SEQ2FUN

BioLiP

PDB CCD ID: ERJ
Number of entries in BioLiP: 4
Chemical formula: C14 H14 N4 O4 S
InChI: InChI=1S/C14H14N4O4S/c19-3-8-11(20)12(21)14(22-8)18-6-17-10-9(7-1-2-23-4-7)15-5-16-13(10)18/h1-2,4-6,8,11-12,14,19-21H,3H2/t8-,11-,12-,14-/m1/s1
InChIKey: UXKNTUXJYSDVTH-LHNIVKCTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c2ncnc3c4cscc4
ACDLabs 12.01n1c(c2c(nc1)n(cn2)C3C(O)C(C(O3)CO)O)c4cscc4
OpenEye OEToolkits 2.0.6c1cscc1c2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c2ncnc3c4cscc4
OpenEye OEToolkits 2.0.6c1cscc1c2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O
Name:9-beta-D-ribofuranosyl-6-(thiophen-3-yl)-9H-purine
ChEMBL: CHEMBL4559996
ZINC: ZINC000013673077
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).