SEQ2FUN

BioLiP

PDB CCD ID: YL3
Number of entries in BioLiP: 1
Chemical formula: C14 H14 N3 O3 P S
InChI: InChI=1S/C14H14N3O3PS/c1-9-2-4-10(5-3-9)12-6-11-13(17-8-21(18,19)20)15-7-16-14(11)22-12/h2-7H,8H2,1H3,(H,15,16,17)(H2,18,19,20)
InChIKey: XFTKJMGEXNVSAO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1)c2sc3ncnc(NC[P](O)(O)=O)c3c2
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)c2cc3c(ncnc3s2)NCP(=O)(O)O
ACDLabs 12.01O=P(O)(O)CNc1ncnc2sc(cc12)c3ccc(cc3)C
Name:({[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methyl)phosphonic acid
ChEMBL: CHEMBL3299047
ZINC: ZINC000098209645
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).