data_JJA
# 
_chem_comp.id                                    JJA 
_chem_comp.name                                  "N-(phenylsulfonyl)-4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H26 N4 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-11-20 
_chem_comp.pdbx_modified_date                    2014-11-14 
_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                        530.595 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JJA 
_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        3WMH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
JJA O1  O1  O 0 1 N N N 22.765 65.982 15.205 6.685   -0.532 1.299  O1  JJA 1  
JJA O2  O2  O 0 1 N N N 22.055 68.116 16.106 7.262   -0.420 -1.130 O2  JJA 2  
JJA S3  S3  S 0 1 N N N 22.052 67.238 14.916 6.342   -0.656 -0.074 S3  JJA 3  
JJA C4  C4  C 0 1 Y N N 22.843 68.032 13.543 5.748   -2.301 -0.291 C4  JJA 4  
JJA C51 C51 C 0 1 Y N N 23.179 69.382 13.583 5.791   -2.893 -1.540 C51 JJA 5  
JJA C52 C52 C 0 1 Y N N 23.807 69.991 12.501 5.324   -4.183 -1.710 C52 JJA 6  
JJA C53 C53 C 0 1 Y N N 24.097 69.260 11.356 4.814   -4.881 -0.632 C53 JJA 7  
JJA C54 C54 C 0 1 Y N N 23.758 67.915 11.307 4.771   -4.290 0.617  C54 JJA 8  
JJA C55 C55 C 0 1 Y N N 23.139 67.305 12.389 5.243   -3.002 0.789  C55 JJA 9  
JJA N4  N4  N 0 1 N N N 20.508 66.942 14.468 5.063   0.364  -0.331 N4  JJA 10 
JJA C5  C5  C 0 1 N N N 19.500 66.399 15.311 4.007   0.345  0.506  C5  JJA 11 
JJA O91 O91 O 0 1 N N N 19.707 66.107 16.487 3.992   -0.423 1.449  O91 JJA 12 
JJA C6  C6  C 0 1 Y N N 18.162 66.204 14.705 2.867   1.255  0.277  C6  JJA 13 
JJA C7  C7  C 0 1 Y N N 17.978 66.410 13.336 1.774   1.240  1.146  C7  JJA 14 
JJA C8  C8  C 0 1 Y N N 16.705 66.219 12.757 0.713   2.091  0.930  C8  JJA 15 
JJA C9  C9  C 0 1 Y N N 15.644 65.821 13.598 0.729   2.963  -0.152 C9  JJA 16 
JJA C10 C10 C 0 1 Y N N 15.877 65.625 14.960 1.815   2.981  -1.019 C10 JJA 17 
JJA C11 C11 C 0 1 Y N N 17.112 65.816 15.487 2.882   2.137  -0.806 C11 JJA 18 
JJA O3  O3  O 0 1 N N N 14.387 65.619 13.089 -0.319  3.800  -0.362 O3  JJA 19 
JJA C12 C12 C 0 1 N N N 13.464 64.955 13.863 -0.237  4.671  -1.492 C12 JJA 20 
JJA C13 C13 C 0 1 N N N 12.252 64.357 13.229 -1.500  5.532  -1.565 C13 JJA 21 
JJA C14 C14 C 0 1 N N N 11.067 64.069 14.089 -1.412  6.464  -2.775 C14 JJA 22 
JJA C15 C15 C 0 1 N N N 16.485 66.441 11.293 -0.468  2.075  1.866  C15 JJA 23 
JJA N99 N99 N 0 1 N N N 16.787 67.729 10.745 -1.556  1.297  1.268  N99 JJA 24 
JJA C16 C16 C 0 1 N N N 15.775 68.578 10.184 -2.719  1.146  1.931  C16 JJA 25 
JJA O99 O99 O 0 1 N N N 14.600 68.228 10.127 -2.866  1.655  3.025  O99 JJA 26 
JJA C17 C17 C 0 1 Y N N 16.182 69.898 9.626  -3.817  0.361  1.327  C17 JJA 27 
JJA C18 C18 C 0 1 Y N N 17.401 69.987 8.968  -3.647  -0.228 0.073  C18 JJA 28 
JJA C19 C19 C 0 1 Y N N 17.809 71.187 8.424  -4.668  -0.964 -0.486 C19 JJA 29 
JJA C20 C20 C 0 1 Y N N 17.006 72.306 8.524  -5.872  -1.120 0.200  C20 JJA 30 
JJA C21 C21 C 0 1 Y N N 15.780 72.231 9.172  -6.044  -0.532 1.453  C21 JJA 31 
JJA C22 C22 C 0 1 Y N N 15.370 71.025 9.724  -5.023  0.204  2.014  C22 JJA 32 
JJA C23 C23 C 0 1 Y N N 17.496 73.581 7.929  -6.972  -1.912 -0.404 C23 JJA 33 
