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BioLiP

PDB CCD ID: XA0
Number of entries in BioLiP: 1
Chemical formula: C14 H9 Cl F3 N3 O3
InChI: InChI=1S/C14H9ClF3N3O3/c15-8-4-11(7(14(19)22)3-12(8)21(23)24)20-5-6-1-9(16)13(18)10(17)2-6/h1-4,20H,5H2,(H2,19,22)
InChIKey: NORJUSOCNUXTJH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NC(=O)c1cc(c(Cl)cc1NCc2cc(F)c(F)c(F)c2)[N+]([O-])=O
ACDLabs 12.01O=[N+]([O-])c1cc(c(cc1Cl)NCc2cc(F)c(F)c(F)c2)C(=O)N
OpenEye OEToolkits 1.7.0c1c(cc(c(c1F)F)F)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-])Cl
Name:4-chloro-5-nitro-2-[(3,4,5-trifluorobenzyl)amino]benzamide
ZINC: ZINC000095920646
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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