data_7MA
# 
_chem_comp.id                                    7MA 
_chem_comp.name                                  "N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-N-(pyridin-3-ylmethyl)ethanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H26 N4 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-11-30 
_chem_comp.pdbx_modified_date                    2017-11-24 
_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                        454.542 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7MA 
_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        5WQC 
_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 
7MA C10 C1  C 0 1 Y N N -27.910 1.910  -5.254  -4.499 0.787  0.890  C10 7MA 1  
7MA C13 C2  C 0 1 N N N -24.724 2.549  -10.457 -0.292 -1.241 -0.425 C13 7MA 2  
7MA C15 C3  C 0 1 Y N N -23.140 4.430  -9.453  0.832  0.948  -0.105 C15 7MA 3  
7MA C20 C4  C 0 1 Y N N -22.911 5.641  -10.199 0.279  1.468  -1.274 C20 7MA 4  
7MA C22 C5  C 0 1 N N N -22.261 7.606  -5.891  1.715  5.744  0.267  C22 7MA 5  
7MA C26 C6  C 0 1 Y N N -20.921 3.328  -11.707 3.453  -1.079 0.224  C26 7MA 6  
7MA C28 C7  C 0 1 Y N N -20.528 4.194  -13.934 5.711  -0.307 0.024  C28 7MA 7  
7MA C32 C8  C 0 1 N N N -19.575 4.194  -9.740  2.423  -2.562 -1.509 C32 7MA 8  
7MA C31 C9  C 0 1 Y N N -19.939 4.158  -11.202 3.583  -1.767 -0.968 C31 7MA 9  
7MA C30 C10 C 0 1 Y N N -19.239 5.014  -12.074 4.777  -1.724 -1.665 C30 7MA 10 
7MA C29 C11 C 0 1 Y N N -19.550 5.013  -13.450 5.840  -0.994 -1.168 C29 7MA 11 
7MA C27 C12 C 0 1 Y N N -21.239 3.337  -13.071 4.516  -0.344 0.717  C27 7MA 12 
7MA S23 S1  S 0 1 N N N -21.938 2.162  -10.630 1.932  -1.133 1.111  S23 7MA 13 
7MA O24 O1  O 0 1 N N N -22.367 0.873  -11.547 1.578  -2.505 1.218  O24 7MA 14 
7MA O25 O2  O 0 1 N N N -21.096 1.696  -9.335  2.094  -0.282 2.237  O25 7MA 15 
7MA N14 N1  N 0 1 N N N -23.402 3.090  -10.143 0.780  -0.427 0.153  N14 7MA 16 
7MA C16 C13 C 0 1 Y N N -23.049 4.424  -8.042  1.439  1.809  0.796  C16 7MA 17 
7MA N17 N2  N 0 1 Y N N -22.768 5.527  -7.392  1.495  3.106  0.557  N17 7MA 18 
7MA C19 C14 C 0 1 Y N N -22.611 6.797  -9.495  0.358  2.832  -1.490 C19 7MA 19 
7MA C18 C15 C 0 1 Y N N -22.556 6.690  -8.055  0.981  3.633  -0.541 C18 7MA 20 
7MA O21 O3  O 0 1 N N N -22.265 7.813  -7.284  1.063  4.973  -0.744 O21 7MA 21 
7MA C11 C16 C 0 1 N N N -25.855 2.586  -9.376  -1.534 -1.108 0.418  C11 7MA 22 
7MA O12 O4  O 0 1 N N N -26.579 3.538  -9.349  -1.524 -0.402 1.405  O12 7MA 23 
7MA N03 N3  N 0 1 N N N -26.098 1.480  -8.496  -2.655 -1.772 0.076  N03 7MA 24 
7MA C02 C17 C 0 1 N N N -25.210 0.273  -8.479  -2.667 -2.625 -1.115 C02 7MA 25 
7MA C01 C18 C 0 1 N N N -25.884 -0.988 -9.170  -2.249 -4.045 -0.730 C01 7MA 26 
7MA C04 C19 C 0 1 N N N -27.246 1.608  -7.593  -3.862 -1.643 0.896  C04 7MA 27 
