SEQ2FUN

BioLiP

PDB CCD ID: A1H3D
Number of entries in BioLiP: 1
Chemical formula: C18 H19 N5 O5 S
InChI: InChI=1S/C18H19N5O5S/c19-15-12-16(21-7-20-15)23(8-22-12)17-14(25)13(24)11(28-17)6-29-5-9-2-1-3-10(4-9)18(26)27/h1-4,7-8,11,13-14,17,24-25H,5-6H2,(H,26,27)(H2,19,20,21)
InChIKey: FRBGIZZDIAVFAN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCc4cccc(c4)C(O)=O)[C@H](O)[C@@H]3O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)O)CSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)O)CSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CSCc4cccc(c4)C(O)=O)[CH](O)[CH]3O
Name:3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]benzoic acid

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).