BioLiP

PDB

BioLiP

PDB CCD ID:

0HM

Number of entries in BioLiP:

Chemical formula:

C24 H24 N5 O2

InChI:

InChI=1S/C24H23N5O2/c25-15-18-8-10-20(11-9-18)27-24(31)23-21(30)7-4-13-29(23)17-22-26-12-14-28(22)16-19-5-2-1-3-6-19/h1-14H,15-17,25H2,(H-,27,30,31)/p+1

InChIKey:

DMRCMJXUFJLJKH-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(cc1)Cn2ccnc2C[n+]3cccc(c3C(=O)Nc4ccc(cc4)CN)O
CACTVS 3.370	NCc1ccc(NC(=O)c2c(O)ccc[n+]2Cc3nccn3Cc4ccccc4)cc1
ACDLabs 12.01	O=C(Nc1ccc(cc1)CN)c2c(O)ccc[n+]2Cc3nccn3Cc4ccccc4

Name:

2-{[4-(aminomethyl)phenyl]carbamoyl}-1-[(1-benzyl-1H-imidazol-2-yl)methyl]-3-hydroxypyridinium

ChEMBL:

CHEMBL2011841

ZINC:

ZINC000084615633

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).