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BioLiP

PDB CCD ID: OWB
Number of entries in BioLiP: 1
Chemical formula: C22 H23 N5 O2
InChI: InChI=1S/C22H23N5O2/c1-15(28)25-18-5-2-6-19(12-18)29-21-13-20(17-4-3-9-24-14-17)26-22(27-21)16-7-10-23-11-8-16/h2,5-8,10-13,17,24H,3-4,9,14H2,1H3,(H,25,28)/t17-/m1/s1
InChIKey: KUZQQGDXOKMLJL-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)Nc1cccc(Oc2cc(nc(n2)c3ccncc3)[CH]4CCCNC4)c1
CACTVS 3.385CC(=O)Nc1cccc(Oc2cc(nc(n2)c3ccncc3)[C@@H]4CCCNC4)c1
OpenEye OEToolkits 2.0.7CC(=O)Nc1cccc(c1)Oc2cc(nc(n2)c3ccncc3)C4CCCNC4
OpenEye OEToolkits 2.0.7CC(=O)Nc1cccc(c1)Oc2cc(nc(n2)c3ccncc3)[C@@H]4CCCNC4
Name:~{N}-[3-[6-[(3~{R})-piperidin-3-yl]-2-pyridin-4-yl-pyrimidin-4-yl]oxyphenyl]ethanamide
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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