data_DJY
# 
_chem_comp.id                                    DJY 
_chem_comp.name                                  "3-{2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl}-6-[(cyclopropylmethyl)carbamoyl]pyridine-2-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H27 N5 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-10-30 
_chem_comp.pdbx_modified_date                    2018-10-26 
_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                        513.544 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DJY 
_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        6BFP 
_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 
DJY C01  C1  C 0 1 N N N -3.688 21.934 -23.002 -5.097 4.400  -0.038 C01  DJY 1  
DJY C04  C2  C 0 1 Y N N -1.503 20.338 -21.933 -3.251 2.445  0.173  C04  DJY 2  
DJY C06  C3  C 0 1 Y N N -0.764 18.734 -20.333 -2.617 0.104  0.183  C06  DJY 3  
DJY C07  C4  C 0 1 Y N N -2.088 18.558 -19.901 -3.944 -0.257 -0.037 C07  DJY 4  
DJY C09  C5  C 0 1 N N N -4.586 19.042 -20.068 -6.328 0.349  -0.385 C09  DJY 5  
DJY C10  C6  C 0 1 N N N -5.009 17.834 -19.622 -6.662 -0.932 -0.486 C10  DJY 6  
DJY C11  C7  C 0 1 N N N 0.289  17.991 -19.532 -1.579 -0.937 0.304  C11  DJY 7  
DJY C14  C8  C 0 1 Y N N 0.656  15.884 -18.202 -0.920 -3.217 0.207  C14  DJY 8  
DJY C15  C9  C 0 1 Y N N 1.062  16.513 -17.023 -1.171 -4.459 0.782  C15  DJY 9  
DJY C17  C10 C 0 1 Y N N 1.689  14.399 -16.174 1.050  -5.165 0.206  C17  DJY 10 
DJY C18  C11 C 0 1 Y N N 1.222  13.768 -17.311 1.299  -3.918 -0.371 C18  DJY 11 
DJY C19  C12 C 0 1 Y N N 0.679  14.516 -18.331 0.318  -2.952 -0.368 C19  DJY 12 
DJY C20  C13 C 0 1 N N N 2.222  13.567 -15.046 2.102  -6.205 0.205  C20  DJY 13 
DJY N21  N1  N 0 1 N N N 3.045  14.120 -14.073 3.329  -5.943 -0.365 N21  DJY 14 
DJY C23  C14 C 0 1 Y N N 0.863  19.859 -21.764 -0.861 1.853  0.521  C23  DJY 15 
DJY C24  C15 C 0 1 Y N N 1.460  21.114 -21.638 -0.486 2.490  1.709  C24  DJY 16 
DJY C26  C16 C 0 1 Y N N 3.435  20.245 -22.680 1.763  2.536  0.873  C26  DJY 17 
DJY C28  C17 C 0 1 Y N N 1.601  18.835 -22.359 0.125  1.582  -0.448 C28  DJY 18 
DJY C29  C18 C 0 1 N N N 1.044  17.438 -22.572 -0.252 0.910  -1.711 C29  DJY 19 
DJY C32  C19 C 0 1 N N N 4.875  20.375 -23.161 3.187  2.903  1.055  C32  DJY 20 
DJY N34  N2  N 0 1 N N N 5.392  19.330 -23.978 4.084  2.622  0.090  N34  DJY 21 
DJY C35  C20 C 0 1 N N N 6.752  19.344 -24.439 5.492  2.985  0.270  C35  DJY 22 
DJY C38  C21 C 0 1 N N N 6.906  19.526 -26.978 7.767  2.954  -1.021 C38  DJY 23 
DJY O02  O1  O 0 1 N N N -3.930 20.838 -22.120 -5.524 3.041  -0.156 O02  DJY 24 
DJY C03  C22 C 0 1 Y N N -2.830 20.152 -21.529 -4.569 2.083  -0.045 C03  DJY 25 
DJY C05  C23 C 0 1 Y N N -0.458 19.650 -21.326 -2.269 1.465  0.288  C05  DJY 26 
DJY C08  C24 C 0 1 Y N N -3.132 19.257 -20.507 -4.921 0.729  -0.152 C08  DJY 27 
DJY O12  O2  O 0 1 N N N 1.327  18.514 -19.202 -0.421 -0.621 0.496  O12  DJY 28 
DJY N13  N3  N 0 1 N N N -0.037 16.690 -19.125 -1.914 -2.238 0.203  N13  DJY 29 
DJY C16  C25 C 0 1 Y N N 1.606  15.765 -16.002 -0.194 -5.429 0.783  C16  DJY 30 
DJY N22  N4  N 0 1 N N N 1.815  12.330 -14.890 1.868  -7.369 0.743  N22  DJY 31 
DJY C25  C26 C 0 1 Y N N 2.762  21.302 -22.083 0.841  2.832  1.882  C25  DJY 32 
DJY N27  N5  N 0 1 Y N N 2.850  19.049 -22.785 1.385  1.924  -0.238 N27  DJY 33 