7MA C05 C20 C 0 1 Y N N -26.915 2.038  -6.180  -4.692 -0.491 0.389  C05 7MA 28 
7MA C09 C21 C 0 1 Y N N -27.630 2.276  -3.921  -5.286 1.816  0.395  C09 7MA 29 
7MA C08 C22 C 0 1 Y N N -26.365 2.762  -3.631  -6.226 1.535  -0.578 C08 7MA 30 
7MA N07 N4  N 0 1 Y N N -25.428 2.873  -4.534  -6.379 0.308  -1.035 N07 7MA 31 
7MA C06 C23 C 0 1 Y N N -25.666 2.534  -5.830  -5.655 -0.697 -0.580 C06 7MA 32 
7MA H1  H1  H 0 1 N N N -28.885 1.539  -5.534  -3.757 0.977  1.651  H1  7MA 33 
7MA H2  H2  H 0 1 N N N -25.098 3.106  -11.329 -0.502 -0.899 -1.438 H2  7MA 34 
7MA H3  H3  H 0 1 N N N -24.580 1.494  -10.731 0.019  -2.286 -0.451 H3  7MA 35 
7MA H4  H4  H 0 1 N N N -22.971 5.648  -11.277 -0.200 0.821  -1.995 H4  7MA 36 
7MA H5  H5  H 0 1 N N N -22.021 8.550  -5.380  2.744  5.400  0.378  H5  7MA 37 
7MA H6  H6  H 0 1 N N N -23.253 7.257  -5.569  1.712  6.795  -0.019 H6  7MA 38 
7MA H7  H7  H 0 1 N N N -21.505 6.849  -5.635  1.188  5.623  1.213  H7  7MA 39 
7MA H8  H8  H 0 1 N N N -20.759 4.203  -14.989 6.542  0.263  0.412  H8  7MA 40 
7MA H9  H9  H 0 1 N N N -20.194 4.944  -9.226  1.757  -1.902 -2.065 H9  7MA 41 
7MA H10 H10 H 0 1 N N N -19.751 3.204  -9.294  2.796  -3.344 -2.172 H10 7MA 42 
7MA H11 H11 H 0 1 N N N -18.513 4.460  -9.633  1.877  -3.017 -0.683 H11 7MA 43 
7MA H12 H12 H 0 1 N N N -18.469 5.667  -11.692 4.878  -2.261 -2.596 H12 7MA 44 
7MA H13 H13 H 0 1 N N N -19.012 5.663  -14.123 6.775  -0.965 -1.710 H13 7MA 45 
7MA H14 H14 H 0 1 N N N -22.018 2.696  -13.456 4.414  0.192  1.649  H14 7MA 46 
7MA H15 H15 H 0 1 N N N -23.212 3.506  -7.497  1.870  1.415  1.704  H15 7MA 47 
7MA H16 H16 H 0 1 N N N -22.427 7.734  -9.999  -0.060 3.269  -2.385 H16 7MA 48 
7MA H17 H17 H 0 1 N N N -24.978 0.020  -7.434  -3.671 -2.644 -1.538 H17 7MA 49 
7MA H18 H18 H 0 1 N N N -24.279 0.513  -9.014  -1.969 -2.228 -1.852 H18 7MA 50 
7MA H19 H19 H 0 1 N N N -25.192 -1.842 -9.130  -2.946 -4.442 0.008  H19 7MA 51 
7MA H20 H20 H 0 1 N N N -26.813 -1.244 -8.640  -2.257 -4.680 -1.616 H20 7MA 52 
7MA H21 H21 H 0 1 N N N -26.114 -0.752 -10.219 -1.244 -4.026 -0.307 H21 7MA 53 
7MA H22 H22 H 0 1 N N N -27.934 2.352  -8.022  -4.443 -2.563 0.836  H22 7MA 54 
7MA H23 H23 H 0 1 N N N -27.748 0.631  -7.542  -3.580 -1.458 1.933  H23 7MA 55 
7MA H24 H24 H 0 1 N N N -28.379 2.180  -3.149  -5.166 2.823  0.766  H24 7MA 56 
7MA H25 H25 H 0 1 N N N -26.145 3.061  -2.617  -6.843 2.331  -0.970 H25 7MA 57 
7MA H26 H26 H 0 1 N N N -24.894 2.649  -6.576  -5.812 -1.689 -0.975 H26 7MA 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 
7MA C28 C29 SING Y N 1  
7MA C28 C27 DOUB Y N 2  
7MA C29 C30 DOUB Y N 3  
7MA C27 C26 SING Y N 4  
7MA C30 C31 SING Y N 5  
7MA C26 C31 DOUB Y N 6  
7MA C26 S23 SING N N 7  
7MA O24 S23 DOUB N N 8  
7MA C31 C32 SING N N 9  
