BioLiP

PDB

BioLiP

PDB CCD ID:

HBP

Number of entries in BioLiP:

Chemical formula:

C19 H26 N4 O2

InChI:

InChI=1S/C19H24N4O2/c24-20-16-18-10-4-8-14-22(18)12-6-2-1-3-7-13-23-15-9-5-11-19(23)17-21-25/h4-5,8-11,14-17H,1-3,6-7,12-13H2/p+2

InChIKey:

NJSMUQMHXZRXQC-UHFFFAOYSA-P

SMILES:

Software	SMILES
ACDLabs 10.04	O\N=C\c1[n+](cccc1)CCCCCCC[n+]2ccccc2\C=N\O
OpenEye OEToolkits 1.5.0	c1cc[n+](c(c1)C=NO)CCCCCCC[n+]2ccccc2C=NO
CACTVS 3.341	ON=Cc1cccc[n+]1CCCCCCC[n+]2ccccc2C=NO
OpenEye OEToolkits 1.5.0	c1cc[n+](c(c1)\C=N\O)CCCCCCC[n+]2ccccc2\C=N\O
CACTVS 3.341	O\N=C\c1cccc[n+]1CCCCCCC[n+]2ccccc2\C=N\O

Name:

1,7-HEPTYLENE-BIS-N,N'-SYN-2-PYRIDINIUMALDOXIME

ChEMBL:

CHEMBL1187858

ZINC:

ZINC000016052240

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).