DJY O30  O3  O 0 1 N N N 0.020  17.277 -23.307 -1.408 0.594  -1.909 O30  DJY 34 
DJY O31  O4  O 0 1 N N N 1.608  16.437 -22.047 0.686  0.648  -2.641 O31  DJY 35 
DJY O33  O5  O 0 1 N N N 5.560  21.328 -22.822 3.546  3.457  2.076  O33  DJY 36 
DJY C36  C27 C 0 1 N N N 7.063  20.231 -25.646 6.291  2.558  -0.963 C36  DJY 37 
DJY C37  C28 C 0 1 N N N 5.930  20.615 -26.572 7.376  1.497  -0.769 C37  DJY 38 
DJY H013 H1  H 0 0 N N N -4.647 22.337 -23.359 -4.368 4.621  -0.818 H013 DJY 39 
DJY H012 H2  H 0 0 N N N -3.137 22.721 -22.466 -5.956 5.062  -0.146 H012 DJY 40 
DJY H011 H3  H 0 0 N N N -3.093 21.589 -23.861 -4.640 4.553  0.940  H011 DJY 41 
DJY H041 H4  H 0 0 N N N -1.286 21.030 -22.733 -2.984 3.488  0.250  H041 DJY 42 
DJY H071 H5  H 0 0 N N N -2.300 17.875 -19.092 -4.215 -1.299 -0.119 H071 DJY 43 
DJY H091 H6  H 0 0 N N N -5.283 19.866 -20.115 -7.087 1.112  -0.473 H091 DJY 44 
DJY H101 H7  H 0 0 N N N -6.036 17.700 -19.317 -7.691 -1.210 -0.656 H101 DJY 45 
DJY H102 H8  H 0 0 N N N -4.319 17.005 -19.572 -5.904 -1.696 -0.397 H102 DJY 46 
DJY H151 H9  H 0 0 N N N 0.950  17.581 -16.912 -2.134 -4.662 1.228  H151 DJY 47 
DJY H181 H10 H 0 0 N N N 1.283  12.693 -17.399 2.260  -3.712 -0.817 H181 DJY 48 
DJY H191 H11 H 0 0 N N N 0.280  14.038 -19.213 0.510  -1.987 -0.814 H191 DJY 49 
DJY H212 H12 H 0 0 N N N 3.313  13.577 -13.277 3.503  -5.077 -0.765 H212 DJY 50 
DJY H241 H13 H 0 0 N N N 0.913  21.934 -21.197 -1.217 2.708  2.473  H241 DJY 51 
DJY H341 H14 H 0 0 N N N 4.795  18.570 -24.236 3.798  2.180  -0.725 H341 DJY 52 
DJY H352 H15 H 0 0 N N N 7.023  18.312 -24.706 5.575  4.064  0.401  H352 DJY 53 
DJY H351 H16 H 0 0 N N N 7.383  19.685 -23.605 5.887  2.480  1.151  H351 DJY 54 
DJY H382 H17 H 0 0 N N N 6.578  18.477 -27.010 8.184  3.203  -1.997 H382 DJY 55 
DJY H381 H18 H 0 0 N N N 7.630  19.709 -27.786 8.170  3.520  -0.180 H381 DJY 56 
DJY H131 H19 H 0 0 N N N -0.855 16.289 -19.537 -2.847 -2.494 0.126  H131 DJY 57 
DJY H161 H20 H 0 0 N N N 1.957  16.234 -15.095 -0.389 -6.393 1.229  H161 DJY 58 
DJY H1   H21 H 0 1 N N N 2.168  11.923 -14.047 2.557  -8.051 0.742  H1   DJY 59 
DJY H251 H23 H 0 0 N N N 3.246  22.260 -21.966 1.162  3.332  2.783  H251 DJY 60 
DJY H3   H24 H 0 1 N N N 1.147  15.645 -22.298 0.392  0.207  -3.450 H3   DJY 61 
DJY H361 H25 H 0 0 N N N 7.897  20.941 -25.545 5.736  2.545  -1.901 H361 DJY 62 
DJY H372 H26 H 0 0 N N N 5.946  21.587 -27.086 7.535  0.786  -1.580 H372 DJY 63 
DJY H371 H27 H 0 0 N N N 4.894  20.355 -26.310 7.521  1.103  0.237  H371 DJY 64 
DJY H211 H28 H 0 0 N N N 3.369  15.061 -14.168 4.019  -6.625 -0.366 H211 DJY 65 
# 
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 
DJY C38 C37  SING N N 1  
DJY C38 C36  SING N N 2  
DJY C37 C36  SING N N 3  
DJY C36 C35  SING N N 4  
DJY C35 N34  SING N N 5  
DJY N34 C32  SING N N 6  
DJY O30 C29  DOUB N N 7  
DJY C32 O33  DOUB N N 8  
DJY C32 C26  SING N N 9  
DJY C01 O02  SING N N 10 
DJY N27 C26  DOUB Y N 11 
DJY N27 C28  SING Y N 12 
DJY C26 C25  SING Y N 13 
DJY C29 C28  SING N N 14 
DJY C29 O31  SING N N 15 
DJY C28 C23  DOUB Y N 16 
DJY O02 C03  SING N N 17 
DJY C25 C24  DOUB Y N 18 
DJY C04 C03  DOUB Y N 19 
DJY C04 C05  SING Y N 20 
DJY C23 C24  SING Y N 21 
DJY C23 C05  SING N N 22 
DJY C03 C08  SING Y N 23 
DJY C05 C06  DOUB Y N 24 
DJY C08 C09  SING N N 25 
DJY C08 C07  DOUB Y N 26 
DJY C06 C07  SING Y N 27 
DJY C06 C11  SING N N 28 
