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BioLiP

PDB CCD ID: J0P
Number of entries in BioLiP: 5
Chemical formula: C21 H18 N2 O3
InChI: InChI=1S/C21H18N2O3/c24-21(17-6-4-15(5-7-17)16-8-10-22-11-9-16)23-14-18-2-1-3-19-20(18)26-13-12-25-19/h1-11H,12-14H2,(H,23,24)
InChIKey: FWFHXPGGGOSSPF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c2c(c1)OCCO2)CNC(=O)c3ccc(cc3)c4ccncc4
CACTVS 3.385O=C(NCc1cccc2OCCOc12)c3ccc(cc3)c4ccncc4
ACDLabs 12.01n4ccc(c1ccc(cc1)C(=O)NCc2c3c(ccc2)OCCO3)cc4
Name:N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide
ChEMBL: CHEMBL4522042
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)(download the PDF file).
  • 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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