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BioLiP

PDB CCD ID: ZT0
Number of entries in BioLiP: 4
Chemical formula: C26 H27 N2 O6
InChI: InChI=1S/C26H26N2O6/c1-28(15-19-9-12-22-24(34-16-33-22)23(19)26(30)31)14-18-5-3-4-6-21(18)25(29)27-13-17-7-10-20(32-2)11-8-17/h3-12H,13-16H2,1-2H3,(H,27,29)(H,30,31)/p+1
InChIKey: YWMUPSLVZDTDIZ-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.370COc1ccc(CNC(=O)c2ccccc2C[NH+](C)Cc3ccc4OCOc4c3C(O)=O)cc1
OpenEye OEToolkits 1.7.2C[NH+](Cc1ccccc1C(=O)NCc2ccc(cc2)OC)Cc3ccc4c(c3C(=O)O)OCO4
ACDLabs 12.01O=C(NCc1ccc(OC)cc1)c2ccccc2C[NH+](C)Cc3ccc4OCOc4c3C(=O)O
Name:(4-CARBOXY-1,3-BENZODIOXOL-5-YL)-N-{2-[(4-METHOXYBENZYL)CARBAMOYL]BENZYL}-N-METHYLMETHANAMINIUM
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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