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BioLiP

PDB CCD ID: V1X
Number of entries in BioLiP: 1
Chemical formula: C17 H14 Cl2 F3 N3 O4
InChI: InChI=1S/C17H14Cl2F3N3O4/c18-8-5-12(19)10(3-4-26)13(6-8)24-16(28)25-14-7-9(29-17(20,21)22)1-2-11(14)15(23)27/h1-2,5-7,26H,3-4H2,(H2,23,27)(H2,24,25,28)
InChIKey: ZBQIFPAPLDHKHL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1OC(F)(F)F)NC(=O)Nc2cc(cc(c2CCO)Cl)Cl)C(=O)N
CACTVS 3.385NC(=O)c1ccc(OC(F)(F)F)cc1NC(=O)Nc2cc(Cl)cc(Cl)c2CCO
Name:2-[[3,5-bis(chloranyl)-2-(2-hydroxyethyl)phenyl]carbamoylamino]-4-(trifluoromethyloxy)benzamide;
2-[[3,5-dichloro-2-(2-hydroxyethyl)phenyl]carbamoylamino]-4-(trifluoromethoxy)benzamide
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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