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BioLiP

PDB CCD ID: OM1
Number of entries in BioLiP: 8
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:
SoftwareSMILES
OpenEye OEToolkits 1.9.2COc1ccc(cc1)CNC(=O)c2ccccc2C[NH2+]Cc3ccc4c(c3C(=O)O)OCO4
CACTVS 3.385COc1ccc(CNC(=O)c2ccccc2C[NH2+]Cc3ccc4OCOc4c3C(O)=O)cc1
ACDLabs 12.01O=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, 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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