data_IH3 # _chem_comp.id IH3 _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-(2-AMINO-3H-IMIDAZOL-4-YL)-CYCLOHEXYL]-AMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H35 N7 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 2011-06-04 _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 553.655 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IH3 _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 1C4Y _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 IH3 C1 C1 C 0 1 Y N N 25.345 48.591 -4.832 -0.674 0.228 8.062 C1 IH3 1 IH3 NC NC N 0 1 Y N N 24.507 48.316 -3.752 0.001 0.731 9.151 NC IH3 2 IH3 C3 C3 C 0 1 Y N N 23.447 47.607 -4.192 -0.935 1.159 10.039 C3 IH3 3 IH3 NA NA N 0 1 Y N N 23.597 47.430 -5.507 -2.123 0.934 9.528 NA IH3 4 IH3 C2 C2 C 0 1 Y N N 24.742 48.016 -5.925 -1.986 0.370 8.316 C2 IH3 5 IH3 NB NB N 0 1 N N N 22.440 47.161 -3.460 -0.680 1.735 11.272 NB IH3 6 IH3 N10 N10 N 0 1 N N N 29.062 50.846 -4.202 0.445 -1.488 2.736 N10 IH3 7 IH3 C7 C7 C 0 1 N N N 27.585 51.606 -5.760 -0.376 -2.019 4.977 C7 IH3 8 IH3 C8 C8 C 0 1 N N N 29.009 50.955 -5.439 -0.152 -0.913 3.944 C8 IH3 9 IH3 C9 C9 C 0 1 N N N 28.978 49.454 -5.854 0.788 0.143 4.524 C9 IH3 10 IH3 C4 C4 C 0 1 N N N 27.604 48.700 -5.817 0.164 0.743 5.786 C4 IH3 11 IH3 C5 C5 C 0 1 N N N 26.589 49.325 -4.769 -0.059 -0.362 6.819 C5 IH3 12 IH3 C6 C6 C 0 1 N N N 26.350 50.783 -5.097 -1.000 -1.419 6.239 C6 IH3 13 IH3 N20 N20 N 0 1 Y N N 33.076 49.052 -2.208 -0.456 0.162 -2.650 N20 IH3 14 IH3 C19 C19 C 0 1 Y N N 33.751 50.219 -1.862 0.623 0.917 -2.350 C19 IH3 15 IH3 O19 O19 O 0 1 N N N 35.005 50.312 -1.728 1.002 1.896 -2.964 O19 IH3 16 IH3 N17 N17 N 0 1 Y N N 32.757 51.170 -1.610 1.201 0.403 -1.266 N17 IH3 17 IH3 N18 N18 N 0 1 Y N N 31.486 50.567 -1.893 0.438 -0.725 -0.880 N18 IH3 18 IH3 C21 C21 C 0 1 Y N N 31.717 49.264 -2.303 -0.564 -0.839 -1.749 C21 IH3 19 IH3 O21 O21 O 0 1 N N N 30.853 48.416 -2.598 -1.427 -1.695 -1.735 O21 IH3 20 IH3 C16 C16 C 0 1 N N N 32.911 52.516 -1.258 2.388 0.807 -0.500 C16 IH3 21 IH3 C14 C14 C 0 1 N N N 31.555 53.247 -1.227 3.024 -0.451 0.042 C14 IH3 22 IH3 C13 C13 C 0 1 N N N 30.357 52.645 -1.496 2.321 -1.492 0.398 C13 IH3 23 IH3 C12 C12 C 0 1 N N S 30.338 51.293 -2.231 0.813 -1.523 0.290 C12 IH3 24 IH3 C15 C15 C 0 1 N N N 31.519 54.761 -0.868 4.524 -0.505 0.183 C15 IH3 25 IH3 C11 C11 C 0 1 N N N 30.104 51.494 -3.653 0.198 -0.933 1.532 C11 IH3 26 IH3 O11 O11 O 0 1 N N N 30.907 52.159 -4.314 -0.517 0.042 1.450 O11 IH3 27 IH3 C23 C23 C 0 1 N N N 33.409 46.544 -1.668 -0.861 -0.366 -5.003 C23 