BioLiP

PDB

BioLiP

PDB CCD ID:

AC7

Number of entries in BioLiP:

Chemical formula:

C27 H26 N2 O8

InChI:

InChI=1S/C27H26N2O8/c1-33-23(30)9-7-6-8-20(16-10-18(14-28)24(34-2)21(12-16)26(31)36-4)17-11-19(15-29)25(35-3)22(13-17)27(32)37-5/h8,10-13H,6-7,9H2,1-5H3

InChIKey:

KTXLKUASBPHAEE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)CCC\C=C(/c1cc(C#N)c(OC)c(c1)C(=O)OC)c2cc(C#N)c(OC)c(c2)C(=O)OC
CACTVS 3.385	COC(=O)CCCC=C(c1cc(C#N)c(OC)c(c1)C(=O)OC)c2cc(C#N)c(OC)c(c2)C(=O)OC
OpenEye OEToolkits 1.7.5	COc1c(cc(cc1C(=O)OC)C(=CCCCC(=O)OC)c2cc(c(c(c2)C(=O)OC)OC)C#N)C#N

Name:

dimethyl 3,3'-(6-methoxy-6-oxohex-1-ene-1,1-diyl)bis(5-cyano-6-methoxybenzoate)

ChEMBL:

CHEMBL110610

ZINC:

ZINC000026850341

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).