SEQ2FUN

BioLiP

PDB CCD ID: JLK
Number of entries in BioLiP: 1
Chemical formula: C24 H23 N3 O2 S
InChI: InChI=1S/C24H23N3O2S/c1-3-19-20(17-12-8-7-9-15(17)2)21-22(25-14-26-23(21)30-19)27-18(24(28)29)13-16-10-5-4-6-11-16/h4-12,14,18H,3,13H2,1-2H3,(H,28,29)(H,25,26,27)/t18-/m1/s1
InChIKey: BJYZTAWEBOABQO-GOSISDBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1sc2ncnc(N[CH](Cc3ccccc3)C(O)=O)c2c1c4ccccc4C
OpenEye OEToolkits 2.0.7CCc1c(c2c(ncnc2s1)NC(Cc3ccccc3)C(=O)O)c4ccccc4C
CACTVS 3.385CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(O)=O)c2c1c4ccccc4C
OpenEye OEToolkits 2.0.7CCc1c(c2c(ncnc2s1)N[C@H](Cc3ccccc3)C(=O)O)c4ccccc4C
Name:(2~{R})-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
ChEMBL: CHEMBL4458675
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).