SEQ2FUN

BioLiP

PDB CCD ID: A1JM0
Number of entries in BioLiP: 2
Chemical formula: C18 H18 N6 O3 S2
InChI: InChI=1S/C18H18N6O3S2/c1-19-15-12-16(21-7-20-15)24(8-22-12)17-14(26)13(25)10(27-17)6-28-18-23-9-4-2-3-5-11(9)29-18/h2-5,7-8,10,13-14,17,25-26H,6H2,1H3,(H,19,20,21)/t10-,13-,14-,17-/m1/s1
InChIKey: LXTIEQOZGSBTHB-IWCJZZDYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CSc4sc5ccccc5n4)[C@@H](O)[C@H]3O
CACTVS 3.385CNc1ncnc2n(cnc12)[CH]3O[CH](CSc4sc5ccccc5n4)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7CNc1c2c(ncn1)n(cn2)C3C(C(C(O3)CSc4nc5ccccc5s4)O)O
OpenEye OEToolkits 2.0.7CNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSc4nc5ccccc5s4)O)O
Name:(2~{S},3~{S},4~{R},5~{R})-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(methylamino)purin-9-yl]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).