data_IH2
# 
_chem_comp.id                                    IH2 
_chem_comp.name                                  "2-(2,2-DIPHENYL-ETHYL)-7-METHYL-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                               "C30 H36 N6 O3" 
_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                        528.645 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IH2 
_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        1C4V 
_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 
IH2 N9   N9   N 0 1 N N N 15.625 -11.694 20.206 0.121  0.163  3.286  N9   IH2 1  
IH2 C1   C1   C 0 1 N N N 14.186 -11.531 19.518 -0.247 1.187  4.267  C1   IH2 2  
IH2 N10  N10  N 0 1 N N N 10.218 -12.983 24.176 -1.969 -1.272 10.331 N10  IH2 3  
IH2 N11  N11  N 0 1 N N N 10.602 -10.730 24.419 0.197  -0.482 10.301 N11  IH2 4  
IH2 C8   C8   C 0 1 N N N 10.899 -11.917 23.841 -0.939 -0.625 9.701  C8   IH2 5  
IH2 C2   C2   C 0 1 N N N 13.185 -11.674 20.464 -0.053 0.634  5.680  C2   IH2 6  
IH2 C7   C7   C 0 1 N N N 13.712 -12.726 21.490 -0.437 1.704  6.704  C7   IH2 7  
IH2 C6   C6   C 0 1 N N N 12.546 -13.047 22.285 -0.243 1.151  8.117  C6   IH2 8  
IH2 C5   C5   C 0 1 N N N 11.854 -11.817 22.847 -1.130 -0.080 8.309  C5   IH2 9  
IH2 C4   C4   C 0 1 N N N 12.172 -10.515 22.270 -0.745 -1.150 7.285  C4   IH2 10 
IH2 C3   C3   C 0 1 N N N 12.900 -10.296 21.090 -0.940 -0.597 5.872  C3   IH2 11 
IH2 C17  C17  C 0 1 N N N 19.773 -14.691 20.114 2.601  0.832  -0.308 C17  IH2 12 
IH2 N18  N18  N 0 1 Y N N 19.005 -14.879 21.224 1.331  0.613  -1.014 N18  IH2 13 
IH2 C20  C20  C 0 1 Y N N 18.748 -16.082 21.782 0.915  0.971  -2.227 C20  IH2 14 
IH2 O20  O20  O 0 1 N N N 19.186 -17.212 21.633 1.560  1.593  -3.048 O20  IH2 15 
IH2 N21  N21  N 0 1 Y N N 17.836 -15.846 22.680 -0.349 0.522  -2.387 N21  IH2 16 
IH2 C22  C22  C 0 1 Y N N 17.499 -14.517 22.633 -0.738 -0.125 -1.267 C22  IH2 17 
IH2 O22  O22  O 0 1 N N N 16.708 -14.056 23.309 -1.820 -0.648 -1.085 O22  IH2 18 
IH2 N19  N19  N 0 1 Y N N 18.250 -13.937 21.767 0.269  -0.090 -0.397 N19  IH2 19 
IH2 C13  C13  C 0 1 N N S 17.825 -12.806 20.910 0.408  -0.626 0.960  C13  IH2 20 
IH2 C14  C14  C 0 1 N N N 18.836 -12.424 20.059 1.856  -1.019 1.147  C14  IH2 21 
IH2 C15  C15  C 0 1 N N N 19.562 -13.292 19.461 2.835  -0.369 0.578  C15  IH2 22 
IH2 C12  C12  C 0 1 N N N 16.340 -12.815 20.323 0.029  0.427  1.968  C12  IH2 23 
IH2 C16  C16  C 0 1 N N N 20.554 -12.778 18.604 4.250  -0.829 0.820  C16  IH2 24 
IH2 O12  O12  O 0 1 N N N 15.734 -14.072 20.091 -0.357 1.514  1.593  O12  IH2 25 
