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BioLiP

PDB CCD ID: 0HM
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)Cn2ccnc2C[n+]3cccc(c3C(=O)Nc4ccc(cc4)CN)O
CACTVS 3.370NCc1ccc(NC(=O)c2c(O)ccc[n+]2Cc3nccn3Cc4ccccc4)cc1
ACDLabs 12.01O=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, Peter L 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).

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