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BioLiP

PDB CCD ID: PX3
Number of entries in BioLiP: 4
Chemical formula: C28 H28 N2 O6
InChI: InChI=1S/C28H28N2O6/c1-3-14-30(17-21-10-13-24-26(36-18-35-24)25(21)28(32)33)16-20-6-4-5-7-23(20)27(31)29-15-19-8-11-22(34-2)12-9-19/h3-13H,1,14-18H2,2H3,(H,29,31)(H,32,33)
InChIKey: WRLIFDLBMCTVHJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(CNC(=O)c2ccccc2CN(CC=C)Cc3ccc4OCOc4c3C(O)=O)cc1
ACDLabs 12.01O=C(NCc1ccc(OC)cc1)c2ccccc2CN(C/C=C)Cc3ccc4OCOc4c3C(=O)O
OpenEye OEToolkits 1.9.2COc1ccc(cc1)CNC(=O)c2ccccc2CN(CC=C)Cc3ccc4c(c3C(=O)O)OCO4
Name:5-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-prop-2-enyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid
ZINC: ZINC000095921328
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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