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BioLiP

PDB CCD ID: 0T5
Number of entries in BioLiP: 1
Chemical formula: C16 H13 F3 N2 O3
InChI: InChI=1S/C16H13F3N2O3/c1-10(11-5-3-2-4-6-11)20-15(22)12-7-13(16(17,18)19)9-14(8-12)21(23)24/h2-10H,1H3,(H,20,22)/t10-/m1/s1
InChIKey: QAAMVEKRZCRHQM-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[C@@H](NC(=O)c1cc(cc(c1)C(F)(F)F)[N+]([O-])=O)c2ccccc2
OpenEye OEToolkits 1.7.6CC(c1ccccc1)NC(=O)c2cc(cc(c2)[N+](=O)[O-])C(F)(F)F
ACDLabs 12.01O=[N+]([O-])c1cc(cc(c1)C(F)(F)F)C(=O)NC(c2ccccc2)C
CACTVS 3.370C[CH](NC(=O)c1cc(cc(c1)C(F)(F)F)[N+]([O-])=O)c2ccccc2
Name:3-nitro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide
ChEMBL: CHEMBL3262461
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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