data_IH1
# 
_chem_comp.id                                    IH1 
_chem_comp.name                                  "2-[2-(4-BROMO-BENZENESULFONYL)-ETHYL]-1-3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H29 Br N6 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-10-13 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        581.483 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IH1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1C4U 
_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 
IH1 C27  C27  C  0 1 Y N N 21.914 -15.087 25.581 -2.326 0.159  -6.209 C27  IH1 1  
IH1 C28  C28  C  0 1 Y N N 21.048 -14.319 26.212 -1.224 0.979  -6.370 C28  IH1 2  
IH1 C29  C29  C  0 1 Y N N 19.891 -14.951 26.514 0.006  0.586  -5.879 C29  IH1 3  
IH1 C24  C24  C  0 1 Y N N 19.646 -16.265 26.141 0.135  -0.625 -5.226 C24  IH1 4  
IH1 C25  C25  C  0 1 Y N N 20.503 -16.976 25.441 -0.965 -1.447 -5.070 C25  IH1 5  
IH1 C26  C26  C  0 1 Y N N 21.675 -16.391 25.133 -2.197 -1.052 -5.556 C26  IH1 6  
IH1 BR   BR   BR 0 0 N N N 23.442 -14.321 25.125 -4.010 0.696  -6.882 BR   IH1 7  
IH1 S    S    S  0 1 N N N 18.160 -17.102 26.432 1.704  -1.125 -4.600 S    IH1 8  
IH1 O1   O1   O  0 1 N N N 17.228 -16.025 26.736 2.615  -0.434 -5.443 O1   IH1 9  
IH1 O2   O2   O  0 1 N N N 18.444 -17.982 27.584 1.605  -2.543 -4.597 O2   IH1 10 
IH1 C23  C23  C  0 1 N N N 17.648 -17.986 25.022 1.710  -0.453 -2.915 C23  IH1 11 
IH1 C22  C22  C  0 1 N N N 17.059 -17.123 23.810 3.029  -0.810 -2.228 C22  IH1 12 
IH1 C13  C13  C  0 1 N N S 18.477 -13.014 21.747 2.453  -0.276 2.705  C13  IH1 13 
IH1 C14  C14  C  0 1 N N N 19.729 -12.877 21.112 3.495  0.491  3.486  C14  IH1 14 
IH1 C15  C15  C  0 1 N N N 20.689 -13.744 20.815 4.025  1.598  3.041  C15  IH1 15 
IH1 C16  C16  C  0 1 N N N 20.455 -15.158 21.298 3.640  2.201  1.709  C16  IH1 16 
IH1 C19  C19  C  0 1 Y N N 19.029 -16.453 22.689 3.484  0.958  -0.517 C19  IH1 17 
IH1 C21  C21  C  0 1 Y N N 17.570 -14.864 23.045 2.589  -0.912 0.233  C21  IH1 18 
IH1 N17  N17  N  0 1 Y N N 19.290 -15.297 21.961 3.329  1.096  0.798  N17  IH1 19 
IH1 N18  N18  N  0 1 Y N N 18.534 -14.287 22.435 2.753  -0.105 1.280  N18  IH1 20 
IH1 O21  O21  O  0 1 N N N 16.586 -14.392 23.375 2.120  -2.032 0.262  O21  IH1 21 
IH1 O19  O19  O  0 1 N N N 19.775 -17.408 22.583 3.950  1.790  -1.271 O19  IH1 22 
IH1 N20  N20  N  0 1 Y N N 17.895 -16.205 23.218 3.034  -0.267 -0.867 N20  IH1 23 
IH1 C12  C12  C  0 1 N N N 17.188 -12.681 20.705 1.081  0.268  3.008  C12  IH1 24 
IH1 O12  O12  O  0 1 N N N 17.375 -12.198 19.528 0.406  0.740  2.118  O12  IH1 25 
IH1 C1   C1   C  0 1 N N N 14.876 -12.188 20.448 -0.727 0.763  4.563  C1   IH1 26 
IH1 C2   C2   C  0 1 N N N 13.635 -12.018 21.112 -1.022 0.601  6.056  C2   IH1 27 
IH1 C3   C3   C  0 1 N N N 13.126 -10.671 21.583 -2.414 1.155  6.364  C3   IH1 28 
IH1 C4   C4   C  0 1 N N N 11.944 -10.779 22.369 -2.709 0.994  7.857  C4   IH1 29 
IH1 C5   C5   C  0 1 N N N 12.241 -11.602 23.721 -2.656 -0.488 8.229  C5   IH1 30 
IH1 C6   C6   C  0 1 N N N 12.593 -12.982 23.089 -1.263 -1.042 7.921  C6   IH1 31 
