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BioLiP

PDB CCD ID: P5Y
Number of entries in BioLiP: 2
Chemical formula: C25 H21 F3 N6 O3
InChI: InChI=1S/C25H21F3N6O3/c26-25(27,28)21-9-5-4-8-20(21)24(36)33(14-18-10-12-19(13-11-18)23(35)30-37)16-22-29-31-32-34(22)15-17-6-2-1-3-7-17/h1-13,37H,14-16H2,(H,30,35)
InChIKey: MEWDNULKAXEKII-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)Cn2c(nnn2)CN(Cc3ccc(cc3)C(=O)NO)C(=O)c4ccccc4C(F)(F)F
CACTVS 3.385ONC(=O)c1ccc(CN(Cc2nnnn2Cc3ccccc3)C(=O)c4ccccc4C(F)(F)F)cc1
ACDLabs 12.01c1(nnnn1Cc2ccccc2)CN(C(=O)c3c(cccc3)C(F)(F)F)Cc4ccc(C(=O)NO)cc4
Name:N-[(1-benzyl-1H-tetrazol-5-yl)methyl]-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-2-(trifluoromethyl)benzamide
ChEMBL: CHEMBL4800426
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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