SEQ2FUN

BioLiP

PDB CCD ID: 1MV
Number of entries in BioLiP: 2
Chemical formula: C14 H15 N3 O6 P2 S
InChI: InChI=1S/C14H15N3O6P2S/c1-8-2-4-9(5-3-8)11-6-10-12(15-7-16-13(10)26-11)17-14(24(18,19)20)25(21,22)23/h2-7,14H,1H3,(H,15,16,17)(H2,18,19,20)(H2,21,22,23)
InChIKey: SFWLGYOMOJOLFV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1ccc(cc1)c2sc3ncnc(NC([P](O)(O)=O)[P](O)(O)=O)c3c2
ACDLabs 12.01O=P(O)(O)C(Nc1ncnc2sc(cc12)c3ccc(cc3)C)P(=O)(O)O
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)c2cc3c(ncnc3s2)NC(P(=O)(O)O)P(=O)(O)O
Name:({[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methanediyl)bis(phosphonic acid)
ChEMBL: CHEMBL2347862
ZINC: ZINC000095602470
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).