SEQ2FUN

BioLiP

PDB CCD ID: MTP
Number of entries in BioLiP: 10
Chemical formula: C11 H14 N4 O4 S
InChI: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1
InChIKey: ZDRFDHHANOYUTE-IOSLPCCCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CSc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 10.04n2c1c(ncnc1SC)n(c2)C3OC(C(O)C3O)CO
OpenEye OEToolkits 1.5.0CSc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
OpenEye OEToolkits 1.5.0CSc1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)O
CACTVS 3.341CSc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
Name:2-HYDROXYMETHYL-5-(6-METHYLSULFANYL-PURIN-9-YL)-TETRAHYDRO-FURAN-3,4-DIOL;
9-BETA-D-RIBOFURANOSYL-6-METHYLTHIOPURINE
ChEMBL: CHEMBL388931
DrugBank: DB02896
ZINC: ZINC000000519128
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).