BioLiP

PDB

BioLiP

PDB CCD ID:

VTI

Number of entries in BioLiP:

Chemical formula:

C20 H19 Cl2 N5 O2

InChI:

InChI=1S/C20H19Cl2N5O2/c1-12(28)25-19-15(21)8-13(9-16(19)22)10-24-20(23)26-18(29)11-27-7-6-14-4-2-3-5-17(14)27/h2-9H,10-11H2,1H3,(H,25,28)(H3,23,24,26,29)

InChIKey:

PTYGSLKLIDGJBA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(=O)Nc1c(cc(cc1Cl)CNC(=N)NC(=O)Cn2ccc3c2cccc3)Cl
ACDLabs 12.01	Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[N@H])NC(=O)Cn3c2ccccc2cc3
OpenEye OEToolkits 1.7.6	[H]/N=C(\NCc1cc(c(c(c1)Cl)NC(=O)C)Cl)/NC(=O)Cn2ccc3c2cccc3
CACTVS 3.370	CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)Cn2ccc3ccccc23)cc1Cl

Name:

N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(1H-indol-1-yl)acetamide

ZINC:

ZINC000095920505

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).