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BioLiP

PDB CCD ID: 1NE
Number of entries in BioLiP: 3
Chemical formula: C17 H18 F3 N3 O
InChI: InChI=1S/C17H18F3N3O/c1-22(2)16(24)11-7-9-12(10-8-11)23-14-6-4-3-5-13(14)15(21-23)17(18,19)20/h7-10H,3-6H2,1-2H3
InChIKey: UDKLBQULCJTEOC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CN(C)C(=O)c1ccc(cc1)n2nc(c3CCCCc23)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1nn(c2c1CCCC2)c3ccc(C(=O)N(C)C)cc3
OpenEye OEToolkits 1.7.0CN(C)C(=O)c1ccc(cc1)n2c3c(c(n2)C(F)(F)F)CCCC3
Name:N,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOL-1-YL]BENZAMIDE
ChEMBL: CHEMBL1594422
ZINC: ZINC000000543809
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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