SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C17 H26 Cl N O2

InChI:

InChI=1S/C17H26ClNO2/c1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3/h7-9H,4-6,10-13H2,1-3H3

InChIKey:

YLPGTOIOYRQOHV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCOCCN(C(=O)CCl)c1c(CC)cccc1CC
OpenEye OEToolkits 2.0.7	CCCOCCN(c1c(cccc1CC)CC)C(=O)CCl

Name:

pretilachlor;
2-chloranyl-~{N}-(2,6-diethylphenyl)-~{N}-(2-propoxyethyl)ethanamide;
2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide

ChEMBL:

ZINC:

ZINC000002531043

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).