data_1NJ
# 
_chem_comp.id                                    1NJ 
_chem_comp.name                                  "2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H31 N5 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-04-05 
_chem_comp.pdbx_modified_date                    2013-08-16 
_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                        533.576 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1NJ 
_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        4JZD 
_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 
1NJ O1  O1  O 0 1 N N N 86.177 39.617 55.000 -1.395 -0.015 -0.148 O1  1NJ 1  
1NJ C2  C2  C 0 1 N N N 85.233 40.040 54.339 -2.422 -0.631 -0.353 C2  1NJ 2  
1NJ N3  N3  N 0 1 N N N 83.965 39.589 54.509 -3.575 0.033  -0.564 N3  1NJ 3  
1NJ C5  C5  C 0 1 Y N N 83.366 39.067 55.687 -3.610 1.423  -0.452 C5  1NJ 4  
1NJ C6  C6  C 0 1 Y N N 83.911 39.229 56.958 -4.434 2.166  -1.291 C6  1NJ 5  
1NJ C8  C8  C 0 1 Y N N 83.238 38.758 58.075 -4.470 3.539  -1.183 C8  1NJ 6  
1NJ C10 C10 C 0 1 Y N N 82.021 38.087 57.944 -3.680 4.184  -0.230 C10 1NJ 7  
1NJ C11 C11 C 0 1 N N N 81.239 37.632 59.151 -3.717 5.658  -0.111 C11 1NJ 8  
1NJ N12 N12 N 0 1 N N N 81.914 37.716 60.363 -2.936 6.293  0.830  N12 1NJ 9  
1NJ N15 N15 N 0 1 N N N 80.006 37.243 58.987 -4.489 6.356  -0.896 N15 1NJ 10 
1NJ C17 C17 C 0 1 Y N N 81.517 37.865 56.663 -2.854 3.435  0.611  C17 1NJ 11 
1NJ C19 C19 C 0 1 Y N N 82.182 38.349 55.546 -2.826 2.062  0.502  C19 1NJ 12 
1NJ C21 C21 C 0 1 Y N N 85.476 40.973 53.185 -2.405 -2.111 -0.376 C21 1NJ 13 
1NJ N22 N22 N 0 1 Y N N 84.569 41.950 53.012 -3.528 -2.779 -0.605 N22 1NJ 14 
1NJ C23 C23 C 0 1 Y N N 84.806 42.848 52.054 -3.556 -4.098 -0.635 C23 1NJ 15 
1NJ O24 O24 O 0 1 N N N 83.868 43.768 51.750 -4.729 -4.735 -0.874 O24 1NJ 16 
1NJ C25 C25 C 0 1 N N N 82.683 43.810 52.546 -5.881 -3.916 -1.082 C25 1NJ 17 
1NJ C29 C29 C 0 1 Y N N 85.951 42.846 51.255 -2.399 -4.848 -0.425 C29 1NJ 18 
1NJ C31 C31 C 0 1 Y N N 86.858 41.809 51.414 -1.206 -4.199 -0.183 C31 1NJ 19 
1NJ C33 C33 C 0 1 Y N N 86.652 40.817 52.379 -1.200 -2.798 -0.161 C33 1NJ 20 
1NJ C34 C34 C 0 1 Y N N 87.639 39.690 52.476 0.053  -2.056 0.094  C34 1NJ 21 
1NJ C35 C35 C 0 1 Y N N 88.979 40.012 52.737 1.107  -2.130 -0.815 C35 1NJ 22 
1NJ C37 C37 C 0 1 Y N N 89.954 39.024 52.794 2.275  -1.439 -0.579 C37 1NJ 23 
