data_I1F
# 
_chem_comp.id                                    I1F 
_chem_comp.name                                  "{5-[N-(4-carbamimidoylbenzoyl)-4-nitro-L-phenylalanyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-2-yl}acetic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H25 N7 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-05 
_chem_comp.pdbx_modified_date                    2022-08-12 
_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                        519.509 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I1F 
_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        7TCT 
_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 
I1F C13  C1  C 0  1 Y N N 52.243 108.733 74.999 0.670   1.582  -1.275 C13  I1F 1  
I1F C16  C2  C 0  1 Y N N 52.580 111.495 74.392 2.157   3.764  -0.455 C16  I1F 2  
I1F C22  C3  C 0  1 N N N 54.528 106.598 75.008 -1.015  -1.821 -1.027 C22  I1F 3  
I1F C25  C4  C 0  1 N N N 56.806 107.634 74.659 -3.228  -2.695 -1.606 C25  I1F 4  
I1F C26  C5  C 0  1 N N N 57.068 109.159 74.704 -4.227  -2.956 -0.472 C26  I1F 5  
I1F C27  C6  C 0  1 Y N N 56.315 109.937 73.698 -4.776  -1.633 0.003  C27  I1F 6  
I1F C30  C7  C 0  1 N N N 55.245 112.801 71.800 -7.032  0.642  1.656  C30  I1F 7  
I1F C31  C8  C 0  1 N N N 56.257 113.194 70.634 -8.369  0.249  1.082  C31  I1F 8  
I1F C34  C9  C 0  1 Y N N 54.884 110.334 72.034 -4.916  0.569  0.308  C34  I1F 9  
I1F N24  N1  N 0  1 N N N 55.419 107.319 74.205 -2.329  -1.597 -1.224 N24  I1F 10 
I1F O23  O1  O 0  1 N N N 54.883 106.181 76.109 -0.563  -2.938 -1.166 O23  I1F 11 
I1F C02  C10 C 0  1 N N N 51.941 98.422  75.781 7.491   -2.483 0.908  C02  I1F 12 
I1F C04  C11 C 0  1 Y N N 52.326 99.766  75.434 6.106   -1.979 0.755  C04  I1F 13 
I1F C05  C12 C 0  1 Y N N 53.644 100.139 75.242 5.702   -0.832 1.438  C05  I1F 14 
I1F C06  C13 C 0  1 Y N N 53.971 101.437 74.909 4.415   -0.363 1.296  C06  I1F 15 
I1F C07  C14 C 0  1 Y N N 52.997 102.413 74.727 3.514   -1.036 0.469  C07  I1F 16 
I1F C08  C15 C 0  1 N N N 53.332 103.804 74.376 2.132   -0.533 0.315  C08  I1F 17 
I1F C11  C16 C 0  1 N N S 53.030 106.268 74.565 -0.107  -0.684 -0.636 C11  I1F 18 
I1F C12  C17 C 0  1 N N N 52.087 107.274 75.305 -0.140  0.393  -1.722 C12  I1F 19 
I1F C14  C18 C 0  1 Y N N 53.288 109.496 75.530 2.019   1.651  -1.572 C14  I1F 20 
I1F C15  C19 C 0  1 Y N N 53.474 110.830 75.262 2.762   2.742  -1.162 C15  I1F 21 
I1F C20  C20 C 0  1 Y N N 51.502 110.760 73.814 0.807   3.698  -0.163 C20  I1F 22 
I1F C21  C21 C 0  1 Y N N 51.359 109.424 74.118 0.064   2.607  -0.573 C21  I1F 23 
I1F C35  C22 C 0  1 Y N N 55.392 109.317 72.834 -4.169  -0.393 -0.261 C35  I1F 24 
I1F C36  C23 C 0  1 N N N 55.102 107.890 72.887 -2.895  -0.245 -1.059 C36  I1F 25 
I1F C37  C24 C 0  1 Y N N 51.679 102.023 74.929 3.919   -2.184 -0.215 C37  I1F 26 
I1F C38  C25 C 0  1 Y N N 51.352 100.732 75.268 5.209   -2.649 -0.076 C38  I1F 27 
I1F N01  N2  N 0  1 N N N 52.332 97.735  76.773 7.891   -3.616 0.234  N01  I1F 28 
I1F N03  N3  N 0  1 N N N 51.029 97.851  74.951 8.331   -1.856 1.680  N03  I1F 29 
I1F N10  N4  N 0  1 N N N 52.681 104.911 74.904 1.263   -1.183 -0.484 N10  I1F 30 
I1F N17  N5  N 1  1 N N N 52.706 112.870 74.064 2.953   4.932  -0.016 N17  I1F 31 
I1F N28  N6  N 0  1 Y N N 56.389 111.288 73.440 -5.851  -1.415 0.704  N28  I1F 32 
