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BioLiP

PDB CCD ID: XG3
Number of entries in BioLiP: 10
Chemical formula: C14 H9 Cl2 F3 N2 O2
InChI: InChI=1S/C14H9Cl2F3N2O2/c15-8-2-4-12(22)11(6-8)21-13(23)20-10-5-7(14(17,18)19)1-3-9(10)16/h1-6,22H,(H2,20,21,23)
InChIKey: OUDXRNQPVSMGDW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1C(F)(F)F)NC(=O)Nc2cc(ccc2O)Cl)Cl
CACTVS 3.385Oc1ccc(Cl)cc1NC(=O)Nc2cc(ccc2Cl)C(F)(F)F
ACDLabs 12.01Clc1ccc(cc1NC(=O)Nc1cc(Cl)ccc1O)C(F)(F)F
Name:N-(5-chloro-2-hydroxyphenyl)-N'-[2-chloro-5-(trifluoromethyl)phenyl]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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