SEQ2FUN

BioLiP

PDB CCD ID: 5AQ
Number of entries in BioLiP: 7
Chemical formula: C20 H24 N6 O5 S
InChI: InChI=1S/C20H24N6O5S/c21-17-14-18(24-10-23-17)26(19-16(30)15(29)12(8-27)31-19)20(25-14)32-9-13(28)22-7-6-11-4-2-1-3-5-11/h1-5,10,12,15-16,19,27,29-30H,6-9H2,(H,22,28)(H2,21,23,24)/t12-,15-,16-,19-/m1/s1
InChIKey: WAETXEWYOOCYCX-BGIGGGFGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(SCC(=O)NCCc4ccccc4)nc12
CACTVS 3.385Nc1ncnc2n([CH]3O[CH](CO)[CH](O)[CH]3O)c(SCC(=O)NCCc4ccccc4)nc12
ACDLabs 12.01c4nc3n(C1C(C(C(O1)CO)O)O)c(SCC(NCCc2ccccc2)=O)nc3c(n4)N
OpenEye OEToolkits 1.9.2c1ccc(cc1)CCNC(=O)CSc2nc3c(ncnc3n2C4C(C(C(O4)CO)O)O)N
OpenEye OEToolkits 1.9.2c1ccc(cc1)CCNC(=O)CSc2nc3c(ncnc3n2[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N
Name:8-({2-oxo-2-[(2-phenylethyl)amino]ethyl}sulfanyl)adenosine
ChEMBL: CHEMBL3884345
ZINC: ZINC000584904973
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).