SEQ2FUN

BioLiP

PDB CCD ID: LJX
Number of entries in BioLiP: 2
Chemical formula: C19 H21 N5 O3 S
InChI: InChI=1S/C19H21N5O3S/c1-2-3-4-5-8-13-21-16(20)14-18(22-13)24(19-15(26)11(25)10-27-19)17(23-14)12-7-6-9-28-12/h6-7,9,11,15,19,25-26H,2-4,10H2,1H3,(H2,20,21,22)/t11-,15-,19-/m1/s1
InChIKey: MUHXGASCCALSAJ-PRIMNGNOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCC#Cc1nc(N)c2nc(n([CH]3OC[CH](O)[CH]3O)c2n1)c4sccc4
OpenEye OEToolkits 2.0.7CCCCC#Cc1nc(c2c(n1)n(c(n2)c3cccs3)C4C(C(CO4)O)O)N
OpenEye OEToolkits 2.0.7CCCCC#Cc1nc(c2c(n1)n(c(n2)c3cccs3)[C@H]4[C@@H]([C@@H](CO4)O)O)N
CACTVS 3.385CCCCC#Cc1nc(N)c2nc(n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1)c4sccc4
ACDLabs 12.01OC1C(O)COC1n1c2nc(C#CCCCC)nc(N)c2nc1c1cccs1
Name:(2R,3R,4R)-2-[(8P)-6-amino-2-(hex-1-yn-1-yl)-8-(thiophen-2-yl)-9H-purin-9-yl]oxolane-3,4-diol
ChEMBL: CHEMBL5203469
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).