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BioLiP

PDB CCD ID: YQY
Number of entries in BioLiP: 1
Chemical formula: C17 H15 F3 I N3 O2
InChI: InChI=1S/C17H15F3IN3O2/c18-11-3-2-10(16(25)24-7-17(26,6-22)8-24)15(14(11)20)23-13-4-1-9(21)5-12(13)19/h1-5,23,26H,6-8,22H2
InChIKey: GLTAPZSWBNABCW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c2ccc(F)c(F)c2Nc1ccc(I)cc1F)N3CC(O)(CN)C3
OpenEye OEToolkits 1.9.2c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C3)(CN)O
CACTVS 3.385NCC1(O)CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F
Name:[3-(AMINOMETHYL)-3-OXIDANYL-AZETIDIN-1-YL]-[3,4-BIS(FLUORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AMINO]PHENYL]METHANONE
ChEMBL: CHEMBL2146888
ZINC: ZINC000060325246
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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