BioLiP

PDB

BioLiP

PDB CCD ID:

JV1

Number of entries in BioLiP:

Chemical formula:

C16 H11 N O5

InChI:

InChI=1S/C16H11NO5/c18-14(12-2-1-3-13(9-12)17(19)20)6-4-11-5-7-15-16(8-11)22-10-21-15/h1-9H,10H2/b6-4+

InChIKey:

MALGARLLWBWYQV-GQCTYLIASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)[N+](=O)[O-])C(=O)/C=C/c2ccc3c(c2)OCO3
CACTVS 3.385	[O-][N+](=O)c1cccc(c1)C(=O)\C=C\c2ccc3OCOc3c2
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)[N+](=O)[O-])C(=O)C=Cc2ccc3c(c2)OCO3
CACTVS 3.385	[O-][N+](=O)c1cccc(c1)C(=O)C=Cc2ccc3OCOc3c2

Name:

(~{E})-3-(1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one

ChEMBL:

CHEMBL455469

ZINC:

ZINC000004276689

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).