BioLiP

PDB

BioLiP

PDB CCD ID:

93U

Number of entries in BioLiP:

Chemical formula:

C26 H27 N3 O6

InChI:

InChI=1S/C26H27N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15H,13-14,16H2,1-4H3

InChIKey:

GROZWIBBDLLXKU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c2(C)c(C(=O)OC)c(c1cc(ccc1)[N+](=O)[O-])c(c(n2)C)C(OCCN(C)Cc3ccccc3)=O
CACTVS 3.385	COC(=O)c1c(C)nc(C)c(C(=O)OCCN(C)Cc2ccccc2)c1c3cccc(c3)[N+]([O-])=O
OpenEye OEToolkits 2.0.6	Cc1c(c(c(c(n1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC

Name:

2-[benzyl(methyl)amino]ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate

ZINC:

ZINC000022055545

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).