BioLiP

PDB

BioLiP

PDB CCD ID:

JA1

Number of entries in BioLiP:

Chemical formula:

C18 H21 N O4

InChI:

InChI=1S/C18H21NO4/c1-2-3-4-5-6-14-7-12-18(17(20)13-14)23-16-10-8-15(9-11-16)19(21)22/h7-13,20H,2-6H2,1H3

InChIKey:

NNNQXCYHIVPZRH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)[N+](=O)[O-]
ACDLabs 12.01	[O-][N+](=O)c2ccc(Oc1ccc(cc1O)CCCCCC)cc2
CACTVS 3.385	CCCCCCc1ccc(Oc2ccc(cc2)[N+]([O-])=O)c(O)c1

Name:

5-HEXYL-2-(4-NITROPHENOXY)PHENOL

ChEMBL:

CHEMBL264417

ZINC:

ZINC000029050109

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).