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BioLiP

PDB CCD ID: 437
Number of entries in BioLiP: 1
Chemical formula: C25 H26 N4 O2
InChI: InChI=1S/C25H26N4O2/c1-25(2,3)22-15-23(29(28-22)19-13-11-17(16-30)12-14-19)27-24(31)26-21-10-6-8-18-7-4-5-9-20(18)21/h4-15,30H,16H2,1-3H3,(H2,26,27,31)
InChIKey: MKYJHFRHAZBFKJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc2c1ccccc1ccc2)Nc4cc(nn4c3ccc(cc3)CO)C(C)(C)C
OpenEye OEToolkits 1.7.6CC(C)(C)c1cc(n(n1)c2ccc(cc2)CO)NC(=O)Nc3cccc4c3cccc4
CACTVS 3.370CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(n1)c4ccc(CO)cc4
Name:1-{3-tert-butyl-1-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl}-3-naphthalen-1-ylurea
ChEMBL: CHEMBL1271167
ZINC: ZINC000058660948
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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