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BioLiP

PDB CCD ID: M2I
Number of entries in BioLiP: 1
Chemical formula: C17 H12 F3 N5 O
InChI: InChI=1S/C17H12F3N5O/c18-17(19,20)11-5-3-4-10(8-11)16(26)25-9-13(15-21-23-24-22-15)12-6-1-2-7-14(12)25/h1-8,13H,9H2,(H,21,22,23,24)/t13-/m1/s1
InChIKey: ANOXZICGUBIZRA-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FC(F)(F)c1cccc(c1)C(=O)N2C[C@@H](c3[nH]nnn3)c4ccccc24
ACDLabs 12.01FC(F)(F)c1cccc(c1)C(=O)N1CC(c2nnn[NH]2)c2ccccc12
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(CN2C(=O)c3cccc(c3)C(F)(F)F)c4[nH]nnn4
CACTVS 3.385FC(F)(F)c1cccc(c1)C(=O)N2C[CH](c3[nH]nnn3)c4ccccc24
OpenEye OEToolkits 2.0.7c1ccc2c(c1)[C@@H](CN2C(=O)c3cccc(c3)C(F)(F)F)c4[nH]nnn4
Name:[(3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-indol-1-yl][3-(trifluoromethyl)phenyl]methanone
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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