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BioLiP

PDB CCD ID: K18
Number of entries in BioLiP: 4
Chemical formula: C17 H20 N6 O
InChI: InChI=1S/C17H20N6O/c1-13-12-14(2)22(21-13)11-10-18-17(24)20-16-8-9-19-23(16)15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H2,18,20,24)
InChIKey: RCKSDRHRTDJTNW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(n(n1)CCNC(=O)Nc2ccnn2c3ccccc3)C
CACTVS 3.385Cc1cc(C)n(CCNC(=O)Nc2ccnn2c3ccccc3)n1
ACDLabs 12.01Cc1cc(C)nn1CCNC(=O)Nc1ccnn1c1ccccc1
Name:N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N'-(1-phenyl-1H-pyrazol-5-yl)urea
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)(download the PDF file).
  • 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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