BioLiP

PDB

BioLiP

PDB CCD ID:

VVE

Number of entries in BioLiP:

Chemical formula:

C25 H19 Cl2 N3 O4

InChI:

InChI=1S/C25H19Cl2N3O4/c1-2-24(31)30-21-6-4-3-5-20(21)29(25(30)32)9-10-33-23-14-17(26)7-8-22(23)34-19-12-16(15-28)11-18(27)13-19/h3-8,11-14H,2,9-10H2,1H3

InChIKey:

LGSPOOOHYUJKNO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)N1c2ccccc2N(C1=O)CCOc3cc(ccc3Oc4cc(cc(c4)Cl)C#N)Cl
CACTVS 3.385	CCC(=O)N1C(=O)N(CCOc2cc(Cl)ccc2Oc3cc(Cl)cc(c3)C#N)c4ccccc14
ACDLabs 12.01	N#Cc1cc(cc(Cl)c1)Oc1ccc(Cl)cc1OCCN1c2ccccc2N(C(=O)CC)C1=O

Name:

3-chloro-5-{4-chloro-2-[2-(2-oxo-3-propanoyl-2,3-dihydro-1H-benzimidazol-1-yl)ethoxy]phenoxy}benzonitrile

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).