BioLiP

PDB

BioLiP

PDB CCD ID:

PSP

Number of entries in BioLiP:

Chemical formula:

C15 H18 N4 O2

InChI:

InChI=1S/C15H16N4O2/c20-16-12-14-2-8-18(9-3-14)6-1-7-19-10-4-15(5-11-19)13-17-21/h2-5,8-13H,1,6-7H2/p+2

InChIKey:

LJYGXPCCGGSATE-UHFFFAOYSA-P

SMILES:

Software	SMILES
ACDLabs 10.04	O\N=C\c1cc[n+](cc1)CCC[n+]2ccc(\C=N\O)cc2
OpenEye OEToolkits 1.5.0	c1c[n+](ccc1C=NO)CCC[n+]2ccc(cc2)C=NO
OpenEye OEToolkits 1.5.0	c1c[n+](ccc1\C=N\O)CCC[n+]2ccc(cc2)C=NO
CACTVS 3.341	ON=Cc1cc[n+](CCC[n+]2ccc(cc2)C=NO)cc1
CACTVS 3.341	O\N=C\c1cc[n+](CCC[n+]2ccc(cc2)\C=N\O)cc1

Name:

1,3-PROPYLENE-BIS-N,N'-SYN-4-PYRIDINIUMALDOXIME

ChEMBL:

CHEMBL32778

ZINC:

ZINC000016970567

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).