I1F N29  N7  N 0  1 Y N N 55.506 111.510 72.438 -5.965  -0.032 0.913  N29  I1F 33 
I1F O09  O2  O 0  1 N N N 54.234 103.998 73.564 1.780   0.467  0.910  O09  I1F 34 
I1F O18  O3  O -1 1 N N N 51.981 113.505 73.382 2.420   5.833  0.607  O18  I1F 35 
I1F O19  O4  O 0  1 N N N 53.771 113.474 74.595 4.141   4.993  -0.278 O19  I1F 36 
I1F O32  O5  O 0  1 N N N 57.327 112.559 70.630 -9.499  0.748  1.609  O32  I1F 37 
I1F O33  O6  O 0  1 N N N 55.851 114.078 69.856 -8.425  -0.515 0.148  O33  I1F 38 
I1F H252 H1  H 0  0 N N N 56.953 107.218 75.667 -2.643  -3.596 -1.790 H252 I1F 39 
I1F H251 H2  H 0  0 N N N 57.521 107.171 73.963 -3.770  -2.422 -2.512 H251 I1F 40 
I1F H261 H3  H 0  0 N N N 58.142 109.329 74.537 -5.042  -3.579 -0.839 H261 I1F 41 
I1F H262 H4  H 0  0 N N N 56.789 109.527 75.703 -3.722  -3.461 0.351  H262 I1F 42 
I1F H302 H5  H 0  0 N N N 55.297 113.581 72.574 -6.905  1.721  1.576  H302 I1F 43 
I1F H301 H6  H 0  0 N N N 54.230 112.773 71.376 -6.987  0.347  2.705  H301 I1F 44 
I1F H341 H7  H 0  0 N N N 54.148 110.231 71.250 -4.715  1.630  0.285  H341 I1F 45 
I1F H051 H8  H 0  0 N N N 54.427 99.404  75.354 6.399   -0.311 2.079  H051 I1F 46 
I1F H061 H9  H 0  0 N N N 55.011 101.702 74.786 4.102   0.525  1.826  H061 I1F 47 
I1F H111 H10 H 0  0 N N N 52.943 106.430 73.481 -0.445  -0.258 0.309  H111 I1F 48 
I1F H122 H11 H 0  0 N N N 51.052 106.996 75.058 -1.171  0.700  -1.897 H122 I1F 49 
I1F H121 H12 H 0  0 N N N 52.253 107.146 76.385 0.282   -0.008 -2.644 H121 I1F 50 
I1F H141 H13 H 0  0 N N N 53.990 109.007 76.190 2.491   0.853  -2.125 H141 I1F 51 
I1F H151 H14 H 0  0 N N N 54.296 111.366 75.712 3.815   2.796  -1.394 H151 I1F 52 
I1F H201 H15 H 0  0 N N N 50.806 111.246 73.146 0.333   4.499  0.385  H201 I1F 53 
I1F H211 H16 H 0  0 N N N 50.543 108.876 73.670 -0.990  2.556  -0.345 H211 I1F 54 
I1F H362 H17 H 0  0 N N N 54.033 107.736 72.679 -2.191  0.389  -0.520 H362 I1F 55 
I1F H361 H18 H 0  0 N N N 55.702 107.376 72.122 -3.115  0.187  -2.034 H361 I1F 56 
I1F H371 H19 H 0  0 N N N 50.891 102.753 74.817 3.223   -2.705 -0.855 H371 I1F 57 
I1F H381 H20 H 0  0 N N N 50.314 100.467 75.407 5.522   -3.537 -0.605 H381 I1F 58 
I1F H1   H21 H 0  1 N N N 52.985 98.123  77.424 7.265   -4.084 -0.341 H1   I1F 59 
I1F H011 H22 H 0  0 N N N 51.987 96.805  76.904 8.797   -3.946 0.334  H011 I1F 60 
I1F H031 H23 H 0  0 N N N 50.779 96.929  75.246 9.237   -2.185 1.781  H031 I1F 61 
I1F H101 H24 H 0  0 N N N 51.934 104.760 75.551 1.544   -1.981 -0.958 H101 I1F 62 
I1F H3   H27 H 0  1 N N N 57.862 112.844 69.898 -10.332 0.467  1.207  H3   I1F 63 
# 
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 
I1F O33 C31  DOUB N N 1  
I1F O32 C31  SING N N 2  
I1F C31 C30  SING N N 3  
I1F C30 N29  SING N N 4  
I1F C34 N29  SING Y N 5  
I1F C34 C35  DOUB Y N 6  
I1F N29 N28  SING Y N 7  
I1F C35 C36  SING N N 8  
I1F C35 C27  SING Y N 9  
I1F C36 N24  SING N N 10 
I1F O18 N17  SING N N 11 
I1F N28 C27  DOUB Y N 12 
I1F O09 C08  DOUB N N 13 
I1F C27 C26  SING N N 14 
I1F C20 C21  DOUB Y N 15 
I1F C20 C16  SING Y N 16 
I1F N17 C16  SING N N 17 
I1F N17 O19  DOUB N N 18 
I1F C21 C13  SING Y N 19 
I1F N24 C25  SING N N 20 
I1F N24 C22  SING N N 21 
I1F C08 C07  SING N N 22 
I1F C08 N10  SING N N 23 
I1F C16 C15  DOUB Y N 24 
I1F C11 N10  SING N N 25 
I1F C11 C22  SING N N 26 
I1F C11 C12  SING N N 27 
I1F C25 C26  SING N N 28 
I1F C07 C06  DOUB Y N 29 
