SEQ2FUN

BioLiP

PDB CCD ID: RB9
Number of entries in BioLiP: 1
Chemical formula: C30 H28 N4 O2 S
InChI: InChI=1S/C30H28N4O2S/c35-27(19-31-16-15-23-18-32-26-14-8-7-13-24(23)26)34-30-28(25(20-37-30)22-11-5-2-6-12-22)29(36)33-17-21-9-3-1-4-10-21/h1-14,18,20,31-32H,15-17,19H2,(H,33,36)(H,34,35)
InChIKey: NZMGUKNNKODUOD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)CNC(=O)c2c(csc2NC(=O)CNCCc3c[nH]c4c3cccc4)c5ccccc5
CACTVS 3.370O=C(CNCCc1c[nH]c2ccccc12)Nc3scc(c4ccccc4)c3C(=O)NCc5ccccc5
ACDLabs 12.01O=C(Nc2scc(c1ccccc1)c2C(=O)NCc3ccccc3)CNCCc5c4ccccc4nc5
Name:N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxamide
ZINC: ZINC000098209352
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).