SEQ2FUN

BioLiP

PDB CCD ID: WCH
Number of entries in BioLiP: 1
Chemical formula: C18 H20 N8 O4
InChI: InChI=1S/C18H20N8O4/c1-2-20-16(29)13-11(27)12(28)17(30-13)26-8-21-10-14(19)22-18(23-15(10)26)25-24-9-6-4-3-5-7-9/h3-8,11-13,17,27-28H,2H2,1H3,(H,20,29)(H2,19,22,23)/b25-24+/t11-,12+,13-,17+/m0/s1
InChIKey: TWQRPAGBMNXURX-APJVYBOUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCNC(=O)C1C(C(C(O1)n2cnc3c2nc(nc3N)N=Nc4ccccc4)O)O
OpenEye OEToolkits 2.0.7CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc(nc3N)/N=N/c4ccccc4)O)O
CACTVS 3.385CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(N=Nc4ccccc4)nc23
CACTVS 3.385CCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(N=Nc4ccccc4)nc23
Name:(2S,3S,4R,5R)-5-(6-amino-2-((E)-phenyldiazenyl)-9H-purin-9-yl)-N-ethyl-3,4-dihydroxytetrahydrofuran-2-carboxamide
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).