BioLiP

PDB

BioLiP

PDB CCD ID:

1VS

Number of entries in BioLiP:

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:

Software	SMILES
ACDLabs 12.01	O=C(Nc2scc(c1ccccc1)c2C(=O)NCC)CNCCc4c3ccccc3nc4
OpenEye OEToolkits 1.7.6	CCNC(=O)c1c(csc1NC(=O)CNCCc2c[nH]c3c2cccc3)c4ccccc4
CACTVS 3.385	CCNC(=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, 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).