IH3 28 IH3 C22 C22 C 0 1 N N N 33.859 47.582 -2.643 -1.366 0.393 -3.775 C22 IH3 29 IH3 C24 C24 C 0 1 Y N N 33.617 47.011 -0.225 -1.798 -0.129 -6.160 C24 IH3 30 IH3 C25 C25 C 0 1 Y N N 32.469 46.998 0.633 -2.169 1.159 -6.495 C25 IH3 31 IH3 C26 C26 C 0 1 Y N N 32.591 47.467 2.017 -3.028 1.377 -7.556 C26 IH3 32 IH3 C27 C27 C 0 1 Y N N 33.863 47.973 2.597 -3.515 0.306 -8.282 C27 IH3 33 IH3 C28 C28 C 0 1 Y N N 35.048 48.004 1.742 -3.143 -0.981 -7.947 C28 IH3 34 IH3 C29 C29 C 0 1 Y N N 34.926 47.526 0.340 -2.281 -1.199 -6.889 C29 IH3 35 IH3 C30 C30 C 0 1 Y N N 34.078 45.204 -2.016 0.517 0.121 -5.365 C30 IH3 36 IH3 C31 C31 C 0 1 Y N N 33.228 44.103 -2.444 1.570 -0.771 -5.434 C31 IH3 37 IH3 C32 C32 C 0 1 Y N N 33.904 42.689 -2.766 2.835 -0.323 -5.766 C32 IH3 38 IH3 C33 C33 C 0 1 Y N N 35.328 42.415 -2.651 3.047 1.016 -6.028 C33 IH3 39 IH3 C34 C34 C 0 1 Y N N 36.170 43.507 -2.252 1.994 1.909 -5.960 C34 IH3 40 IH3 C35 C35 C 0 1 Y N N 35.590 44.866 -1.927 0.728 1.461 -5.633 C35 IH3 41 IH3 HNC HNC H 0 1 N N N 24.648 48.593 -2.780 0.964 0.772 9.264 HNC IH3 42 IH3 HC2 HC2 H 0 1 N N N 25.114 48.023 -6.963 -2.792 0.075 7.661 HC2 IH3 43 IH3 HNB1 1HNB H 0 0 N N N 21.638 46.624 -3.792 -1.416 2.011 11.840 HNB1 IH3 44 IH3 HNB2 2HNB H 0 0 N N N 22.058 47.973 -2.975 0.234 1.863 11.567 HNB2 IH3 45 IH3 HN10 HN10 H 0 0 N N N 28.353 50.303 -3.708 1.018 -2.268 2.802 HN10 IH3 46 IH3 HC71 1HC7 H 0 0 N N N 27.558 52.678 -5.455 -1.046 -2.772 4.563 HC71 IH3 47 IH3 HC72 2HC7 H 0 0 N N N 27.440 51.726 -6.859 0.578 -2.481 5.228 HC72 IH3 48 IH3 HC8 HC8 H 0 1 N N N 29.813 51.551 -5.928 -1.106 -0.451 3.692 HC8 IH3 49 IH3 HC91 1HC9 H 0 0 N N N 29.422 49.349 -6.871 1.743 -0.318 4.776 HC91 IH3 50 IH3 HC92 2HC9 H 0 0 N N N 29.717 48.891 -5.238 0.948 0.931 3.788 HC92 IH3 51 IH3 HC41 1HC4 H 0 0 N N N 27.148 48.649 -6.833 -0.790 1.205 5.535 HC41 IH3 52 IH3 HC42 2HC4 H 0 0 N N N 27.750 47.610 -5.630 0.835 1.497 6.200 HC42 IH3 53 IH3 HC5 HC5 H 0 1 N N N 27.012 49.255 -3.739 0.895 -0.823 7.071 HC5 IH3 54 IH3 HC61 1HC6 H 0 0 N N N 25.997 51.315 -4.183 -1.955 -0.957 5.987 HC61 IH3 55 IH3 HC62 2HC6 H 0 0 N N N 25.450 50.873 -5.749 -1.160 -2.207 6.975 HC62 IH3 56 IH3 H161 1H16 H 0 0 N N N 33.456 52.626 -0.292 2.094 1.465 0.317 H161 IH3 57 IH3 H162 2H16 H 0 0 N N N 33.638 53.032 -1.926 3.093 1.321 -1.154 H162 IH3 58 IH3 HC13 HC13 H 0 0 N N N 29.474 53.206 -1.147 2.834 -2.361 0.782 HC13 IH3 59 IH3 HC12 HC12 H 0 0 N N N 29.482 50.658 -1.902 0.472 -2.551 0.161 HC12 IH3 60 IH3 H151 1H15 H 0 0 N N N 30.537 55.290 -0.845 4.816 -1.473 0.590 H151 IH3 61 IH3 H152 