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BioLiP

PDB CCD ID: 0SQ
Number of entries in BioLiP: 2
Chemical formula: C15 H20 N4 O
InChI: InChI=1S/C15H20N4O/c1-10-5-7-11(8-6-10)19-13(17-14(16)20)9-12(18-19)15(2,3)4/h5-9H,1-4H3,(H3,16,17,20)
InChIKey: PXDGOKVFTJDAPC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N)Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)N
CACTVS 3.370Cc1ccc(cc1)n2nc(cc2NC(N)=O)C(C)(C)C
Name:1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea
ChEMBL: CHEMBL5279965
ZINC: ZINC000095921128
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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