SEQ2FUN

BioLiP

PDB CCD ID: RB4
Number of entries in BioLiP: 1
Chemical formula: C25 H25 N3 O3 S
InChI: InChI=1S/C25H25N3O3S/c1-2-31-25(30)23-20(17-8-4-3-5-9-17)16-32-24(23)28-22(29)15-26-13-12-18-14-27-21-11-7-6-10-19(18)21/h3-11,14,16,26-27H,2,12-13,15H2,1H3,(H,28,29)
InChIKey: VLWAROLSXORELU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCOC(=O)c1c(csc1NC(=O)CNCCc2c[nH]c3c2cccc3)c4ccccc4
ACDLabs 12.01O=C(OCC)c2c(scc2c1ccccc1)NC(=O)CNCCc4c3ccccc3nc4
CACTVS 3.370CCOC(=O)c1c(NC(=O)CNCCc2c[nH]c3ccccc23)scc1c4ccccc4
Name:ethyl 2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxylate
ZINC: ZINC000098209351
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).