BioLiP

PDB

BioLiP

PDB CCD ID:

NNE

Number of entries in BioLiP:

Chemical formula:

C30 H32 Cl4 N2 O6

InChI:

InChI=1S/C30H32Cl4N2O6/c1-5-17(3)29(39)19-9-11-21(27(33)25(19)31)41-15-23(37)35-13-7-8-14-36-24(38)16-42-22-12-10-20(26(32)28(22)34)30(40)18(4)6-2/h9-12H,3-8,13-16H2,1-2H3,(H,35,37)(H,36,38)

InChIKey:

DJUYDJABFNZJNL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C=C(/C(c1ccc(c(c1Cl)Cl)OCC(=O)NCCCCNC(COc2ccc(c(c2Cl)Cl)C(=O)/C(CC)=C)=O)=O)CC
OpenEye OEToolkits 2.0.5	CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)NCCCCNC(=O)COc2ccc(c(c2Cl)Cl)C(=O)C(=C)CC
CACTVS 3.385	CCC(=C)C(=O)c1ccc(OCC(=O)NCCCCNC(=O)COc2ccc(c(Cl)c2Cl)C(=O)C(=C)CC)c(Cl)c1Cl

Name:

N,N'-(butane-1,4-diyl)bis{2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide}

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).