IH1 N9   N9   N  0 1 N N N 15.823 -12.469 20.990 0.605  0.232  4.268  N9   IH1 32 
IH1 C7   C7   C  0 1 N N N 13.551 -13.173 22.148 -0.969 -0.881 6.429  C7   IH1 33 
IH1 C8   C8   C  0 1 N N N 10.975 -11.810 24.271 -2.946 -0.647 9.700  C8   IH1 34 
IH1 N11  N11  N  0 1 N N N 10.373 -12.934 24.210 -3.549 -1.788 10.159 N11  IH1 35 
IH1 N10  N10  N  0 1 N N N 10.499 -10.827 24.997 -2.625 0.292  10.527 N10  IH1 36 
IH1 HC28 HC28 H  0 0 N N N 21.266 -13.266 26.459 -1.325 1.926  -6.880 HC28 IH1 37 
IH1 HC29 HC29 H  0 0 N N N 19.131 -14.382 27.076 0.867  1.226  -6.004 HC29 IH1 38 
IH1 HC25 HC25 H  0 0 N N N 20.253 -18.004 25.130 -0.864 -2.394 -4.560 HC25 IH1 39 
IH1 HC26 HC26 H  0 0 N N N 22.410 -16.957 24.537 -3.058 -1.692 -5.429 HC26 IH1 40 
IH1 H231 1H23 H  0 0 N N N 18.485 -18.623 24.655 0.880  -0.879 -2.351 H231 IH1 41 
IH1 H232 2H23 H  0 0 N N N 16.910 -18.768 25.317 1.603  0.630  -2.956 H232 IH1 42 
IH1 H221 1H22 H  0 0 N N N 16.655 -17.810 23.030 3.859  -0.384 -2.792 H221 IH1 43 
IH1 H222 2H22 H  0 0 N N N 16.125 -16.611 24.141 3.136  -1.894 -2.187 H222 IH1 44 
IH1 HC13 HC13 H  0 0 N N N 18.260 -12.244 22.524 2.497  -1.333 2.968  HC13 IH1 45 
IH1 HC14 HC14 H  0 0 N N N 20.022 -11.869 20.772 3.813  0.110  4.445  HC14 IH1 46 
IH1 HC15 HC15 H  0 0 N N N 21.551 -13.349 20.251 4.765  2.101  3.646  HC15 IH1 47 
IH1 H161 1H16 H  0 0 N N N 20.524 -15.884 20.455 2.764  2.838  1.831  H161 IH1 48 
IH1 H162 2H16 H  0 0 N N N 21.311 -15.515 21.915 4.470  2.785  1.313  H162 IH1 49 
IH1 HC11 1HC1 H  0 0 N N N 14.721 -12.934 19.634 -1.472 0.216  3.985  HC11 IH1 50 
IH1 HC12 2HC1 H  0 0 N N N 15.081 -11.252 19.876 -0.765 1.819  4.298  HC12 IH1 51 
IH1 HC2  HC2  H  0 1 N N N 12.866 -12.058 20.305 -0.277 1.148  6.635  HC2  IH1 52 
IH1 HC31 1HC3 H  0 0 N N N 13.920 -10.110 22.128 -3.159 0.609  5.786  HC31 IH1 53 
IH1 HC32 2HC3 H  0 0 N N N 12.974 -9.976  20.723 -2.452 2.212  6.099  HC32 IH1 54 
IH1 HC41 1HC4 H  0 0 N N N 11.494 -9.781  22.581 -3.701 1.388  8.076  HC41 IH1 55 
IH1 HC42 2HC4 H  0 0 N N N 11.100 -11.221 21.790 -1.964 1.540  8.435  HC42 IH1 56 
IH1 HC5  HC5  H  0 1 N N N 12.970 -11.160 24.438 -3.400 -1.035 7.651  HC5  IH1 57 
IH1 HC61 1HC6 H  0 0 N N N 12.822 -13.675 23.931 -0.519 -0.496 8.500  HC61 IH1 58 
IH1 HC62 2HC6 H  0 0 N N N 11.645 -13.401 22.677 -1.226 -2.099 8.187  HC62 IH1 59 
IH1 HN9  HN9  H  0 1 N N N 15.364 -12.544 21.897 1.146  -0.144 4.980  HN9  IH1 60 
IH1 HC71 1HC7 H  0 0 N N N 13.413 -14.154 21.636 -1.713 -1.428 5.850  HC71 IH1 61 
IH1 HC72 2HC7 H  0 0 N N N 14.543 -13.350 22.624 0.022  -1.276 6.209  HC72 IH1 62 
IH1 H111 1H11 H  0 0 N N N 9.447  -13.086 24.611 -3.736 -1.891 11.106 H111 IH1 63 
IH1 H112 2H11 H  0 0 N N N 10.997 -13.638 24.602 -3.793 -2.492 9.538  H112 IH1 64 
IH1 HN10 HN10 H  0 0 N N N 10.976 -10.124 24.432 -2.198 1.100  10.202 HN10 IH1 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 
IH1 C27 C28  DOUB Y N 1  
IH1 C27 C26  SING Y N 2  
IH1 C27 BR   SING N N 3  
IH1 C28 C29  SING Y N 4  
IH1 C28 HC28 SING N N 5  
IH1 C29 C24  DOUB Y N 6  
IH1 C29 HC29 SING N N 7  