JJA N24 N24 N 0 1 Y N N 18.525 73.544 7.050  -6.791  -2.469 -1.593 N24 JJA 34 
JJA C25 C25 C 0 1 Y N N 19.005 74.675 6.502  -7.749  -3.185 -2.157 C25 JJA 35 
JJA C26 C26 C 0 1 Y N N 18.438 75.885 6.843  -8.953  -3.350 -1.488 C26 JJA 36 
JJA C27 C27 C 0 1 Y N N 17.392 75.914 7.745  -9.108  -2.754 -0.245 C27 JJA 37 
JJA N28 N28 N 0 1 Y N N 16.940 74.765 8.282  -8.111  -2.050 0.262  N28 JJA 38 
JJA H1  H1  H 0 1 N N N 22.950 69.963 14.464 6.189   -2.347 -2.382 H1  JJA 39 
JJA H2  H2  H 0 1 N N N 24.070 71.037 12.552 5.358   -4.645 -2.686 H2  JJA 40 
JJA H3  H3  H 0 1 N N N 24.581 69.733 10.514 4.450   -5.889 -0.765 H3  JJA 41 
JJA H4  H4  H 0 1 N N N 23.978 67.339 10.420 4.372   -4.835 1.459  H4  JJA 42 
JJA H5  H5  H 0 1 N N N 22.884 66.257 12.337 5.209   -2.540 1.764  H5  JJA 43 
JJA H6  H6  H 0 1 N N N 20.252 67.160 13.526 5.075   0.976  -1.083 H6  JJA 44 
JJA H7  H7  H 0 1 N N N 18.811 66.716 12.720 1.760   0.562  1.987  H7  JJA 45 
JJA H8  H8  H 0 1 N N N 15.065 65.318 15.602 1.824   3.661  -1.859 H8  JJA 46 
JJA H9  H9  H 0 1 N N N 17.268 65.658 16.544 3.728   2.155  -1.478 H9  JJA 47 
JJA H10 H10 H 0 1 N N N 14.000 64.134 14.362 0.637   5.315  -1.392 H10 JJA 48 
JJA H11 H11 H 0 1 N N N 13.107 65.672 14.617 -0.149  4.077  -2.402 H11 JJA 49 
JJA H12 H12 H 0 1 N N N 11.921 65.051 12.442 -2.373  4.888  -1.665 H12 JJA 50 
JJA H13 H13 H 0 1 N N N 12.561 63.405 12.772 -1.588  6.125  -0.655 H13 JJA 51 
JJA H14 H14 H 0 1 N N N 10.265 63.634 13.475 -2.312  7.077  -2.827 H14 JJA 52 
JJA H15 H15 H 0 1 N N N 11.351 63.357 14.878 -0.538  7.108  -2.675 H15 JJA 53 
JJA H16 H16 H 0 1 N N N 10.712 65.003 14.548 -1.324  5.871  -3.685 H16 JJA 54 
JJA H17 H17 H 0 1 N N N 15.422 66.243 11.090 -0.175  1.621  2.813  H17 JJA 55 
JJA H18 H18 H 0 1 N N N 17.104 65.707 10.756 -0.805  3.096  2.042  H18 JJA 56 
JJA H19 H19 H 0 1 N N N 17.735 68.048 10.753 -1.439  0.891  0.395  H19 JJA 57 
JJA H20 H20 H 0 1 N N N 18.032 69.114 8.882  -2.715  -0.107 -0.459 H20 JJA 58 
JJA H21 H21 H 0 1 N N N 18.761 71.252 7.918  -4.537  -1.420 -1.457 H21 JJA 59 
JJA H22 H22 H 0 1 N N N 15.150 73.105 9.246  -6.976  -0.653 1.983  H22 JJA 60 
JJA H23 H23 H 0 1 N N N 14.419 70.961 10.231 -5.154  0.655  2.986  H23 JJA 61 
JJA H24 H24 H 0 1 N N N 19.826 74.636 5.802  -7.596  -3.636 -3.126 H24 JJA 62 
JJA H25 H25 H 0 1 N N N 18.808 76.802 6.409  -9.752  -3.930 -1.925 H25 JJA 63 
JJA H26 H26 H 0 1 N N N 16.938 76.855 8.018  -10.033 -2.863 0.302  H26 JJA 64 
# 
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 
JJA C25 C26 DOUB Y N 1  
JJA C25 N24 SING Y N 2  
JJA C26 C27 SING Y N 3  
JJA N24 C23 DOUB Y N 4  
JJA C27 N28 DOUB Y N 5  
JJA C23 N28 SING Y N 6  
JJA C23 C20 SING N N 7  
JJA C19 C20 DOUB Y N 8  
JJA C19 C18 SING Y N 9  
JJA C20 C21 SING Y N 10 
JJA C18 C17 DOUB Y N 11 
JJA C21 C22 DOUB Y N 12 
JJA C17 C22 SING Y N 13 
JJA C17 C16 SING N N 14 
JJA O99 C16 DOUB N N 15 
JJA C16 N99 SING N N 16 
JJA N99 C15 SING N N 17 
JJA C15 C8  SING N N 18 
JJA C54 C53 DOUB Y N 19 
JJA C54 C55 SING Y N 20 
JJA C53 C52 SING Y N 21 
JJA C55 C4  DOUB Y N 22 
JJA C52 C51 DOUB Y N 23 
JJA C8  C7  SING Y N 24 
JJA C8  C9  DOUB Y N 25 
JJA O3  C9  SING N N 26 
JJA O3  C12 SING N N 27 
