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BioLiP

PDB CCD ID: ZZK
Number of entries in BioLiP: 1
Chemical formula: C19 H15 N3 O3
InChI: InChI=1S/C19H15N3O3/c20-18-15(11-4-6-12(7-5-11)19(21)23)8-13(9-22-18)14-2-1-3-16-17(14)25-10-24-16/h1-9H,10H2,(H2,20,22)(H2,21,23)
InChIKey: UBOGEBHIZSQBBD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(N)c1ccc(cc1)c4cc(c2cccc3OCOc23)cnc4N
OpenEye OEToolkits 1.6.1c1cc(c2c(c1)OCO2)c3cc(c(nc3)N)c4ccc(cc4)C(=O)N
CACTVS 3.352NC(=O)c1ccc(cc1)c2cc(cnc2N)c3cccc4OCOc34
Name:4-[2-AMINO-5-(1,3-BENZODIOXOL-4-YL)PYRIDIN-3-YL]BENZAMIDE
ChEMBL: CHEMBL590335
ZINC: ZINC000045338211
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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