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BioLiP

PDB CCD ID: N44
Number of entries in BioLiP: 4
Chemical formula: C27 H25 N2 O5
InChI: InChI=1S/C27H26N2O5/c1-2-14-29(17-21-12-13-23-25(34-18-33-23)24(21)27(31)32)16-20-10-6-7-11-22(20)26(30)28-15-19-8-4-3-5-9-19/h2-13H,1,14-18H2,(H,28,30)(H,31,32)/p-1
InChIKey: GNIJPYFYNUUVOY-UHFFFAOYSA-M
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2C=CCN(Cc1ccccc1C(=O)NCc2ccccc2)Cc3ccc4c(c3C(=O)[O-])OCO4
CACTVS 3.370[O-]C(=O)c1c(CN(CC=C)Cc2ccccc2C(=O)NCc3ccccc3)ccc4OCOc14
ACDLabs 12.01O=C(NCc1ccccc1)c2ccccc2CN(C\C=C)Cc3ccc4OCOc4c3C([O-])=O
Name:5-({[2-(benzylcarbamoyl)benzyl](prop-2-en-1-yl)amino}methyl)-1,3-benzodioxole-4-carboxylate
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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