1NJ C39 C39 C 0 1 Y N N 87.306 38.330 52.292 0.183  -1.266 1.255  C39 1NJ 24 
1NJ C40 C40 C 0 1 N N N 85.936 37.854 51.902 -0.931 -1.179 2.219  C40 1NJ 25 
1NJ O41 O41 O 0 1 N N N 85.431 38.401 50.818 -1.962 -1.787 2.013  O41 1NJ 26 
1NJ O43 O43 O 0 1 N N N 85.359 36.983 52.548 -0.804 -0.423 3.327  O43 1NJ 27 
1NJ C44 C44 C 0 1 Y N N 88.288 37.340 52.389 1.365  -0.571 1.488  C44 1NJ 28 
1NJ C46 C46 C 0 1 Y N N 89.618 37.682 52.623 2.413  -0.659 0.573  C46 1NJ 29 
1NJ C47 C47 C 0 1 N N N 90.641 36.592 52.657 3.669  0.079  0.817  C47 1NJ 30 
1NJ O48 O48 O 0 1 N N N 91.488 36.542 53.547 3.789  0.763  1.816  O48 1NJ 31 
1NJ N49 N49 N 0 1 N N N 90.561 35.659 51.690 4.683  -0.005 -0.066 N49 1NJ 32 
1NJ C51 C51 C 0 1 N N S 91.363 34.443 51.604 5.929  0.726  0.176  C51 1NJ 33 
1NJ C53 C53 C 0 1 N N N 92.157 34.433 50.232 5.789  2.158  -0.344 C53 1NJ 34 
1NJ O56 O56 O 0 1 N N N 92.741 35.695 49.969 5.583  2.134  -1.758 O56 1NJ 35 
1NJ C58 C58 C 0 1 N N N 90.605 33.125 51.937 7.080  0.030  -0.552 C58 1NJ 36 
1NJ C59 C59 C 0 1 N N N 89.924 33.225 53.313 8.351  0.871  -0.421 C59 1NJ 37 
1NJ C63 C63 C 0 1 N N N 89.534 32.839 50.874 7.315  -1.349 0.068  C63 1NJ 38 
1NJ C67 C67 C 0 1 N N N 91.596 31.951 51.962 6.725  -0.130 -2.032 C67 1NJ 39 
1NJ H1  H1  H 0 1 N N N 83.376 39.629 53.702 -4.381 -0.456 -0.794 H1  1NJ 40 
1NJ H2  H2  H 0 1 N N N 84.864 39.724 57.074 -5.046 1.667  -2.028 H2  1NJ 41 
1NJ H3  H3  H 0 1 N N N 83.660 38.912 59.057 -5.110 4.116  -1.834 H3  1NJ 42 
1NJ H4  H4  H 0 1 N N N 81.450 37.465 61.212 -2.362 5.774  1.414  H4  1NJ 43 
1NJ H5  H5  H 0 1 N N N 82.864 38.028 60.386 -2.960 7.260  0.908  H5  1NJ 44 
1NJ H6  H6  H 0 1 N N N 79.571 37.000 59.854 -4.513 7.322  -0.818 H6  1NJ 45 
1NJ H7  H7  H 0 1 N N N 80.599 37.310 56.539 -2.241 3.932  1.348  H7  1NJ 46 
1NJ H8  H8  H 0 1 N N N 81.779 38.168 54.561 -2.190 1.482  1.155  H8  1NJ 47 
1NJ H9  H9  H 0 1 N N N 82.021 44.607 52.177 -6.056 -3.303 -0.198 H9  1NJ 48 
1NJ H10 H10 H 0 1 N N N 82.164 42.842 52.482 -5.718 -3.271 -1.945 H10 1NJ 49 
1NJ H11 H11 H 0 1 N N N 82.952 44.013 53.593 -6.750 -4.550 -1.261 H11 1NJ 50 
1NJ H12 H12 H 0 1 N N N 86.125 43.630 50.533 -2.437 -5.927 -0.449 H12 1NJ 51 
1NJ H13 H13 H 0 1 N N N 87.735 41.767 50.785 -0.296 -4.758 -0.017 H13 1NJ 52 
1NJ H14 H14 H 0 1 N N N 89.257 41.043 52.896 1.007  -2.731 -1.707 H14 1NJ 53 