7MA S23 N14 SING N N 10 
7MA S23 O25 DOUB N N 11 
7MA C13 N14 SING N N 12 
7MA C13 C11 SING N N 13 
7MA C20 C19 DOUB Y N 14 
7MA C20 C15 SING Y N 15 
7MA N14 C15 SING N N 16 
7MA C19 C18 SING Y N 17 
7MA C15 C16 DOUB Y N 18 
7MA C11 O12 DOUB N N 19 
7MA C11 N03 SING N N 20 
7MA C01 C02 SING N N 21 
7MA N03 C02 SING N N 22 
7MA N03 C04 SING N N 23 
7MA C18 N17 DOUB Y N 24 
7MA C18 O21 SING N N 25 
7MA C16 N17 SING Y N 26 
7MA C04 C05 SING N N 27 
7MA O21 C22 SING N N 28 
7MA C05 C06 DOUB Y N 29 
7MA C05 C10 SING Y N 30 
7MA C06 N07 SING Y N 31 
7MA C10 C09 DOUB Y N 32 
7MA N07 C08 DOUB Y N 33 
7MA C09 C08 SING Y N 34 
7MA C10 H1  SING N N 35 
7MA C13 H2  SING N N 36 
7MA C13 H3  SING N N 37 
7MA C20 H4  SING N N 38 
7MA C22 H5  SING N N 39 
7MA C22 H6  SING N N 40 
7MA C22 H7  SING N N 41 
7MA C28 H8  SING N N 42 
7MA C32 H9  SING N N 43 
7MA C32 H10 SING N N 44 
7MA C32 H11 SING N N 45 
7MA C30 H12 SING N N 46 
7MA C29 H13 SING N N 47 
7MA C27 H14 SING N N 48 
7MA C16 H15 SING N N 49 
7MA C19 H16 SING N N 50 
7MA C02 H17 SING N N 51 
7MA C02 H18 SING N N 52 
7MA C01 H19 SING N N 53 
7MA C01 H20 SING N N 54 
7MA C01 H21 SING N N 55 
7MA C04 H22 SING N N 56 
7MA C04 H23 SING N N 57 
7MA C09 H24 SING N N 58 
7MA C08 H25 SING N N 59 
7MA C06 H26 SING N N 60 
# 
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 
7MA InChI            InChI                1.03  "InChI=1S/C23H26N4O4S/c1-4-26(16-19-9-7-13-24-14-19)23(28)17-27(20-11-12-22(31-3)25-15-20)32(29,30)21-10-6-5-8-18(21)2/h5-15H,4,16-17H2,1-3H3" 
7MA InChIKey         InChI                1.03  KJPHTXTWFHVJIG-UHFFFAOYSA-N                                                                                                                    
7MA SMILES_CANONICAL CACTVS               3.385 "CCN(Cc1cccnc1)C(=O)CN(c2ccc(OC)nc2)[S](=O)(=O)c3ccccc3C"                                                                                      
7MA SMILES           CACTVS               3.385 "CCN(Cc1cccnc1)C(=O)CN(c2ccc(OC)nc2)[S](=O)(=O)c3ccccc3C"                                                                                      
7MA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN(Cc1cccnc1)C(=O)CN(c2ccc(nc2)OC)S(=O)(=O)c3ccccc3C"                                                                                        
7MA SMILES           "OpenEye OEToolkits" 2.0.6 "CCN(Cc1cccnc1)C(=O)CN(c2ccc(nc2)OC)S(=O)(=O)c3ccccc3C"                                                                                        
# 
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 
7MA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-~{N}-(pyridin-3-ylmethyl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7MA "Create component" 2016-11-30 PDBJ 
7MA "Initial release"  2017-11-29 RCSB 
# 
