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BioLiP

PDB CCD ID: N61
Number of entries in BioLiP: 1
Chemical formula: C20 H23 N5 O2
InChI: InChI=1S/C20H23N5O2/c1-20(2,3)17-13-18(25(4)24-17)23-19(26)22-14-5-7-15(8-6-14)27-16-9-11-21-12-10-16/h5-13H,1-4H3,(H2,22,23,26)
InChIKey: MHSLDASSAFCCDO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cn1nc(cc1NC(=O)Nc2ccc(Oc3ccncc3)cc2)C(C)(C)C
OpenEye OEToolkits 1.7.6CC(C)(C)c1cc(n(n1)C)NC(=O)Nc2ccc(cc2)Oc3ccncc3
ACDLabs 12.01O=C(Nc1cc(nn1C)C(C)(C)C)Nc3ccc(Oc2ccncc2)cc3
Name:1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-[4-(pyridin-4-yloxy)phenyl]urea
ChEMBL: CHEMBL472620
ZINC: ZINC000040407443
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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