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BioLiP

PDB CCD ID: I34
Number of entries in BioLiP: 50
Chemical formula: C13 H14 Cl N3 O4
InChI: InChI=1S/C13H14ClN3O4/c1-7-4-12(17-21-7)16-13(18)15-9-5-8(14)10(19-2)6-11(9)20-3/h4-6H,1-3H3,(H2,15,16,17,18)
InChIKey: CEIIEALEIHQDBX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(no1)NC(=O)Nc2cc(c(cc2OC)OC)Cl
CACTVS 3.385COc1cc(OC)c(NC(=O)Nc2cc(C)on2)cc1Cl
Name:N-(5-Chloro-2,4-dimethoxyphenyl)-N'-(5-methyl-3-isoxazolyl)-urea
ChEMBL: CHEMBL257591
ZINC: ZINC000001753799
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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