BioLiP

PDB

BioLiP

PDB CCD ID:

SNO

Number of entries in BioLiP:

Chemical formula:

C8 H7 N O3

InChI:

InChI=1S/C8H7NO3/c10-9(11)7-3-1-6(2-4-7)8-5-12-8/h1-4,8H,5H2/t8-/m1/s1

InChIKey:

YKIUTLHCSNCTDZ-MRVPVSSYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1C2CO2)[N+](=O)[O-]
OpenEye OEToolkits 1.5.0	c1cc(ccc1[C@H]2CO2)[N+](=O)[O-]
CACTVS 3.341	[O-][N+](=O)c1ccc(cc1)[CH]2CO2
CACTVS 3.341	[O-][N+](=O)c1ccc(cc1)[C@H]2CO2
ACDLabs 10.04	[O-][N+](=O)c1ccc(cc1)C2OC2

Name:

(S)-PARA-NITROSTYRENE OXIDE;
(2S)-2-(4-NITROPHENYL)OXIRANE

DrugBank:

DB04782

ZINC:

ZINC000001020828

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).