BioLiP

PDB

BioLiP

PDB CCD ID:

EDH

Number of entries in BioLiP:

Chemical formula:

C18 H18 N4 O2

InChI:

InChI=1S/C18H18N4O2/c1-2-10-22-15-9-4-3-8-14(15)20-18(22)21-17(24)13-7-5-6-12(11-13)16(19)23/h3-9,11H,2,10H2,1H3,(H2,19,23)(H,20,21,24)

InChIKey:

UOZVVPXKJGOFIG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCN1C(Nc2ccccc12)=NC(=O)c3cccc(c3)C(N)=O
ACDLabs 12.01	C(c3cccc(C(=O)/N=C1\Nc2c(N1CCC)cccc2)c3)(=O)N
OpenEye OEToolkits 2.0.6	CCCN1c2ccccc2NC1=NC(=O)c3cccc(c3)C(=O)N
OpenEye OEToolkits 2.0.6	CCCN\1c2ccccc2N/C1=N\C(=O)c3cccc(c3)C(=O)N

Name:

N~1~-(1-propyl-1,3-dihydro-2H-benzimidazol-2-ylidene)benzene-1,3-dicarboxamide;
EDHS-206

ZINC:

ZINC000030625264

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).