SEQ2FUN

BioLiP

PDB CCD ID: RLN
Number of entries in BioLiP: 1
Chemical formula: C17 H14 N2 O3 S
InChI: InChI=1S/C17H14N2O3S/c20-15(21)9-11-1-3-12(4-2-11)10-19-17(22)13-5-7-18-14-6-8-23-16(13)14/h1-8H,9-10H2,(H,19,22)(H,20,21)
InChIKey: CLXWTDODTCGGCR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)Cc1ccc(cc1)CNC(=O)c1ccnc2ccsc12
OpenEye OEToolkits 2.0.7c1cc(ccc1CC(=O)O)CNC(=O)c2ccnc3c2scc3
CACTVS 3.385OC(=O)Cc1ccc(CNC(=O)c2ccnc3ccsc23)cc1
Name:(4-{[(thieno[3,2-b]pyridine-7-carbonyl)amino]methyl}phenyl)acetic acid

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).