DJY C09 C10  DOUB N N 29 
DJY C11 O12  DOUB N N 30 
DJY C11 N13  SING N N 31 
DJY N13 C14  SING N N 32 
DJY C19 C14  DOUB Y N 33 
DJY C19 C18  SING Y N 34 
DJY C14 C15  SING Y N 35 
DJY C18 C17  DOUB Y N 36 
DJY C15 C16  DOUB Y N 37 
DJY C17 C16  SING Y N 38 
DJY C17 C20  SING N N 39 
DJY C20 N22  DOUB N N 40 
DJY C20 N21  SING N N 41 
DJY C01 H013 SING N N 42 
DJY C01 H012 SING N N 43 
DJY C01 H011 SING N N 44 
DJY C04 H041 SING N N 45 
DJY C07 H071 SING N N 46 
DJY C09 H091 SING N N 47 
DJY C10 H101 SING N N 48 
DJY C10 H102 SING N N 49 
DJY C15 H151 SING N N 50 
DJY C18 H181 SING N N 51 
DJY C19 H191 SING N N 52 
DJY N21 H212 SING N N 53 
DJY C24 H241 SING N N 54 
DJY N34 H341 SING N N 55 
DJY C35 H352 SING N N 56 
DJY C35 H351 SING N N 57 
DJY C38 H382 SING N N 58 
DJY C38 H381 SING N N 59 
DJY N13 H131 SING N N 60 
DJY C16 H161 SING N N 61 
DJY N22 H1   SING N N 62 
DJY C25 H251 SING N N 63 
DJY O31 H3   SING N N 64 
DJY C36 H361 SING N N 65 
DJY C37 H372 SING N N 66 
DJY C37 H371 SING N N 67 
DJY N21 H211 SING N N 68 
# 
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 
DJY SMILES           ACDLabs              12.01 "COc1cc(c(cc1[C@H]=C)C(=O)Nc2ccc(\C(=N)N)cc2)c4ccc(C(=O)NCC3CC3)nc4C(O)=O"                                                                                                                                   
DJY InChI            InChI                1.03  "InChI=1S/C28H27N5O5/c1-3-16-12-21(26(34)32-18-8-6-17(7-9-18)25(29)30)20(13-23(16)38-2)19-10-11-22(33-24(19)28(36)37)27(35)31-14-15-4-5-15/h3,6-13,15H,1,4-5,14H2,2H3,(H3,29,30)(H,31,35)(H,32,34)(H,36,37)" 
DJY InChIKey         InChI                1.03  TUWMKPVJGGWGNL-UHFFFAOYSA-N                                                                                                                                                                                  
DJY SMILES_CANONICAL CACTVS               3.385 "COc1cc(c(cc1C=C)C(=O)Nc2ccc(cc2)C(N)=N)c3ccc(nc3C(O)=O)C(=O)NCC4CC4"                                                                                                                                        
DJY SMILES           CACTVS               3.385 "COc1cc(c(cc1C=C)C(=O)Nc2ccc(cc2)C(N)=N)c3ccc(nc3C(O)=O)C(=O)NCC4CC4"                                                                                                                                        
DJY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(\c1ccc(cc1)NC(=O)c2cc(c(cc2c3ccc(nc3C(=O)O)C(=O)NCC4CC4)OC)C=C)/N"                                                                                                                                  
DJY SMILES           "OpenEye OEToolkits" 2.0.6 "COc1cc(c(cc1C=C)C(=O)Nc2ccc(cc2)C(=N)N)c3ccc(nc3C(=O)O)C(=O)NCC4CC4"                                                                                                                                        
# 
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 
DJY "SYSTEMATIC NAME" ACDLabs              12.01 "3-{2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl}-6-[(cyclopropylmethyl)carbamoyl]pyridine-2-carboxylic acid" 
DJY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxy-phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DJY "Create component"   2017-10-30 RCSB 
DJY "Other modification" 2017-11-27 RCSB 
DJY "Initial release"    2018-10-31 RCSB 
# 
