BioLiP

PDB

BioLiP

PDB CCD ID:

A1IQY

Number of entries in BioLiP:

Chemical formula:

C11 H11 N O4

InChI:

InChI=1S/C11H11NO4/c1-8(11(13)16-2)7-9-3-5-10(6-4-9)12(14)15/h3-7H,1-2H3/b8-7-

InChIKey:

PSKQMOVEPBBTCO-FPLPWBNLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=Cc1ccc(cc1)[N+](=O)[O-])C(=O)OC
OpenEye OEToolkits 2.0.7	C/C(=C/c1ccc(cc1)[N+](=O)[O-])/C(=O)OC
CACTVS 3.385	COC(=O)\C(C)=C/c1ccc(cc1)[N+]([O-])=O
CACTVS 3.385	COC(=O)C(C)=Cc1ccc(cc1)[N+]([O-])=O

Name:

methyl (~{Z})-2-methyl-3-(4-nitrophenyl)prop-2-enoate

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).