data_2QF
# 
_chem_comp.id                                    2QF 
_chem_comp.name                                  "N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}indolizine-7-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H16 F2 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-01-13 
_chem_comp.pdbx_modified_date                    2014-06-13 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        426.436 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2QF 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4O10 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
2QF C4  C4  C 0 1 Y N N 15.739 9.998  5.675  -6.370  1.161  -0.000 C4  2QF 1  
2QF C5  C5  C 0 1 Y N N 15.215 10.610 4.542  -5.098  0.609  0.000  C5  2QF 2  
2QF C6  C6  C 0 1 Y N N 14.102 11.532 4.676  -4.965  -0.851 -0.000 C6  2QF 3  
2QF C7  C7  C 0 1 Y N N 13.588 11.766 5.879  -6.066  -1.619 -0.001 C7  2QF 4  
2QF C10 C10 C 0 1 N N N 15.758 10.361 3.206  -3.905  1.472  0.001  C10 2QF 5  
2QF N12 N12 N 0 1 N N N 16.833 9.584  3.126  -2.675  0.920  0.001  N12 2QF 6  
2QF C13 C13 C 0 1 N N N 17.328 9.367  1.773  -1.487  1.778  0.002  C13 2QF 7  
2QF C15 C15 C 0 1 Y N N 15.888 7.349  1.460  0.321   0.528  -1.195 C15 2QF 8  
2QF C17 C17 C 0 1 Y N N 14.955 6.742  -0.668 2.022   -0.656 0.003  C17 2QF 9  
2QF C24 C24 C 0 1 Y N N 15.763 5.017  -3.725 5.404   -0.157 1.196  C24 2QF 10 
2QF C26 C26 C 0 1 Y N N 17.826 3.712  -3.571 7.037   1.124  -0.005 C26 2QF 11 
2QF C28 C28 C 0 1 Y N N 16.445 4.097  -1.636 5.402   -0.162 -1.199 C28 2QF 12 
2QF C1  C1  C 0 1 Y N N 14.451 10.537 9.066  -9.500  -0.663 -0.004 C1  2QF 13 
2QF C2  C2  C 0 1 Y N N 15.389 9.913  8.233  -8.850  0.570  0.003  C2  2QF 14 
2QF C3  C3  C 0 1 Y N N 15.151 10.314 6.929  -7.486  0.309  -0.002 C3  2QF 15 
2QF N8  N8  N 0 1 Y N N 14.085 11.184 7.008  -7.323  -1.061 -0.002 N8  2QF 16 
2QF C9  C9  C 0 1 Y N N 13.658 11.332 8.297  -8.555  -1.637 -0.004 C9  2QF 17 
2QF O11 O11 O 0 1 N N N 15.226 10.830 2.192  -4.029  2.682  0.002  O11 2QF 18 
2QF C14 C14 C 0 1 Y N N 16.464 8.469  0.941  -0.248  0.921  0.002  C14 2QF 19 
2QF C16 C16 C 0 1 Y N N 15.145 6.493  0.682  1.454   -0.263 -1.194 C16 2QF 20 
2QF C18 C18 C 0 1 Y N N 15.551 7.876  -1.211 1.457   -0.258 1.200  C18 2QF 21 
2QF C19 C19 C 0 1 Y N N 16.295 8.731  -0.413 0.320   0.528  1.200  C19 2QF 22 
2QF S20 S20 S 0 1 N N N 14.073 5.548  -1.617 3.467   -1.665 0.003  S20 2QF 23 
2QF O21 O21 O 0 1 N N N 13.539 4.522  -0.759 3.486   -2.339 1.254  O21 2QF 24 
2QF O22 O22 O 0 1 N N N 13.272 6.186  -2.607 3.484   -2.343 -1.246 O22 2QF 25 
2QF C23 C23 C 0 1 Y N N 15.510 4.825  -2.379 4.858   -0.583 -0.000 C23 2QF 26 
2QF C25 C25 C 0 1 Y N N 16.903 4.449  -4.294 6.495   0.697  1.195  C25 2QF 27 
2QF C27 C27 C 0 1 Y N N 17.592 3.545  -2.206 6.489   0.697  -1.202 C27 2QF 28 
2QF F29 F29 F 0 1 N N N 18.474 2.843  -1.454 7.014   1.117  -2.374 F29 2QF 29 
2QF F30 F30 F 0 1 N N N 17.109 4.646  -5.614 7.028   1.113  2.364  F30 2QF 30 
2QF H1  H1  H 0 1 N N N 16.565 9.306  5.604  -6.500  2.234  0.004  H1  2QF 31 
2QF H2  H2  H 0 1 N N N 13.695 12.024 3.805  -3.986  -1.306 0.000  H2  2QF 32 
2QF H3  H3  H 0 1 N N N 12.748 12.440 5.966  -5.962  -2.694 -0.002 H3  2QF 33 
2QF H4  H4  H 0 1 N N N 17.268 9.180  3.931  -2.576  -0.045 0.001  H4  2QF 34 
2QF H5  H5  H 0 1 N N N 18.330 8.917  1.840  -1.494  2.408  -0.888 H5  2QF 35 
2QF H6  H6  H 0 1 N N N 17.397 10.343 1.270  -1.494  2.408  0.892  H6  2QF 36 
2QF H7  H7  H 0 1 N N N 16.018 7.128  2.509  -0.123  0.836  -2.130 H7  2QF 37 
2QF H8  H8  H 0 1 N N N 15.085 5.601  -4.330 4.978   -0.487 2.132  H8  2QF 38 
2QF H9  H9  H 0 1 N N N 18.695 3.282  -4.047 7.885   1.793  -0.007 H9  2QF 39 
