BioLiP

PDB

BioLiP

PDB CCD ID:

93O

Number of entries in BioLiP:

Chemical formula:

C27 H26 N2 O7

InChI:

InChI=1S/C27H26N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17H,14-16H2,1-3H3/b11-8+

InChIKey:

HUTPFIMQINDZDT-DHZHZOJOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1c(c(c(c(n1)C)C(=O)OCC=Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OCCOC
OpenEye OEToolkits 2.0.6	Cc1c(c(c(c(n1)C)C(=O)OC/C=C/c2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OCCOC
CACTVS 3.385	COCCOC(=O)c1c(C)nc(C)c(C(=O)OCC=Cc2ccccc2)c1c3cccc(c3)[N+]([O-])=O
ACDLabs 12.01	c1(nc(c(c(c1C(=O)OCCOC)c2cc(ccc2)[N+]([O-])=O)C(=O)OC[C@H]=Cc3ccccc3)C)C
CACTVS 3.385	COCCOC(=O)c1c(C)nc(C)c(C(=O)OC/C=C/c2ccccc2)c1c3cccc(c3)[N+]([O-])=O

Name:

2-methoxyethyl (2E)-3-phenylprop-2-en-1-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate

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).