JJA C13 C12 SING N N 28 
JJA C13 C14 SING N N 29 
JJA C7  C6  DOUB Y N 30 
JJA C4  C51 SING Y N 31 
JJA C4  S3  SING N N 32 
JJA C9  C10 SING Y N 33 
JJA N4  S3  SING N N 34 
JJA N4  C5  SING N N 35 
JJA C6  C5  SING N N 36 
JJA C6  C11 SING Y N 37 
JJA S3  O1  DOUB N N 38 
JJA S3  O2  DOUB N N 39 
JJA C10 C11 DOUB Y N 40 
JJA C5  O91 DOUB N N 41 
JJA C51 H1  SING N N 42 
JJA C52 H2  SING N N 43 
JJA C53 H3  SING N N 44 
JJA C54 H4  SING N N 45 
JJA C55 H5  SING N N 46 
JJA N4  H6  SING N N 47 
JJA C7  H7  SING N N 48 
JJA C10 H8  SING N N 49 
JJA C11 H9  SING N N 50 
JJA C12 H10 SING N N 51 
JJA C12 H11 SING N N 52 
JJA C13 H12 SING N N 53 
JJA C13 H13 SING N N 54 
JJA C14 H14 SING N N 55 
JJA C14 H15 SING N N 56 
JJA C14 H16 SING N N 57 
JJA C15 H17 SING N N 58 
JJA C15 H18 SING N N 59 
JJA N99 H19 SING N N 60 
JJA C18 H20 SING N N 61 
JJA C19 H21 SING N N 62 
JJA C21 H22 SING N N 63 
JJA C22 H23 SING N N 64 
JJA C25 H24 SING N N 65 
JJA C26 H25 SING N N 66 
JJA C27 H26 SING N N 67 
# 
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 
JJA SMILES           ACDLabs              12.01 "O=S(=O)(c1ccccc1)NC(=O)c2cc(c(OCCC)cc2)CNC(=O)c4ccc(c3ncccn3)cc4"                                                                                                                      
JJA InChI            InChI                1.03  "InChI=1S/C28H26N4O5S/c1-2-17-37-25-14-13-22(28(34)32-38(35,36)24-7-4-3-5-8-24)18-23(25)19-31-27(33)21-11-9-20(10-12-21)26-29-15-6-16-30-26/h3-16,18H,2,17,19H2,1H3,(H,31,33)(H,32,34)" 
JJA InChIKey         InChI                1.03  QEJZUENJDZMHGE-UHFFFAOYSA-N                                                                                                                                                             
JJA SMILES_CANONICAL CACTVS               3.385 "CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C(=O)N[S](=O)(=O)c4ccccc4"                                                                                                                      
JJA SMILES           CACTVS               3.385 "CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C(=O)N[S](=O)(=O)c4ccccc4"                                                                                                                      
JJA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C(=O)NS(=O)(=O)c4ccccc4"                                                                                                                        
JJA SMILES           "OpenEye OEToolkits" 1.7.6 "CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C(=O)NS(=O)(=O)c4ccccc4"                                                                                                                        
# 
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 
JJA "SYSTEMATIC NAME" ACDLabs              12.01 "N-(phenylsulfonyl)-4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)benzamide"      
JJA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(phenylsulfonyl)-4-propoxy-3-[[(4-pyrimidin-2-ylphenyl)carbonylamino]methyl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JJA "Create component" 2013-11-20 PDBJ 
JJA "Initial release"  2014-11-19 RCSB 
# 
