SEQ2FUN

BioLiP

PDB CCD ID: YL2
Number of entries in BioLiP: 1
Chemical formula: C16 H17 N3 O6 P2 S
InChI: InChI=1S/C16H17N3O6P2S/c20-26(21,22)16(27(23,24)25)19-14-12-7-13(28-15(12)18-8-17-14)11-5-3-10(4-6-11)9-1-2-9/h3-9,16H,1-2H2,(H,17,18,19)(H2,20,21,22)(H2,23,24,25)
InChIKey: VIGDNIIDHDWALF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)C(Nc1ncnc2sc(cc12)c3ccc(cc3)C4CC4)P(=O)(O)O
CACTVS 3.370O[P](O)(=O)C(Nc1ncnc2sc(cc12)c3ccc(cc3)C4CC4)[P](O)(O)=O
OpenEye OEToolkits 1.7.6c1cc(ccc1c2cc3c(ncnc3s2)NC(P(=O)(O)O)P(=O)(O)O)C4CC4
Name:({[6-(4-cyclopropylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methanediyl)bis(phosphonic acid)
ChEMBL: CHEMBL3087937
ZINC: ZINC000098209644
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).