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BioLiP

PDB CCD ID: T1Q
Number of entries in BioLiP: 2
Chemical formula: C20 H23 F2 N5 O4 S
InChI: InChI=1S/C20H23F2N5O4S/c1-3-9-32(30,31)26-15-6-5-14(21)16(17(15)22)13-10-12-11-24-20(23-7-4-8-28)25-18(12)27(2)19(13)29/h5-6,10-11,26,28H,3-4,7-9H2,1-2H3,(H,23,24,25)
InChIKey: HCWAUGCXCGOSNN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C2=Cc3cnc(NCCCO)nc3N(C)C2=O
OpenEye OEToolkits 1.7.6CCCS(=O)(=O)Nc1ccc(c(c1F)C2=Cc3cnc(nc3N(C2=O)C)NCCCO)F
ACDLabs 12.01O=S(=O)(Nc3ccc(F)c(C2=Cc1c(nc(nc1)NCCCO)N(C2=O)C)c3F)CCC
Name:N-(2,4-difluoro-3-{2-[(3-hydroxypropyl)amino]-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl}phenyl)propane-1-sulfonamide
ChEMBL: CHEMBL2023498
ZINC: ZINC000084616404
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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