SEQ2FUN

BioLiP

PDB CCD ID: XTT
Number of entries in BioLiP: 2
Chemical formula: C13 H13 N7 O S
InChI: InChI=1S/C13H13N7OS/c1-19-7-14-4-8(19)9-5-20(2-3-22-9)12-10-11(15-6-16-12)18-13(21)17-10/h4-7H,2-3H2,1H3,(H2,15,16,17,18,21)
InChIKey: SKLGDFMOCQVDTN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cncc1C2=CN(CCS2)c3c4c(ncn3)NC(=O)N4
CACTVS 3.385Cn1cncc1C2=CN(CCS2)c3ncnc4NC(=O)Nc34
ACDLabs 12.01Cn1cncc1C1=CN(CCS1)c1ncnc2NC(=O)Nc12
Name:6-[(6P)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-7,9-dihydro-8H-purin-8-one;
Aplithianine B
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).