BioLiP

PDB

BioLiP

PDB CCD ID:

EV4

Number of entries in BioLiP:

Chemical formula:

C18 H25 Cl N4 O

InChI:

InChI=1S/C18H25ClN4O/c1-22(14-6-3-2-4-7-14)17(24)8-5-11-23-16-10-9-13(19)12-15(16)21-18(23)20/h9-10,12,14H,2-8,11H2,1H3,(H2,20,21)

InChIKey:

UIWHCBCBZBYNDS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CN(C1CCCCC1)C(=O)CCCn2c3ccc(cc3nc2N)Cl
ACDLabs 12.01	Clc1cc2nc(N)n(c2cc1)CCCC(=O)N(C3CCCCC3)C
CACTVS 3.370	CN(C1CCCCC1)C(=O)CCCn2c(N)nc3cc(Cl)ccc23

Name:

4-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-cyclohexyl-N-methylbutanamide

ChEMBL:

CHEMBL1221977

ZINC:

ZINC000058592072

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).