BioLiP

PDB

BioLiP

PDB CCD ID:

L3S

Number of entries in BioLiP:

Chemical formula:

C7 H7 N O3

InChI:

InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3

InChIKey:

NQXUSSVLFOBRSE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(c(c1)O)[N+](=O)[O-]
ACDLabs 12.01	c1(cc(C)ccc1[N+](=O)[O-])O
CACTVS 3.385	Cc1ccc(c(O)c1)[N+]([O-])=O

Name:

5-methyl-2-nitrophenol

ZINC:

ZINC000034859009

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).