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BioLiP

PDB CCD ID: 1VS
Number of entries in BioLiP: 1
Chemical formula: C25 H26 N4 O2 S
InChI: InChI=1S/C25H26N4O2S/c1-2-27-24(31)23-20(17-8-4-3-5-9-17)16-32-25(23)29-22(30)15-26-13-12-18-14-28-21-11-7-6-10-19(18)21/h3-11,14,16,26,28H,2,12-13,15H2,1H3,(H,27,31)(H,29,30)
InChIKey: HRASOFWPPHBISO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc2scc(c1ccccc1)c2C(=O)NCC)CNCCc4c3ccccc3nc4
OpenEye OEToolkits 1.7.6CCNC(=O)c1c(csc1NC(=O)CNCCc2c[nH]c3c2cccc3)c4ccccc4
CACTVS 3.385CCNC(=O)c1c(NC(=O)CNCCc2c[nH]c3ccccc23)scc1c4ccccc4
Name:N-ethyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxamide
ZINC: ZINC000098208039
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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