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BioLiP

PDB CCD ID: WJX
Number of entries in BioLiP: 3
Chemical formula: C26 H34 F3 N7 O4 S
InChI: InChI=1S/C26H34F3N7O4S/c1-16-12-25(5,6)35(13-16)22-18(23(37)33-41(38,39)19-14-34(7)31-17(19)2)8-9-20(30-22)36-11-10-21(32-36)40-15-24(3,4)26(27,28)29/h8-11,14,16H,12-13,15H2,1-7H3,(H,33,37)/t16-/m0/s1
InChIKey: MVRHVFSOIWFBTE-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CN(c2nc(ccc2C(=O)N[S](=O)(=O)c3cn(C)nc3C)n4ccc(OCC(C)(C)C(F)(F)F)n4)C(C)(C)C1
CACTVS 3.385C[C@@H]1CN(c2nc(ccc2C(=O)N[S](=O)(=O)c3cn(C)nc3C)n4ccc(OCC(C)(C)C(F)(F)F)n4)C(C)(C)C1
OpenEye OEToolkits 2.0.7Cc1c(cn(n1)C)S(=O)(=O)NC(=O)c2ccc(nc2N3C[C@H](CC3(C)C)C)n4ccc(n4)OCC(C)(C)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1c(cn(n1)C)S(=O)(=O)NC(=O)c2ccc(nc2N3CC(CC3(C)C)C)n4ccc(n4)OCC(C)(C)C(F)(F)F
ACDLabs 12.01O=S(=O)(NC(=O)c1ccc(nc1N1CC(C)CC1(C)C)n1ccc(OCC(C)(C)C(F)(F)F)n1)c1cn(C)nc1C
Name:(6P)-N-(1,3-dimethyl-1H-pyrazole-4-sulfonyl)-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;
Elexacaftor
ChEMBL: CHEMBL4298128
DrugBank: DB15444
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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