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BioLiP

PDB CCD ID: 018
Number of entries in BioLiP: 1
Chemical formula: C12 H9 F3 N2 O2 S
InChI: InChI=1S/C12H9F3N2O2S/c13-12(14,15)9-1-2-10(11(5-9)17(18)19)16-6-8-3-4-20-7-8/h1-5,7,16H,6H2
InChIKey: NGKHDSWSPXFWOE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04FC(F)(F)c1ccc(c([N+]([O-])=O)c1)NCc2ccsc2
OpenEye OEToolkits 1.5.0c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])NCc2ccsc2
CACTVS 3.341[O-][N+](=O)c1cc(ccc1NCc2cscc2)C(F)(F)F
Name:2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline
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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