IH1 C24 C25  SING Y N 8  
IH1 C24 S    SING N N 9  
IH1 C25 C26  DOUB Y N 10 
IH1 C25 HC25 SING N N 11 
IH1 C26 HC26 SING N N 12 
IH1 S   O1   DOUB N N 13 
IH1 S   O2   DOUB N N 14 
IH1 S   C23  SING N N 15 
IH1 C23 C22  SING N N 16 
IH1 C23 H231 SING N N 17 
IH1 C23 H232 SING N N 18 
IH1 C22 N20  SING N N 19 
IH1 C22 H221 SING N N 20 
IH1 C22 H222 SING N N 21 
IH1 C13 C14  SING N N 22 
IH1 C13 N18  SING N N 23 
IH1 C13 C12  SING N N 24 
IH1 C13 HC13 SING N N 25 
IH1 C14 C15  DOUB N N 26 
IH1 C14 HC14 SING N N 27 
IH1 C15 C16  SING N N 28 
IH1 C15 HC15 SING N N 29 
IH1 C16 N17  SING N N 30 
IH1 C16 H161 SING N N 31 
IH1 C16 H162 SING N N 32 
IH1 C19 N17  SING Y N 33 
IH1 C19 O19  DOUB N N 34 
IH1 C19 N20  SING Y N 35 
IH1 C21 N18  SING Y N 36 
IH1 C21 O21  DOUB N N 37 
IH1 C21 N20  SING Y N 38 
IH1 N17 N18  SING Y N 39 
IH1 C12 O12  DOUB N N 40 
IH1 C12 N9   SING N N 41 
IH1 C1  C2   SING N N 42 
IH1 C1  N9   SING N N 43 
IH1 C1  HC11 SING N N 44 
IH1 C1  HC12 SING N N 45 
IH1 C2  C3   SING N N 46 
IH1 C2  C7   SING N N 47 
IH1 C2  HC2  SING N N 48 
IH1 C3  C4   SING N N 49 
IH1 C3  HC31 SING N N 50 
IH1 C3  HC32 SING N N 51 
IH1 C4  C5   SING N N 52 
IH1 C4  HC41 SING N N 53 
IH1 C4  HC42 SING N N 54 
IH1 C5  C6   SING N N 55 
IH1 C5  C8   SING N N 56 
IH1 C5  HC5  SING N N 57 
IH1 C6  C7   SING N N 58 
IH1 C6  HC61 SING N N 59 
IH1 C6  HC62 SING N N 60 
IH1 N9  HN9  SING N N 61 
IH1 C7  HC71 SING N N 62 
IH1 C7  HC72 SING N N 63 
IH1 C8  N11  SING N N 64 
IH1 C8  N10  DOUB N N 65 
IH1 N11 H111 SING N N 66 
IH1 N11 H112 SING N N 67 
IH1 N10 HN10 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 
IH1 SMILES           ACDLabs              10.04 Brc1ccc(cc1)S(=O)(=O)CCN2C(=O)N4N(C2=O)CC=CC4C(=O)NCC3CCC(C(=[N@H])N)CC3 
IH1 InChI            InChI                1.02b 
InChI=1/C23H29BrN6O5S/c24-17-7-9-18(10-8-17)36(34,35)13-12-28-22(32)29-11-1-2-19(30(29)23(28)33)21(31)27-14-15-3-5-16(6-4-15)20(25)26/h1-2,7-10,15-16,19H,3-6,11-14H2,(H3,25,26)(H,27,31)/t15-,16-,19-/m0/s1/f/h25,27H,26H2/b25-20+ 
IH1 InChIKey         InChI                1.02b CAGDDDRYEVLPOJ-NTJSOIQLDW 
IH1 SMILES_CANONICAL CACTVS               3.341 NC(=N)[C@@H]1CC[C@H](CC1)CNC(=O)[C@@H]2C=CCN3N2C(=O)N(CC[S](=O)(=O)c4ccc(Br)cc4)C3=O 
IH1 SMILES           CACTVS               3.341 NC(=N)[CH]1CC[CH](CC1)CNC(=O)[CH]2C=CCN3N2C(=O)N(CC[S](=O)(=O)c4ccc(Br)cc4)C3=O 
IH1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1S(=O)(=O)CCN2C(=O)N3CC=C[C@H](N3C2=O)C(=O)NCC4CCC(CC4)C(=N)N)Br 
IH1 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1S(=O)(=O)CCN2C(=O)N3CC=CC(N3C2=O)C(=O)NCC4CCC(CC4)C(=N)N)Br 
# 
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 
IH1 "SYSTEMATIC NAME" ACDLabs              10.04 (5S)-2-{2-[(4-bromophenyl)sulfonyl]ethyl}-N-[(trans-4-carbamimidoylcyclohexyl)methyl]-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide 
IH1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (8S)-2-[2-(4-bromophenyl)sulfonylethyl]-N-[(4-carbamimidoylcyclohexyl)methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-8-carboxamide                   
# 
