BioLiP

PDB

BioLiP

PDB CCD ID:

N11

Number of entries in BioLiP:

Chemical formula:

C12 H15 N3 O4 S

InChI:

InChI=1S/C12H15N3O4S/c16-7-3-1-2-4-8-20-10-6-5-9(15(17)18)11-12(10)14-19-13-11/h5-6,16H,1-4,7-8H2

InChIKey:

RGXYYAZGELLKDA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(c2c(c1[N+](=O)[O-])non2)SCCCCCCO
ACDLabs 10.04	[O-][N+](=O)c1ccc(SCCCCCCO)c2nonc12
CACTVS 3.341	OCCCCCCSc1ccc(c2nonc12)[N+]([O-])=O

Name:

6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexan-1-ol;
6-(7-Nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol

ChEMBL:

CHEMBL1234570

ZINC:

ZINC000033967549

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).