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BioLiP

PDB CCD ID: T60
Number of entries in BioLiP: 8
Chemical formula: C20 H20 N4 O3
InChI: InChI=1S/C20H20N4O3/c1-2-27-19(25)16-6-8-17(9-7-16)23-20(26)21-14-15-4-10-18(11-5-15)24-13-3-12-22-24/h3-13H,2,14H2,1H3,(H2,21,23,26)
InChIKey: KQUKHINHCUELQL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOC(=O)c1ccc(NC(=O)NCc2ccc(cc2)n3cccn3)cc1
OpenEye OEToolkits 2.0.7CCOC(=O)c1ccc(cc1)NC(=O)NCc2ccc(cc2)n3cccn3
Name:ethyl 4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]benzoate;
ethyl 4-(3-(4-(1H-pyrazol-1-yl)benzyl)ureido)benzoate
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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