IH2 C23  C23  C 0 1 N N N 17.395 -16.876 23.528 -1.169 0.709  -3.587 C23  IH2 26 
IH2 C24  C24  C 0 1 N N N 18.083 -16.567 24.916 -0.947 -0.462 -4.544 C24  IH2 27 
IH2 C28  C28  C 0 1 Y N N 22.198 -14.601 25.662 -3.339 0.081  -8.042 C28  IH2 28 
IH2 C29  C29  C 0 1 Y N N 21.155 -13.953 26.043 -2.533 1.109  -7.588 C29  IH2 29 
IH2 C30  C30  C 0 1 Y N N 19.811 -14.535 25.781 -1.759 0.933  -6.457 C30  IH2 30 
IH2 C25  C25  C 0 1 Y N N 19.472 -15.804 25.109 -1.791 -0.270 -5.778 C25  IH2 31 
IH2 C26  C26  C 0 1 Y N N 20.537 -16.448 24.720 -2.592 -1.300 -6.234 C26  IH2 32 
IH2 C27  C27  C 0 1 Y N N 21.885 -15.862 24.949 -3.369 -1.123 -7.364 C27  IH2 33 
IH2 C34  C34  C 0 1 Y N N 17.703 -19.243 28.147 3.174  -0.633 -5.652 C34  IH2 34 
IH2 C35  C35  C 0 1 Y N N 18.560 -19.623 26.991 2.570  -1.730 -5.065 C35  IH2 35 
IH2 C36  C36  C 0 1 Y N N 18.577 -18.799 25.918 1.236  -1.675 -4.707 C36  IH2 36 
IH2 C31  C31  C 0 1 Y N N 17.795 -17.599 25.933 0.507  -0.523 -4.935 C31  IH2 37 
IH2 C32  C32  C 0 1 Y N N 16.911 -17.294 27.085 1.109  0.571  -5.526 C32  IH2 38 
IH2 C33  C33  C 0 1 Y N N 16.887 -18.109 28.200 2.445  0.517  -5.880 C33  IH2 39 
IH2 HN9  HN9  H 0 1 N N N 16.180 -10.959 20.644 0.430  -0.705 3.586  HN9  IH2 40 
IH2 H11  1H1  H 0 1 N N N 14.097 -10.569 18.959 0.384  2.065  4.130  H11  IH2 41 
IH2 H12  2H1  H 0 1 N N N 14.052 -12.231 18.660 -1.291 1.466  4.126  H12  IH2 42 
IH2 H101 1H10 H 0 0 N N N 10.441 -13.877 23.740 -1.846 -1.622 11.227 H101 IH2 43 
IH2 H102 2H10 H 0 0 N N N 9.225  -12.792 24.038 -2.822 -1.379 9.881  H102 IH2 44 
IH2 HN11 HN11 H 0 0 N N N 11.264 -10.088 23.983 0.320  -0.832 11.197 HN11 IH2 45 
IH2 H2   H2   H 0 1 N N N 12.216 -12.032 20.043 0.991  0.355  5.821  H2   IH2 46 
IH2 H71  1H7  H 0 1 N N N 14.210 -13.609 21.027 0.194  2.582  6.567  H71  IH2 47 
IH2 H72  2H7  H 0 1 N N N 14.594 -12.388 22.082 -1.482 1.983  6.563  H72  IH2 48 
IH2 H61  1H6  H 0 1 N N N 11.830 -13.676 21.706 0.800  0.872  8.258  H61  IH2 49 
IH2 H62  2H6  H 0 1 N N N 12.804 -13.765 23.098 -0.517 1.913  8.846  H62  IH2 50 
IH2 H5   H5   H 0 1 N N N 12.241 -12.042 23.867 -2.175 0.198  8.168  H5   IH2 51 
IH2 H41  1H4  H 0 1 N N N 11.202 -9.978  22.147 0.298  -1.429 7.426  H41  IH2 52 
IH2 H42  2H4  H 0 1 N N N 12.684 -9.931  23.070 -1.377 -2.028 7.422  H42  IH2 53 
IH2 H31  1H3  H 0 1 N N N 13.823 -9.692  21.253 -1.984 -0.318 5.731  H31  IH2 54 
IH2 H32A 2H3  H 0 0 N N N 12.391 -9.595  20.387 -0.666 -1.359 5.142  H32A IH2 55 
IH2 H171 1H17 H 0 0 N N N 20.850 -14.867 20.340 2.539  1.739  0.293  H171 IH2 56 
IH2 H172 2H17 H 0 0 N N N 19.607 -15.506 19.371 3.415  0.919  -1.028 H172 IH2 57 
