SEQ2FUN

BioLiP

PDB CCD ID: A1AEN
Number of entries in BioLiP: 2
Chemical formula: C25 H21 F3 N6 O3 S
InChI: InChI=1S/C25H21F3N6O3S/c26-16-5-6-34(12-16)38(36,37)33-20-4-3-19(27)21(22(20)28)23(35)18-11-32-25-17(18)7-14(8-31-25)15-9-29-24(30-10-15)13-1-2-13/h3-4,7-11,13,16,33H,1-2,5-6,12H2,(H,31,32)/t16-/m0/s1
InChIKey: YYACLQUDUDXAPA-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385F[C@H]1CCN(C1)[S](=O)(=O)Nc2ccc(F)c(c2F)C(=O)c3c[nH]c4ncc(cc34)c5cnc(nc5)C6CC6
OpenEye OEToolkits 2.0.7c1cc(c(c(c1NS(=O)(=O)N2CC[C@@H](C2)F)F)C(=O)c3c[nH]c4c3cc(cn4)c5cnc(nc5)C6CC6)F
CACTVS 3.385F[CH]1CCN(C1)[S](=O)(=O)Nc2ccc(F)c(c2F)C(=O)c3c[nH]c4ncc(cc34)c5cnc(nc5)C6CC6
ACDLabs 12.01O=S(=O)(Nc1ccc(F)c(C(=O)c2c[NH]c3ncc(cc32)c2cnc(nc2)C2CC2)c1F)N1CCC(F)C1
OpenEye OEToolkits 2.0.7c1cc(c(c(c1NS(=O)(=O)N2CCC(C2)F)F)C(=O)c3c[nH]c4c3cc(cn4)c5cnc(nc5)C6CC6)F
Name:(3S)-N-{3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl}-3-fluoropyrrolidine-1-sulfonamide
ChEMBL: CHEMBL4211715
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).