BioLiP

PDB

BioLiP

PDB CCD ID:

EPN

Number of entries in BioLiP:

Chemical formula:

C9 H11 N O4

InChI:

InChI=1S/C9H11NO4/c11-6-1-7-14-9-4-2-8(3-5-9)10(12)13/h2-5,11H,1,6-7H2

InChIKey:

XHRNQMMJGWBTBU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OCCCOc1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 1.5.0	c1cc(ccc1[N+](=O)[O-])OCCCO
ACDLabs 10.04	[O-][N+](=O)c1ccc(OCCCO)cc1

Name:

3-(4-NITRO-PHENOXY)-PROPAN-1-OL

DrugBank:

DB07722

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).