data_904
# 
_chem_comp.id                                    904 
_chem_comp.name                                  
;N'-(3-{[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)-N-ethyl-N-methylsulfuric diamide
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H22 F2 N6 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-04-11 
_chem_comp.pdbx_modified_date                    2015-10-23 
_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                        512.532 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     904 
_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        4K04 
_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 
904 S1  S1  S 0 1 N N N -4.763 -3.770 -20.429 -6.475 -0.418 0.795  S1  904 1  
904 C2  C2  C 0 1 Y N N 2.240  -1.697 -19.581 0.419  1.486  -0.033 C2  904 2  
904 C3  C3  C 0 1 N N N 1.460  -2.091 -20.742 -0.361 0.326  -0.482 C3  904 3  
904 C4  C4  C 0 1 Y N N 0.005  -1.884 -20.742 -1.808 0.466  -0.742 C4  904 4  
904 C5  C5  C 0 1 Y N N 3.661  -1.754 -19.421 1.880  1.549  0.156  C5  904 5  
904 N6  N6  N 0 1 N N N -3.072 -3.953 -20.599 -5.009 0.294  1.088  N6  904 6  
904 C8  C8  C 0 1 Y N N 1.736  -1.191 -18.399 -0.062 2.723  0.288  C8  904 7  
904 C10 C10 C 0 1 Y N N -2.237 -2.790 -20.671 -4.085 0.446  0.047  C10 904 8  
904 C11 C11 C 0 1 Y N N -0.858 -2.971 -20.674 -2.726 0.313  0.301  C11 904 9  
904 C12 C12 C 0 1 Y N N 3.951  -1.278 -18.152 2.160  2.858  0.587  C12 904 10 
904 N13 N13 N 0 1 Y N N 2.777  -0.943 -17.549 0.961  3.532  0.653  N13 904 11 
904 C15 C15 C 0 1 Y N N 9.484  -3.188 -21.871 7.438  -1.533 -0.138 C15 904 12 
904 C16 C16 C 0 1 Y N N 4.757  -2.157 -20.208 2.918  0.637  -0.001 C16 904 13 
904 N18 N18 N 0 1 Y N N 5.155  -1.153 -17.581 3.412  3.218  0.841  N18 904 14 
904 N19 N19 N 0 1 Y N N 9.531  -2.058 -21.136 6.225  -1.971 -0.412 N19 904 15 
904 N20 N20 N 0 1 Y N N 8.391  -3.979 -21.945 7.662  -0.298 0.264  N20 904 16 
904 C21 C21 C 0 1 N N N 10.712 -3.578 -22.646 8.604  -2.477 -0.283 C21 904 17 
904 C23 C23 C 0 1 Y N N 6.055  -2.059 -19.684 4.215  1.067  0.280  C23 904 18 
904 N24 N24 N 0 1 N N N -4.913 -3.028 -18.896 -6.186 -2.012 0.453  N24 904 19 
904 C25 C25 C 0 1 N N N 12.025 -3.767 -21.928 9.442  -2.761 0.965  C25 904 20 
904 C28 C28 C 0 1 N N N 11.830 -2.580 -22.819 10.010 -1.887 -0.154 C28 904 21 
904 C31 C31 C 0 1 Y N N 7.242  -2.458 -20.449 5.364  0.140  0.131  C31 904 22 
904 C32 C32 C 0 1 Y N N -0.521 -0.599 -20.809 -2.266 0.758  -2.032 C32 904 23 
904 O33 O33 O 0 1 N N N -5.325 -5.102 -20.343 -7.185 -0.394 2.026  O33 904 24 
904 O34 O34 O 0 1 N N N -5.272 -2.865 -21.433 -6.973 0.166  -0.400 O34 904 25 
904 O35 O35 O 0 1 N N N 1.960  -2.603 -21.733 0.184  -0.750 -0.640 O35 904 26 
904 C36 C36 C 0 1 Y N N 7.307  -3.595 -21.235 6.667  0.560  0.410  C36 904 27 
904 C38 C38 C 0 1 Y N N 8.416  -1.728 -20.449 5.173  -1.178 -0.292 C38 904 28 
904 C40 C40 C 0 1 Y N N 6.163  -1.556 -18.386 4.417  2.382  0.703  C40 904 29 