2QF H10 H10 H 0 1 N N N 16.272 3.957  -0.579 4.975   -0.495 -2.133 H10 2QF 40 
2QF H11 H11 H 0 1 N N N 14.371 10.409 10.135 -10.569 -0.817 -0.003 H11 2QF 41 
2QF H12 H12 H 0 1 N N N 16.166 9.234  8.553  -9.318  1.543  0.010  H12 2QF 42 
2QF H13 H13 H 0 1 N N N 12.848 11.959 8.640  -8.750  -2.699 -0.004 H13 2QF 43 
2QF H14 H14 H 0 1 N N N 14.703 5.615  1.129  1.896   -0.574 -2.130 H14 2QF 44 
2QF H15 H15 H 0 1 N N N 15.433 8.092  -2.263 1.901   -0.566 2.135  H15 2QF 45 
2QF H16 H16 H 0 1 N N N 16.748 9.610  -0.848 -0.122  0.839  2.135  H16 2QF 46 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
2QF F30 C25 SING N N 1  
2QF C25 C24 DOUB Y N 2  
2QF C25 C26 SING Y N 3  
2QF C24 C23 SING Y N 4  
2QF C26 C27 DOUB Y N 5  
2QF O22 S20 DOUB N N 6  
2QF C23 C28 DOUB Y N 7  
2QF C23 S20 SING N N 8  
2QF C27 C28 SING Y N 9  
2QF C27 F29 SING N N 10 
2QF S20 O21 DOUB N N 11 
2QF S20 C17 SING N N 12 
2QF C18 C17 DOUB Y N 13 
2QF C18 C19 SING Y N 14 
2QF C17 C16 SING Y N 15 
2QF C19 C14 DOUB Y N 16 
2QF C16 C15 DOUB Y N 17 
2QF C14 C15 SING Y N 18 
2QF C14 C13 SING N N 19 
2QF C13 N12 SING N N 20 
2QF O11 C10 DOUB N N 21 
2QF N12 C10 SING N N 22 
2QF C10 C5  SING N N 23 
2QF C5  C6  SING Y N 24 
2QF C5  C4  DOUB Y N 25 
2QF C6  C7  DOUB Y N 26 
2QF C4  C3  SING Y N 27 
2QF C7  N8  SING Y N 28 
2QF C3  N8  SING Y N 29 
2QF C3  C2  DOUB Y N 30 
2QF N8  C9  SING Y N 31 
2QF C2  C1  SING Y N 32 
2QF C9  C1  DOUB Y N 33 
2QF C4  H1  SING N N 34 
2QF C6  H2  SING N N 35 
2QF C7  H3  SING N N 36 
2QF N12 H4  SING N N 37 
2QF C13 H5  SING N N 38 
2QF C13 H6  SING N N 39 
2QF C15 H7  SING N N 40 
2QF C24 H8  SING N N 41 
2QF C26 H9  SING N N 42 
2QF C28 H10 SING N N 43 
2QF C1  H11 SING N N 44 
2QF C2  H12 SING N N 45 
2QF C9  H13 SING N N 46 
2QF C16 H14 SING N N 47 
2QF C18 H15 SING N N 48 
2QF C19 H16 SING N N 49 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
2QF SMILES           ACDLabs              12.01 "Fc1cc(cc(F)c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c4cc3cccn3cc4"                                                                                      
2QF InChI            InChI                1.03  "InChI=1S/C22H16F2N2O3S/c23-17-11-18(24)13-21(12-17)30(28,29)20-5-3-15(4-6-20)14-25-22(27)16-7-9-26-8-1-2-19(26)10-16/h1-13H,14H2,(H,25,27)" 
2QF InChIKey         InChI                1.03  XVCMNEXVVACQMR-UHFFFAOYSA-N                                                                                                                  
2QF SMILES_CANONICAL CACTVS               3.385 "Fc1cc(F)cc(c1)[S](=O)(=O)c2ccc(CNC(=O)c3ccn4cccc4c3)cc2"                                                                                    
2QF SMILES           CACTVS               3.385 "Fc1cc(F)cc(c1)[S](=O)(=O)c2ccc(CNC(=O)c3ccn4cccc4c3)cc2"                                                                                    
2QF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2cc(ccn2c1)C(=O)NCc3ccc(cc3)S(=O)(=O)c4cc(cc(c4)F)F"                                                                                    
2QF SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc2cc(ccn2c1)C(=O)NCc3ccc(cc3)S(=O)(=O)c4cc(cc(c4)F)F"                                                                                    
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
2QF "SYSTEMATIC NAME" ACDLabs              12.01 "N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}indolizine-7-carboxamide"             
2QF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[[4-[3,5-bis(fluoranyl)phenyl]sulfonylphenyl]methyl]indolizine-7-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2QF "Create component" 2014-01-13 RCSB 
2QF "Initial release"  2014-06-18 RCSB 
# 
