SEQ2FUN

BioLiP

PDB CCD ID: H5F
Number of entries in BioLiP: 2
Chemical formula: C10 H13 N5 O5
InChI: InChI=1S/C10H13N5O5/c11-7-4-8(14-10(19)13-7)15(2-12-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
InChIKey: MIKUYHXYGGJMLM-UUOKFMHZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1=NC2=C(NC(=O)N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
CACTVS 3.385NC1=C2N=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C2=NC(=O)N1
CACTVS 3.385NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC(=O)N1
OpenEye OEToolkits 2.0.7C1=NC2=C(NC(=O)N=C2N1C3C(C(C(O3)CO)O)O)N
Name:6-azanyl-9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1H-purin-2-one
ChEMBL: CHEMBL1688963
ZINC: ZINC000004082270
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).