904 C42 C42 C 0 1 Y N N -2.754 -1.496 -20.740 -4.527 0.731  -1.238 C42 904 30 
904 C44 C44 C 0 1 Y N N -1.894 -0.399 -20.809 -3.620 0.888  -2.270 C44 904 31 
904 F46 F46 F 0 1 N N N -0.359 -4.208 -20.609 -2.294 0.036  1.551  F46 904 32 
904 F47 F47 F 0 1 N N N 0.287  0.463  -20.876 -1.383 0.913  -3.043 F47 904 33 
904 C48 C48 C 0 1 N N N -4.366 -3.671 -17.674 -5.951 -2.433 -0.931 C48 904 34 
904 C51 C51 C 0 1 N N N -5.988 -2.047 -18.638 -6.166 -3.002 1.533  C51 904 35 
904 C55 C55 C 0 1 N N N -4.154 -2.685 -16.544 -4.446 -2.480 -1.200 C55 904 36 
904 H1  H1  H 0 1 N N N -2.919 -4.473 -21.440 -4.791 0.606  1.980  H1  904 37 
904 H2  H2  H 0 1 N N N 0.692  -1.020 -18.182 -1.102 3.012  0.255  H2  904 38 
904 H3  H3  H 0 1 N N N 2.690  -0.572 -16.625 0.863  4.458  0.923  H3  904 39 
904 H4  H4  H 0 1 N N N 4.600  -2.538 -21.206 2.727  -0.374 -0.331 H4  904 40 
904 H5  H5  H 0 1 N N N 10.540 -4.248 -23.501 8.463  -3.293 -0.991 H5  904 41 
904 H6  H6  H 0 1 N N N 12.706 -4.576 -22.232 9.150  -2.266 1.891  H6  904 42 
904 H7  H7  H 0 1 N N N 12.079 -3.632 -20.838 9.852  -3.765 1.078  H7  904 43 
904 H8  H8  H 0 1 N N N 12.368 -2.518 -23.777 10.794 -2.315 -0.779 H8  904 44 
904 H9  H9  H 0 1 N N N 11.741 -1.574 -22.383 10.091 -0.816 0.035  H9  904 45 
904 H10 H10 H 0 1 N N N 6.428  -4.221 -21.285 6.858  1.571  0.740  H10 904 46 
904 H11 H11 H 0 1 N N N 8.444  -0.826 -19.855 4.183  -1.543 -0.519 H11 904 47 
904 H12 H12 H 0 1 N N N 7.161  -1.481 -17.981 5.419  2.719  0.922  H12 904 48 
904 H13 H13 H 0 1 N N N -3.823 -1.343 -20.740 -5.585 0.835  -1.431 H13 904 49 
904 H14 H14 H 0 1 N N N -2.296 0.602  -20.862 -3.972 1.113  -3.266 H14 904 50 
904 H15 H15 H 0 1 N N N -5.070 -4.446 -17.338 -6.379 -3.423 -1.087 H15 904 51 
904 H16 H16 H 0 1 N N N -3.400 -4.136 -17.922 -6.420 -1.722 -1.611 H16 904 52 
904 H17 H17 H 0 1 N N N -5.915 -1.687 -17.601 -7.169 -3.403 1.677  H17 904 53 
904 H18 H18 H 0 1 N N N -5.883 -1.198 -19.329 -5.485 -3.811 1.271  H18 904 54 
904 H19 H19 H 0 1 N N N -6.966 -2.526 -18.792 -5.829 -2.527 2.454  H19 904 55 
904 H20 H20 H 0 1 N N N -3.749 -3.212 -15.668 -4.017 -1.490 -1.044 H20 904 56 
904 H21 H21 H 0 1 N N N -3.444 -1.908 -16.864 -3.977 -3.191 -0.520 H21 904 57 
904 H22 H22 H 0 1 N N N -5.114 -2.218 -16.280 -4.271 -2.793 -2.230 H22 904 58 
# 
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 
904 C28 C21 SING N N 1  
904 C28 C25 SING N N 2  
904 C21 C25 SING N N 3  
904 C21 C15 SING N N 4  
904 N20 C15 DOUB Y N 5  
904 N20 C36 SING Y N 6  
904 C15 N19 SING Y N 7  
904 O35 C3  DOUB N N 8  
904 O34 S1  DOUB N N 9  
904 C36 C31 DOUB Y N 10 
904 N19 C38 DOUB Y N 11 
904 F47 C32 SING N N 12 
904 C32 C44 DOUB Y N 13 
904 C32 C4  SING Y N 14 
904 C44 C42 SING Y N 15 
904 C3  C4  SING N N 16 
904 C3  C2  SING N N 17 
904 C4  C11 DOUB Y N 18 
904 C42 C10 DOUB Y N 19 
904 C11 C10 SING Y N 20 
904 C11 F46 SING N N 21 
904 C10 N6  SING N N 22 
904 N6  S1  SING N N 23 
904 C38 C31 SING Y N 24 
904 C31 C23 SING N N 25 
904 S1  O33 DOUB N N 26 