1NJ H15 H15 H 0 1 N N N 90.983 39.299 52.973 3.088  -1.501 -1.287 H15 1NJ 54 
1NJ H16 H16 H 0 1 N N N 84.523 36.787 52.141 -1.561 -0.396 3.929  H16 1NJ 55 
1NJ H17 H17 H 0 1 N N N 88.013 36.301 52.282 1.471  0.036  2.375  H17 1NJ 56 
1NJ H18 H18 H 0 1 N N N 89.891 35.813 50.964 4.589  -0.550 -0.863 H18 1NJ 57 
1NJ H19 H19 H 0 1 N N N 92.139 34.532 52.379 6.136  0.747  1.246  H19 1NJ 58 
1NJ H20 H20 H 0 1 N N N 91.462 34.183 49.417 4.938  2.639  0.139  H20 1NJ 59 
1NJ H21 H21 H 0 1 N N N 92.951 33.674 50.283 6.698  2.717  -0.119 H21 1NJ 60 
1NJ H22 H22 H 0 1 N N N 93.210 35.662 49.143 5.485  3.009  -2.157 H22 1NJ 61 
1NJ H23 H23 H 0 1 N N N 90.682 33.430 54.084 8.604  0.985  0.633  H23 1NJ 62 
1NJ H24 H24 H 0 1 N N N 89.186 34.041 53.298 9.171  0.375  -0.940 H24 1NJ 63 
1NJ H25 H25 H 0 1 N N N 89.417 32.276 53.541 8.184  1.854  -0.862 H25 1NJ 64 
1NJ H26 H26 H 0 1 N N N 89.009 31.906 51.124 6.410  -1.949 -0.026 H26 1NJ 65 
1NJ H27 H27 H 0 1 N N N 88.813 33.670 50.847 8.135  -1.846 -0.451 H27 1NJ 66 
1NJ H28 H28 H 0 1 N N N 90.013 32.737 49.889 7.568  -1.235 1.122  H28 1NJ 67 
1NJ H29 H29 H 0 1 N N N 92.371 32.141 52.719 6.782  0.840  -2.526 H29 1NJ 68 
1NJ H30 H30 H 0 1 N N N 91.059 31.024 52.211 7.427  -0.819 -2.501 H30 1NJ 69 
1NJ H31 H31 H 0 1 N N N 92.067 31.848 50.973 5.713  -0.526 -2.122 H31 1NJ 70 
# 
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 
1NJ O56 C53 SING N N 1  
1NJ C53 C51 SING N N 2  
1NJ O41 C40 DOUB N N 3  
1NJ C63 C58 SING N N 4  
1NJ C29 C31 DOUB Y N 5  
1NJ C29 C23 SING Y N 6  
1NJ C31 C33 SING Y N 7  
1NJ C51 N49 SING N N 8  
1NJ C51 C58 SING N N 9  
1NJ N49 C47 SING N N 10 
1NJ O24 C23 SING N N 11 
1NJ O24 C25 SING N N 12 
1NJ C40 C39 SING N N 13 
1NJ C40 O43 SING N N 14 
1NJ C58 C67 SING N N 15 
1NJ C58 C59 SING N N 16 
1NJ C23 N22 DOUB Y N 17 
1NJ C39 C44 DOUB Y N 18 
1NJ C39 C34 SING Y N 19 
1NJ C33 C34 SING N N 20 
1NJ C33 C21 DOUB Y N 21 
1NJ C44 C46 SING Y N 22 
1NJ C34 C35 DOUB Y N 23 
1NJ C46 C47 SING N N 24 
1NJ C46 C37 DOUB Y N 25 
1NJ C47 O48 DOUB N N 26 
1NJ C35 C37 SING Y N 27 
1NJ N22 C21 SING Y N 28 
1NJ C21 C2  SING N N 29 
1NJ C2  N3  SING N N 30 
1NJ C2  O1  DOUB N N 31 
1NJ N3  C5  SING N N 32 
1NJ C19 C5  DOUB Y N 33 
1NJ C19 C17 SING Y N 34 
1NJ C5  C6  SING Y N 35 
1NJ C17 C10 DOUB Y N 36 
1NJ C6  C8  DOUB Y N 37 
1NJ C10 C8  SING Y N 38 
1NJ C10 C11 SING N N 39 
