BioLiP

PDB

BioLiP

PDB CCD ID:

OM1

Number of entries in BioLiP:

Chemical formula:

C25 H25 N2 O6

InChI:

InChI=1S/C25H24N2O6/c1-31-19-9-6-16(7-10-19)12-27-24(28)20-5-3-2-4-17(20)13-26-14-18-8-11-21-23(33-15-32-21)22(18)25(29)30/h2-11,26H,12-15H2,1H3,(H,27,28)(H,29,30)/p+1

InChIKey:

KFDRXOMFDTWNBI-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	COc1ccc(cc1)CNC(=O)c2ccccc2C[NH2+]Cc3ccc4c(c3C(=O)O)OCO4
CACTVS 3.385	COc1ccc(CNC(=O)c2ccccc2C[NH2+]Cc3ccc4OCOc4c3C(O)=O)cc1
ACDLabs 12.01	O=C(NCc1ccc(OC)cc1)c2ccccc2C[NH2+]Cc3ccc4OCOc4c3C(=O)O

Name:

(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-[(4-METHOXYPHENYL)METHYLCARBAMOYL]PHENYL]METHYL]AZANIUM

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).