904 S1  N24 SING N N 27 
904 C16 C23 DOUB Y N 28 
904 C16 C5  SING Y N 29 
904 C23 C40 SING Y N 30 
904 C2  C5  SING Y N 31 
904 C2  C8  DOUB Y N 32 
904 C5  C12 DOUB Y N 33 
904 N24 C51 SING N N 34 
904 N24 C48 SING N N 35 
904 C8  N13 SING Y N 36 
904 C40 N18 DOUB Y N 37 
904 C12 N18 SING Y N 38 
904 C12 N13 SING Y N 39 
904 C48 C55 SING N N 40 
904 N6  H1  SING N N 41 
904 C8  H2  SING N N 42 
904 N13 H3  SING N N 43 
904 C16 H4  SING N N 44 
904 C21 H5  SING N N 45 
904 C25 H6  SING N N 46 
904 C25 H7  SING N N 47 
904 C28 H8  SING N N 48 
904 C28 H9  SING N N 49 
904 C36 H10 SING N N 50 
904 C38 H11 SING N N 51 
904 C40 H12 SING N N 52 
904 C42 H13 SING N N 53 
904 C44 H14 SING N N 54 
904 C48 H15 SING N N 55 
904 C48 H16 SING N N 56 
904 C51 H17 SING N N 57 
904 C51 H18 SING N N 58 
904 C51 H19 SING N N 59 
904 C55 H20 SING N N 60 
904 C55 H21 SING N N 61 
904 C55 H22 SING N N 62 
# 
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 
904 SMILES           ACDLabs              12.01 "O=S(=O)(N(CC)C)Nc1ccc(F)c(c1F)C(=O)c3c2cc(cnc2nc3)c4cnc(nc4)C5CC5"                                                                                                         
904 InChI            InChI                1.03  "InChI=1S/C24H22F2N6O3S/c1-3-32(2)36(34,35)31-19-7-6-18(25)20(21(19)26)22(33)17-12-30-24-16(17)8-14(9-29-24)15-10-27-23(28-11-15)13-4-5-13/h6-13,31H,3-5H2,1-2H3,(H,29,30)" 
904 InChIKey         InChI                1.03  DKNZQPXIIHLUHU-UHFFFAOYSA-N                                                                                                                                                 
904 SMILES_CANONICAL CACTVS               3.370 "CCN(C)[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4cnc(nc4)C5CC5"                                                                                                    
904 SMILES           CACTVS               3.370 "CCN(C)[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4cnc(nc4)C5CC5"                                                                                                    
904 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCN(C)S(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4cnc(nc4)C5CC5)F"                                                                                                      
904 SMILES           "OpenEye OEToolkits" 1.7.6 "CCN(C)S(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4cnc(nc4)C5CC5)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 
904 "SYSTEMATIC NAME" ACDLabs              12.01 
;N'-(3-{[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)-N-ethyl-N-methylsulfuric diamide
;
904 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-(2-cyclopropylpyrimidin-5-yl)-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-bis(fluoranyl)phenyl]carbonyl-1H-pyrrolo[2,3-b]pyridine"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
904 "Create component" 2013-04-11 RCSB 
904 "Initial release"  2015-10-28 RCSB 
# 
