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BioLiP

PDB CCD ID: Y1Q
Number of entries in BioLiP: 1
Chemical formula: C22 H25 F3 N6 O4 S
InChI: InChI=1S/C22H25F3N6O4S/c1-15-27-29-31(28-15)14-17-13-18(22(23,24)25)5-3-16(17)4-10-21(32)30(2)11-12-35-19-6-8-20(9-7-19)36(26,33)34/h3,5-9,13H,4,10-12,14H2,1-2H3,(H2,26,33,34)
InChIKey: RBUHUBXITSEUQK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N(C)CCOc3ccc(cc3)S(=O)(=O)N)C(F)(F)F
CACTVS 3.385CN(CCOc1ccc(cc1)[S](N)(=O)=O)C(=O)CCc2ccc(cc2Cn3nnc(C)n3)C(F)(F)F
ACDLabs 12.01NS(=O)(=O)c1ccc(cc1)OCCN(C)C(=O)CCc1ccc(cc1Cn1nc(C)nn1)C(F)(F)F
Name:N-methyl-3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}-N-[2-(4-sulfamoylphenoxy)ethyl]propanamide
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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