1NJ N15 C11 DOUB N N 40 
1NJ C11 N12 SING N N 41 
1NJ N3  H1  SING N N 42 
1NJ C6  H2  SING N N 43 
1NJ C8  H3  SING N N 44 
1NJ N12 H4  SING N N 45 
1NJ N12 H5  SING N N 46 
1NJ N15 H6  SING N N 47 
1NJ C17 H7  SING N N 48 
1NJ C19 H8  SING N N 49 
1NJ C25 H9  SING N N 50 
1NJ C25 H10 SING N N 51 
1NJ C25 H11 SING N N 52 
1NJ C29 H12 SING N N 53 
1NJ C31 H13 SING N N 54 
1NJ C35 H14 SING N N 55 
1NJ C37 H15 SING N N 56 
1NJ O43 H16 SING N N 57 
1NJ C44 H17 SING N N 58 
1NJ N49 H18 SING N N 59 
1NJ C51 H19 SING N N 60 
1NJ C53 H20 SING N N 61 
1NJ C53 H21 SING N N 62 
1NJ O56 H22 SING N N 63 
1NJ C59 H23 SING N N 64 
1NJ C59 H24 SING N N 65 
1NJ C59 H25 SING N N 66 
1NJ C63 H26 SING N N 67 
1NJ C63 H27 SING N N 68 
1NJ C63 H28 SING N N 69 
1NJ C67 H29 SING N N 70 
1NJ C67 H30 SING N N 71 
1NJ C67 H31 SING N N 72 
# 
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 
1NJ SMILES           ACDLabs              12.01 "O=C(O)c3c(c1c(nc(OC)cc1)C(=O)Nc2ccc(C(=[N@H])N)cc2)ccc(C(=O)NC(C(C)(C)C)CO)c3" 
1NJ InChI            InChI                1.03  
"InChI=1S/C28H31N5O6/c1-28(2,3)21(14-34)32-25(35)16-7-10-18(20(13-16)27(37)38)19-11-12-22(39-4)33-23(19)26(36)31-17-8-5-15(6-9-17)24(29)30/h5-13,21,34H,14H2,1-4H3,(H3,29,30)(H,31,36)(H,32,35)(H,37,38)/t21-/m1/s1" 
1NJ InChIKey         InChI                1.03  KPACBFJTZSMBKD-OAQYLSRUSA-N 
1NJ SMILES_CANONICAL CACTVS               3.370 "COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[C@H](CO)C(C)(C)C)c(n1)C(=O)Nc3ccc(cc3)C(N)=N" 
1NJ SMILES           CACTVS               3.370 "COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[CH](CO)C(C)(C)C)c(n1)C(=O)Nc3ccc(cc3)C(N)=N" 
1NJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\c1ccc(cc1)NC(=O)c2c(ccc(n2)OC)c3ccc(cc3C(=O)O)C(=O)N[C@H](CO)C(C)(C)C)/N" 
1NJ SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)(C)C(CO)NC(=O)c1ccc(c(c1)C(=O)O)c2ccc(nc2C(=O)Nc3ccc(cc3)C(=N)N)OC" 
# 
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 
1NJ "SYSTEMATIC NAME" ACDLabs              12.01 "2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid"    
1NJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-pyridin-3-yl]-5-[[(2S)-3,3-dimethyl-1-oxidanyl-butan-2-yl]carbamoyl]benzoic 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 
1NJ "Create component" 2013-04-05 RCSB 
1NJ "Initial release"  2013-08-21 RCSB 
# 
