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BioLiP

PDB CCD ID: 608
Number of entries in BioLiP: 2
Chemical formula: C24 H20 N4 O2
InChI: InChI=1S/C24H20N4O2/c29-24(22-7-4-14-26-23(22)27-17-18-12-15-25-16-13-18)28-19-8-10-21(11-9-19)30-20-5-2-1-3-6-20/h1-16H,17H2,(H,26,27)(H,28,29)
InChIKey: CPVRYQAOUPSUDO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(c2cccnc2NCc1ccncc1)Nc4ccc(Oc3ccccc3)cc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)Oc2ccc(cc2)NC(=O)c3cccnc3NCc4ccncc4
CACTVS 3.341O=C(Nc1ccc(Oc2ccccc2)cc1)c3cccnc3NCc4ccncc4
Name:N-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]nicotinamide
ChEMBL: CHEMBL385178
DrugBank: DB07183
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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