SEQ2FUN

BioLiP

PDB CCD ID: A1JMZ
Number of entries in BioLiP: 2
Chemical formula: C20 H19 N5 O3 S
InChI: InChI=1S/C20H19N5O3S/c21-18-15-19(23-9-22-18)25(10-24-15)20-17(27)16(26)14(28-20)8-29-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,14,16-17,20,26-27H,8H2,(H2,21,22,23)/t14-,16-,17-,20-/m1/s1
InChIKey: XAHNLKRFYZFWKR-WVSUBDOOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2cc(ccc2c1)SCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSc4ccc5ccccc5c4)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7c1ccc2cc(ccc2c1)SC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CSc4ccc5ccccc5c4)[CH](O)[CH]3O
Name:(2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-(naphthalen-2-ylsulfanylmethyl)oxolane-3,4-diol
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).