
InChI: InChI=1S/C10H14N4O3/c15-3-7(4-16)11-1-6-2-12-9-8(6)13-5-14-10(9)17/h2,5,7,11-12,15-16H,1,3-4H2,(H,13,14,17)
InChIKey: YGATXRRSBPFSBK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1c2c(N=CN1)c(cn2)CNC(CO)CO
CACTVS 3.370OCC(CO)NCc1c[nH]c2C(=O)NC=Nc12
OpenEye OEToolkits 1.7.0c1c(c2c([nH]1)C(=O)NC=N2)CNC(CO)CO
Name:7-({[2-hydroxy-1-(hydroxymethyl)ethyl]amino}methyl)-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
ChEMBL: CHEMBL505564
ZINC: ZINC000040835314
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).