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BioLiP

PDB CCD ID: 3O4
Number of entries in BioLiP: 4
Chemical formula: C22 H23 N5 O2
InChI: InChI=1S/C22H23N5O2/c1-16(28)24-18-4-2-17(3-5-18)21-10-11-23-22(26-21)25-19-6-8-20(9-7-19)27-12-14-29-15-13-27/h2-11H,12-15H2,1H3,(H,24,28)(H,23,25,26)
InChIKey: RMBHIVQOFNFWFU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1ccc(cc1)c2nc(ncc2)Nc4ccc(N3CCOCC3)cc4)C
OpenEye OEToolkits 1.9.2CC(=O)Nc1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4CCOCC4
CACTVS 3.385CC(=O)Nc1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2
Name:N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]ethanamide
ChEMBL: CHEMBL1077458
ZINC: ZINC000049052277
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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