IH2 H13  H13  H 0 1 N N N 17.666 -11.956 21.614 -0.230 -1.500 1.080  H13  IH2 58 
IH2 H14  H14  H 0 1 N N N 19.076 -11.368 19.845 2.088  -1.867 1.774  H14  IH2 59 
IH2 H161 1H16 H 0 0 N N N 20.403 -11.776 18.136 4.242  -1.697 1.480  H161 IH2 60 
IH2 H162 2H16 H 0 0 N N N 21.529 -12.777 19.145 4.711  -1.099 -0.129 H162 IH2 61 
IH2 H163 3H16 H 0 0 N N N 20.751 -13.522 17.798 4.820  -0.024 1.284  H163 IH2 62 
IH2 H231 1H23 H 0 0 N N N 16.285 -16.977 23.582 -2.221 0.752  -3.304 H231 IH2 63 
IH2 H232 2H23 H 0 0 N N N 17.594 -17.902 23.139 -0.887 1.639  -4.079 H232 IH2 64 
IH2 H24  H24  H 0 1 N N N 17.532 -15.610 25.075 -1.230 -1.393 -4.052 H24  IH2 65 
IH2 H28  H28  H 0 1 N N N 23.179 -14.157 25.902 -3.944 0.219  -8.925 H28  IH2 66 
IH2 H29  H29  H 0 1 N N N 21.388 -12.997 26.542 -2.509 2.050  -8.118 H29  IH2 67 
IH2 H30  H30  H 0 1 N N N 18.948 -13.945 26.133 -1.130 1.736  -6.102 H30  IH2 68 
IH2 H26  H26  H 0 1 N N N 20.314 -17.413 24.234 -2.616 -2.241 -5.705 H26  IH2 69 
IH2 H27  H27  H 0 1 N N N 22.745 -16.423 24.546 -3.999 -1.926 -7.718 H27  IH2 70 
IH2 H34  H34  H 0 1 N N N 17.669 -19.865 29.057 4.217  -0.676 -5.931 H34  IH2 71 
IH2 H35  H35  H 0 1 N N N 19.190 -20.526 26.928 3.140  -2.629 -4.887 H35  IH2 72 
IH2 H36  H36  H 0 1 N N N 19.205 -19.095 25.061 0.764  -2.531 -4.249 H36  IH2 73 
IH2 H32  H32  H 0 1 N N N 16.239 -16.419 27.113 0.539  1.471  -5.705 H32  IH2 74 
IH2 H33  H33  H 0 1 N N N 16.258 -17.870 29.074 2.917  1.374  -6.338 H33  IH2 75 
# 
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 
IH2 N9  C1   SING N N 1  
IH2 N9  C12  SING N N 2  
IH2 N9  HN9  SING N N 3  
IH2 C1  C2   SING N N 4  
IH2 C1  H11  SING N N 5  
IH2 C1  H12  SING N N 6  
IH2 N10 C8   SING N N 7  
IH2 N10 H101 SING N N 8  
IH2 N10 H102 SING N N 9  
IH2 N11 C8   DOUB N E 10 
IH2 N11 HN11 SING N N 11 
IH2 C8  C5   SING N N 12 
IH2 C2  C7   SING N N 13 
IH2 C2  C3   SING N N 14 
IH2 C2  H2   SING N N 15 
IH2 C7  C6   SING N N 16 
IH2 C7  H71  SING N N 17 
IH2 C7  H72  SING N N 18 
IH2 C6  C5   SING N N 19 
IH2 C6  H61  SING N N 20 
IH2 C6  H62  SING N N 21 
IH2 C5  C4   SING N N 22 
IH2 C5  H5   SING N N 23 
IH2 C4  C3   SING N N 24 
IH2 C4  H41  SING N N 25 
IH2 C4  H42  SING N N 26 
IH2 C3  H31  SING N N 27 
IH2 C3  H32A SING N N 28 
IH2 C17 N18  SING N N 29 
IH2 C17 C15  SING N N 30 
IH2 C17 H171 SING N N 31 
IH2 C17 H172 SING N N 32 
IH2 N18 C20  SING Y N 33 
IH2 N18 N19  SING Y N 34 
IH2 C20 O20  DOUB N N 35 
IH2 C20 N21  SING Y N 36 
IH2 N21 C22  SING Y N 37 
IH2 N21 C23  SING N N 38 
IH2 C22 O22  DOUB N N 39 
