BioLiP

PDB

BioLiP

PDB CCD ID:

1TN

Number of entries in BioLiP:

Chemical formula:

C18 H21 N O4

InChI:

InChI=1S/C18H21NO4/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)23-17-10-7-6-9-15(17)19(21)22/h6-7,9-13,20H,2-5,8H2,1H3

InChIKey:

ASCHWJRXPZBPHV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCCc1ccc(Oc2ccccc2[N+]([O-])=O)c(O)c1
OpenEye OEToolkits 1.9.2	CCCCCCc1ccc(c(c1)O)Oc2ccccc2[N+](=O)[O-]
ACDLabs 12.01	[O-][N+](=O)c2c(Oc1ccc(cc1O)CCCCCC)cccc2

Name:

5-hexyl-2-(2-nitrophenoxy)phenol

ChEMBL:

CHEMBL264415

ZINC:

ZINC000029050100

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).