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BioLiP

PDB CCD ID: MLX
Number of entries in BioLiP: 3
Chemical formula: C13 H13 Cl F3 N3 O4
InChI: InChI=1S/C13H13ClF3N3O4/c14-8-11(21)19(7-1-6-18-12(22)13(15,16)17)9-2-4-10(5-3-9)20(23)24/h2-5H,1,6-8H2,(H,18,22)
InChIKey: RPFLJHUKWQKWPO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385[O-][N+](=O)c1ccc(cc1)N(CCCNC(=O)C(F)(F)F)C(=O)CCl
OpenEye OEToolkits 2.0.7c1cc(ccc1N(CCCNC(=O)C(F)(F)F)C(=O)CCl)[N+](=O)[O-]
ACDLabs 12.01FC(F)(F)C(=O)NCCCN(C(=O)CCl)c1ccc(cc1)[N+]([O-])=O
Name:N-{3-[(2-chloro-acetyl)-(4-nitro-phenyl)-amino]-propyl}-2,2,2-trifluoro-acetamide
ChEMBL: CHEMBL1502738
ZINC: ZINC000004981065
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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