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BioLiP

PDB CCD ID: ZGD
Number of entries in BioLiP: 4
Chemical formula: C19 H14 Cl2 F3 N5 O2
InChI: InChI=1S/C19H14Cl2F3N5O2/c1-25-15-8-16(27-9-26-15)31-17-13(20)6-12(7-14(17)21)29-18(30)28-11-4-2-3-10(5-11)19(22,23)24/h2-9H,1H3,(H,25,26,27)(H2,28,29,30)
InChIKey: QOQADIYOLOHRAW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1cc(ncn1)Oc2c(cc(cc2Cl)NC(=O)Nc3cccc(c3)C(F)(F)F)Cl
CACTVS 3.385CNc1cc(Oc2c(Cl)cc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2Cl)ncn1
ACDLabs 12.01CNc1cc(Oc2c(Cl)cc(NC(=O)Nc3cc(ccc3)C(F)(F)F)cc2Cl)ncn1
Name:N-(3,5-dichloro-4-{[6-(methylamino)pyrimidin-4-yl]oxy}phenyl)-N'-[3-(trifluoromethyl)phenyl]urea
ChEMBL: CHEMBL4869303
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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