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BioLiP

PDB CCD ID: 1PP
Number of entries in BioLiP: 1
Chemical formula: C20 H20 Cl2 N4 O
InChI: InChI=1S/C20H20Cl2N4O/c1-20(2,3)16-12-17(26(25-16)13-8-5-4-6-9-13)24-19(27)23-15-11-7-10-14(21)18(15)22/h4-12H,1-3H3,(H2,23,24,27)
InChIKey: ZFJZXGAFKPFNSG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cccc(c1Cl)NC(=O)Nc3cc(nn3c2ccccc2)C(C)(C)C
CACTVS 3.370CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(n1)c3ccccc3
OpenEye OEToolkits 1.7.6CC(C)(C)c1cc(n(n1)c2ccccc2)NC(=O)Nc3cccc(c3Cl)Cl
Name:1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2,3-dichlorophenyl)urea
ChEMBL: CHEMBL63071
ZINC: ZINC000003833970
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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