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BioLiP Library

PDB CCD ID: FRT
Number of entries in BioLiP: 1
Chemical formula: C20 H26 N6 O3 S
InChI: InChI=1S/C20H26N6O3S/c1-14(2)26-15(3)22-13-19(26)18-9-10-21-20(25-18)24-16-5-7-17(8-6-16)30(27,28)23-11-12-29-4/h5-10,13-14,23H,11-12H2,1-4H3,(H,21,24,25)
InChIKey: LDXLQEXLXZCYSR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ncc(n1C(C)C)c2ccnc(n2)Nc3ccc(cc3)S(=O)(=O)NCCOC
CACTVS 3.341COCCN[S](=O)(=O)c1ccc(Nc2nccc(n2)c3cnc(C)n3C(C)C)cc1
ACDLabs 10.04O=S(=O)(NCCOC)c1ccc(cc1)Nc2nccc(n2)c3cnc(n3C(C)C)C
Name:N-(2-METHOXYETHYL)-4-({4-[2-METHYL-1-(1-METHYLETHYL)-1H-IMIDAZOL-5-YL]PYRIMIDIN-2-YL}AMINO)BENZENESULFONAMIDE
ChEMBL: CHEMBL478409
DrugBank: DB07790
ZINC: ZINC000038995985
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)(download the PDF file).
  • 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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