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BioLiP

PDB CCD ID: 8FI
Number of entries in BioLiP: 1
Chemical formula: C17 H14 F3 N3 O2
InChI: InChI=1S/C17H14F3N3O2/c18-17(19,20)10-5-6-13(12(9-10)16(24)25)21-8-7-15-11-3-1-2-4-14(11)22-23-15/h1-6,9,21H,7-8H2,(H,22,23)(H,24,25)
InChIKey: WSXHJABEUABMJU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c([nH]n2)CCNc3ccc(cc3C(=O)O)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1ccc(NCCc2[NH]nc3ccccc23)c(c1)C(=O)O
CACTVS 3.385OC(=O)c1cc(ccc1NCCc2[nH]nc3ccccc23)C(F)(F)F
Name:2-{[2-(2H-indazol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid
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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