SEQ2FUN

BioLiP

PDB CCD ID: YL5
Number of entries in BioLiP: 3
Chemical formula: C21 H19 F N3 O3 P S
InChI: InChI=1S/C21H19FN3O3PS/c1-13-5-7-15(8-6-13)18-11-17-20(23-12-24-21(17)30-18)25-19(29(26,27)28)10-14-3-2-4-16(22)9-14/h2-9,11-12,19H,10H2,1H3,(H,23,24,25)(H2,26,27,28)/t19-/m1/s1
InChIKey: ASWGUDOBPNZODI-LJQANCHMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1)c2sc3ncnc(N[C@@H](Cc4cccc(F)c4)[P](O)(O)=O)c3c2
ACDLabs 12.01c1c(cccc1F)CC(P(O)(=O)O)Nc2ncnc3c2cc(s3)c4ccc(cc4)C
CACTVS 3.385Cc1ccc(cc1)c2sc3ncnc(N[CH](Cc4cccc(F)c4)[P](O)(O)=O)c3c2
OpenEye OEToolkits 2.0.4Cc1ccc(cc1)c2cc3c(ncnc3s2)N[C@@H](Cc4cccc(c4)F)P(=O)(O)O
OpenEye OEToolkits 2.0.4Cc1ccc(cc1)c2cc3c(ncnc3s2)NC(Cc4cccc(c4)F)P(=O)(O)O
Name:[(1R)-2-(3-fluorophenyl)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}ethyl]phosphonic acid
ChEMBL: CHEMBL4550499
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).