SEQ2FUN

BioLiP

PDB CCD ID: JLE
Number of entries in BioLiP: 4
Chemical formula: C25 H22 N4 O2 S
InChI: InChI=1S/C25H22N4O2S/c1-2-20-21(17-9-6-10-18-16(17)11-12-26-18)22-23(27-14-28-24(22)32-20)29-19(25(30)31)13-15-7-4-3-5-8-15/h3-12,14,19,26H,2,13H2,1H3,(H,30,31)(H,27,28,29)/t19-/m1/s1
InChIKey: IZDAFHXFYWJQKU-LJQANCHMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1sc2ncnc(N[CH](Cc3ccccc3)C(O)=O)c2c1c4cccc5[nH]ccc45
OpenEye OEToolkits 2.0.7CCc1c(c2c(ncnc2s1)N[C@H](Cc3ccccc3)C(=O)O)c4cccc5c4cc[nH]5
CACTVS 3.385CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(O)=O)c2c1c4cccc5[nH]ccc45
OpenEye OEToolkits 2.0.7CCc1c(c2c(ncnc2s1)NC(Cc3ccccc3)C(=O)O)c4cccc5c4cc[nH]5
Name:(2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
ChEMBL: CHEMBL4436725
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).