BioLiP

PDB

BioLiP

PDB CCD ID:

URK

Number of entries in BioLiP:

Chemical formula:

C20 H20 N2 O7

InChI:

InChI=1S/C20H20N2O7/c1-4-17(23)29-19(13-8-10-15(11-9-13)22(25)26)20(24)21-12-14-6-5-7-16(27-2)18(14)28-3/h4-11,19H,1,12H2,2-3H3,(H,21,24)/t19-/m0/s1

InChIKey:

KRUSHXMEHBIKCV-IBGZPJMESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cccc(c1OC)CNC(=O)[C@H](c2ccc(cc2)[N+](=O)[O-])OC(=O)C=C
CACTVS 3.385	COc1cccc(CNC(=O)[CH](OC(=O)C=C)c2ccc(cc2)[N+]([O-])=O)c1OC
OpenEye OEToolkits 2.0.7	COc1cccc(c1OC)CNC(=O)C(c2ccc(cc2)[N+](=O)[O-])OC(=O)C=C
CACTVS 3.385	COc1cccc(CNC(=O)[C@@H](OC(=O)C=C)c2ccc(cc2)[N+]([O-])=O)c1OC

Name:

[(1S)-2-[(2,3-dimethoxyphenyl)methylamino]-1-(4-nitrophenyl)-2-oxidanylidene-ethyl] prop-2-enoate;
[(1~{S})-2-[(2,3-dimethoxyphenyl)methylamino]-1-(4-nitrophenyl)-2-oxidanylidene-ethyl] prop-2-enoate;
FSP006

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).