I1F C07 C37  SING Y N 30 
I1F C06 C05  SING Y N 31 
I1F C37 C38  DOUB Y N 32 
I1F N03 C02  DOUB N N 33 
I1F C13 C12  SING N N 34 
I1F C13 C14  DOUB Y N 35 
I1F C22 O23  DOUB N N 36 
I1F C05 C04  DOUB Y N 37 
I1F C15 C14  SING Y N 38 
I1F C38 C04  SING Y N 39 
I1F C04 C02  SING N N 40 
I1F C02 N01  SING N N 41 
I1F C25 H252 SING N N 42 
I1F C25 H251 SING N N 43 
I1F C26 H261 SING N N 44 
I1F C26 H262 SING N N 45 
I1F C30 H302 SING N N 46 
I1F C30 H301 SING N N 47 
I1F C34 H341 SING N N 48 
I1F C05 H051 SING N N 49 
I1F C06 H061 SING N N 50 
I1F C11 H111 SING N N 51 
I1F C12 H122 SING N N 52 
I1F C12 H121 SING N N 53 
I1F C14 H141 SING N N 54 
I1F C15 H151 SING N N 55 
I1F C20 H201 SING N N 56 
I1F C21 H211 SING N N 57 
I1F C36 H362 SING N N 58 
I1F C36 H361 SING N N 59 
I1F C37 H371 SING N N 60 
I1F C38 H381 SING N N 61 
I1F N01 H1   SING N N 62 
I1F N01 H011 SING N N 63 
I1F N03 H031 SING N N 64 
I1F N10 H101 SING N N 65 
I1F O32 H3   SING N N 66 
# 
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 
I1F SMILES           ACDLabs              12.01 "N=C(N)c1ccc(cc1)C(=O)NC(Cc1ccc(cc1)[N+]([O-])=O)C(=O)N1Cc2cn(nc2CC1)CC(=O)O"                                                                                                                             
I1F InChI            InChI                1.03  "InChI=1S/C25H25N7O6/c26-23(27)16-3-5-17(6-4-16)24(35)28-21(11-15-1-7-19(8-2-15)32(37)38)25(36)30-10-9-20-18(12-30)13-31(29-20)14-22(33)34/h1-8,13,21H,9-12,14H2,(H3,26,27)(H,28,35)(H,33,34)/t21-/m0/s1" 
I1F InChIKey         InChI                1.03  ZQZLGBZLYCAJEL-NRFANRHFSA-N                                                                                                                                                                               
I1F SMILES_CANONICAL CACTVS               3.385 "NC(=N)c1ccc(cc1)C(=O)N[C@@H](Cc2ccc(cc2)[N+]([O-])=O)C(=O)N3CCc4nn(CC(O)=O)cc4C3"                                                                                                                        
I1F SMILES           CACTVS               3.385 "NC(=N)c1ccc(cc1)C(=O)N[CH](Cc2ccc(cc2)[N+]([O-])=O)C(=O)N3CCc4nn(CC(O)=O)cc4C3"                                                                                                                          
I1F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(/c1ccc(cc1)C(=O)N[C@@H](Cc2ccc(cc2)[N+](=O)[O-])C(=O)N3CCc4c(cn(n4)CC(=O)O)C3)\N"                                                                                                                
I1F SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC(C(=O)N2CCc3c(cn(n3)CC(=O)O)C2)NC(=O)c4ccc(cc4)C(=N)N)[N+](=O)[O-]"                                                                                                                           
# 
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 
I1F "SYSTEMATIC NAME" ACDLabs              12.01 "{5-[N-(4-carbamimidoylbenzoyl)-4-nitro-L-phenylalanyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-2-yl}acetic acid"                           
I1F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[5-[(2~{S})-2-[(4-carbamimidoylphenyl)carbonylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-2-yl]ethanoic 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 
I1F "Create component" 2022-01-05 RCSB 
I1F "Initial release"  2022-08-17 RCSB 
# 
