BioLiP

PDB

BioLiP

PDB CCD ID:

VZN

Number of entries in BioLiP:

Chemical formula:

C14 H14 N2 O5

InChI:

InChI=1S/C14H14N2O5/c1-10-13(17)6-3-7-14(10)20-8-11-4-2-5-12(15-11)9-21-16(18)19/h2-7,17H,8-9H2,1H3

InChIKey:

HATXSLFGYGTJIL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(cccc1OCc2cccc(n2)CO[N+](=O)[O-])O
CACTVS 3.385	Cc1c(O)cccc1OCc2cccc(CO[N+]([O-])=O)n2
ACDLabs 12.01	Oc1cccc(OCc2cccc(CO[N+]([O-])=O)n2)c1C

Name:

{6-[(3-hydroxy-2-methylphenoxy)methyl]pyridin-2-yl}methyl nitrate

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).