IH2 C22 N19  SING Y N 40 
IH2 N19 C13  SING N N 41 
IH2 C13 C14  SING N N 42 
IH2 C13 C12  SING N N 43 
IH2 C13 H13  SING N N 44 
IH2 C14 C15  DOUB N N 45 
IH2 C14 H14  SING N N 46 
IH2 C15 C16  SING N N 47 
IH2 C12 O12  DOUB N N 48 
IH2 C16 H161 SING N N 49 
IH2 C16 H162 SING N N 50 
IH2 C16 H163 SING N N 51 
IH2 C23 C24  SING N N 52 
IH2 C23 H231 SING N N 53 
IH2 C23 H232 SING N N 54 
IH2 C24 C25  SING N N 55 
IH2 C24 C31  SING N N 56 
IH2 C24 H24  SING N N 57 
IH2 C28 C29  DOUB Y N 58 
IH2 C28 C27  SING Y N 59 
IH2 C28 H28  SING N N 60 
IH2 C29 C30  SING Y N 61 
IH2 C29 H29  SING N N 62 
IH2 C30 C25  DOUB Y N 63 
IH2 C30 H30  SING N N 64 
IH2 C25 C26  SING Y N 65 
IH2 C26 C27  DOUB Y N 66 
IH2 C26 H26  SING N N 67 
IH2 C27 H27  SING N N 68 
IH2 C34 C35  DOUB Y N 69 
IH2 C34 C33  SING Y N 70 
IH2 C34 H34  SING N N 71 
IH2 C35 C36  SING Y N 72 
IH2 C35 H35  SING N N 73 
IH2 C36 C31  DOUB Y N 74 
IH2 C36 H36  SING N N 75 
IH2 C31 C32  SING Y N 76 
IH2 C32 C33  DOUB Y N 77 
IH2 C32 H32  SING N N 78 
IH2 C33 H33  SING N N 79 
# 
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 
IH2 SMILES           ACDLabs              10.04 O=C(NCC1CCC(C(=[N@H])N)CC1)C3C=C(CN2C(=O)N(C(=O)N23)CC(c4ccccc4)c5ccccc5)C 
IH2 InChI            InChI                1.02b 
InChI=1/C30H36N6O3/c1-20-16-26(28(37)33-17-21-12-14-24(15-13-21)27(31)32)36-30(39)34(29(38)35(36)18-20)19-25(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-11,16,21,24-26H,12-15,17-19H2,1H3,(H3,31,32)(H,33,37)/t21-,24-,26-/m0/s1/f/h31,33H,32H2/b31-27+ 
IH2 InChIKey         InChI                1.02b HKVVMQTWGPLJEV-IFEZXPSYDM 
IH2 SMILES_CANONICAL CACTVS               3.341 CC1=C[C@H](N2N(C1)C(=O)N(CC(c3ccccc3)c4ccccc4)C2=O)C(=O)NC[C@H]5CC[C@@H](CC5)C(N)=N 
IH2 SMILES           CACTVS               3.341 CC1=C[CH](N2N(C1)C(=O)N(CC(c3ccccc3)c4ccccc4)C2=O)C(=O)NC[CH]5CC[CH](CC5)C(N)=N 
IH2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(\C1CCC(CC1)CNC(=O)[C@@H]2C=C(CN3N2C(=O)N(C3=O)CC(c4ccccc4)c5ccccc5)C)/N 
IH2 SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(C1CCC(CC1)CNC(=O)C2C=C(CN3N2C(=O)N(C3=O)CC(c4ccccc4)c5ccccc5)C)N 
# 
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 
IH2 "SYSTEMATIC NAME" ACDLabs              10.04 (5S)-N-[(trans-4-carbamimidoylcyclohexyl)methyl]-2-(2,2-diphenylethyl)-7-methyl-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide 
IH2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (8S)-N-[(4-carbamimidoylcyclohexyl)methyl]-2-(2,2-diphenylethyl)-6-methyl-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-8-carboxamide                 
# 
