BioLiP

PDB

BioLiP

PDB CCD ID:

8YW

Number of entries in BioLiP:

Chemical formula:

C16 H14 N2 O6

InChI:

InChI=1S/C16H14N2O6/c19-13(10-1-4-12(5-2-10)18(21)22)8-17-16(20)11-3-6-14-15(7-11)24-9-23-14/h1-7,13,19H,8-9H2,(H,17,20)/t13-/m0/s1

InChIKey:

GNQZCOZNCNCXMO-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[C@@H](CNC(=O)c1ccc2OCOc2c1)c3ccc(cc3)[N+]([O-])=O
OpenEye OEToolkits 2.0.6	c1cc(ccc1C(CNC(=O)c2ccc3c(c2)OCO3)O)[N+](=O)[O-]
CACTVS 3.385	O[CH](CNC(=O)c1ccc2OCOc2c1)c3ccc(cc3)[N+]([O-])=O
OpenEye OEToolkits 2.0.6	c1cc(ccc1[C@H](CNC(=O)c2ccc3c(c2)OCO3)O)[N+](=O)[O-]

Name:

~{N}-[(2~{R})-2-(4-nitrophenyl)-2-oxidanyl-ethyl]-1,3-benzodioxole-5-carboxamide

ZINC:

ZINC000009689958

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).