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BioLiP

PDB CCD ID: XR6
Number of entries in BioLiP: 1
Chemical formula: C22 H22 F3 N5 O2
InChI: InChI=1S/C22H22F3N5O2/c1-16-26-28-30(27-16)15-18-14-19(22(23,24)25)10-8-17(18)9-11-21(31)29(2)12-13-32-20-6-4-3-5-7-20/h3-11,14H,12-13,15H2,1-2H3
InChIKey: QJWDIKALSPGBCU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nnn(n1)Cc2cc(ccc2/C=C/C(=O)N(C)CCOc3ccccc3)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1nnn(n1)Cc2cc(ccc2C=CC(=O)N(C)CCOc3ccccc3)C(F)(F)F
CACTVS 3.385CN(CCOc1ccccc1)C(=O)C=Cc2ccc(cc2Cn3nnc(C)n3)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cc(Cn2nc(C)nn2)c(cc1)/C=C/C(=O)N(C)CCOc1ccccc1
CACTVS 3.385CN(CCOc1ccccc1)C(=O)/C=C/c2ccc(cc2Cn3nnc(C)n3)C(F)(F)F
Name:(2E)-N-methyl-3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}-N-(2-phenoxyethyl)prop-2-enamide
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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