BioLiP

PDB

BioLiP

PDB CCD ID:

CMB

Number of entries in BioLiP:

Chemical formula:

C25 H22 Cl2 N4 O

InChI:

InChI=1S/C25H22Cl2N4O/c1-15-4-2-7-22-21(15)12-23(25(32)30-13-17-9-19(26)11-20(27)10-17)31(22)14-16-5-3-6-18(8-16)24(28)29/h2-12H,13-14H2,1H3,(H3,28,29)(H,30,32)

InChIKey:

YAAKSJLUBVPBIM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	Cc1cccc2c1cc(n2Cc3cccc(c3)C(=N)N)C(=O)NCc4cc(cc(c4)Cl)Cl
CACTVS 3.352	Cc1cccc2n(Cc3cccc(c3)C(N)=N)c(cc12)C(=O)NCc4cc(Cl)cc(Cl)c4

Name:

1-(3-carbamimidoylbenzyl)-N-(3,5-dichlorobenzyl)-4-methyl-1H-indole-2-carboxamide

ChEMBL:

CHEMBL92776

ZINC:

ZINC000002047778

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).