2H15 H 0 0 N N N 32.028 54.908 0.112 4.986 -0.367 -0.794 H152 IH3 62 IH3 H153 3H15 H 0 0 N N N 32.205 55.308 -1.555 4.854 0.286 0.856 H153 IH3 63 IH3 HC23 HC23 H 0 0 N N N 32.308 46.381 -1.748 -0.823 -1.432 -4.780 HC23 IH3 64 IH3 H221 1H22 H 0 0 N N N 33.685 47.290 -3.705 -2.363 0.040 -3.513 H221 IH3 65 IH3 H222 2H22 H 0 0 N N N 34.968 47.676 -2.701 -1.404 1.459 -3.998 H222 IH3 66 IH3 HC25 HC25 H 0 0 N N N 31.507 46.633 0.234 -1.788 1.996 -5.928 HC25 IH3 67 IH3 HC26 HC26 H 0 0 N N N 31.687 47.437 2.648 -3.318 2.384 -7.818 HC26 IH3 68 IH3 HC27 HC27 H 0 0 N N N 33.926 48.319 3.642 -4.186 0.476 -9.111 HC27 IH3 69 IH3 HC28 HC28 H 0 0 N N N 36.005 48.376 2.142 -3.524 -1.818 -8.514 HC28 IH3 70 IH3 HC29 HC29 H 0 0 N N N 35.827 47.554 -0.295 -1.990 -2.206 -6.628 HC29 IH3 71 IH3 HC31 HC31 H 0 0 N N N 32.150 44.324 -2.518 1.404 -1.818 -5.229 HC31 IH3 72 IH3 HC32 HC32 H 0 0 N N N 33.327 41.810 -3.102 3.658 -1.021 -5.819 HC32 IH3 73 IH3 HC33 HC33 H 0 0 N N N 35.752 41.418 -2.858 4.035 1.366 -6.287 HC33 IH3 74 IH3 HC34 HC34 H 0 0 N N N 37.252 43.303 -2.195 2.159 2.956 -6.165 HC34 IH3 75 IH3 HC35 HC35 H 0 0 N N N 36.302 45.646 -1.610 -0.094 2.158 -5.579 HC35 IH3 76 # 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 IH3 C1 NC SING Y N 1 IH3 C1 C2 DOUB Y N 2 IH3 C1 C5 SING N N 3 IH3 NC C3 SING Y N 4 IH3 NC HNC SING N N 5 IH3 C3 NA DOUB Y N 6 IH3 C3 NB SING N N 7 IH3 NA C2 SING Y N 8 IH3 C2 HC2 SING N N 9 IH3 NB HNB1 SING N N 10 IH3 NB HNB2 SING N N 11 IH3 N10 C8 SING N N 12 IH3 N10 C11 SING N N 13 IH3 N10 HN10 SING N N 14 IH3 C7 C8 SING N N 15 IH3 C7 C6 SING N N 16 IH3 C7 HC71 SING N N 17 IH3 C7 HC72 SING N N 18 IH3 C8 C9 SING N N 19 IH3 C8 HC8 SING N N 20 IH3 C9 C4 SING N N 21 IH3 C9 HC91 SING N N 22 IH3 C9 HC92 SING N N 23 IH3 C4 C5 SING N N 24 IH3 C4 HC41 SING N N 25 IH3 C4 HC42 SING N N 26 IH3 C5 C6 SING N N 27 IH3 C5 HC5 SING N N 28 IH3 C6 HC61 SING N N 29 IH3 C6 HC62 SING N N 30 IH3 N20 C19 SING Y N 31 IH3 N20 C21 SING Y N 32 IH3 N20 C22 SING N N 33 IH3 C19 O19 DOUB N N 34 IH3 C19 N17 SING Y N 35 IH3 N17 N18 SING Y N 36 IH3 N17 C16 SING N N 37 IH3 N18 C21 SING Y N 38 IH3 N18 C12 SING N N 39 IH3 C21 O21 DOUB N N 40 IH3 C16 C14 SING N N 41 IH3 C16 H161 SING N N 42 IH3 C16 H162 SING N N 43 IH3 C14 C13 DOUB N N 44 IH3 C14 C15 SING N N 45 IH3 C13 C12 SING N N 46 IH3 C13 HC13 SING N N 47 IH3 C12 C11 SING N N 48 IH3 C12 HC12 SING N N 49 IH3 C15 H151 SING N N 50 IH3 C15 H152 SING N N 51 IH3 C15 H153 SING N N 52 IH3 C11 O11 DOUB N N 53 IH3 C23 C22 SING N N 54 IH3 C23 C24 SING N N 55 IH3 C23 C30 SING N N 56 IH3 C23 HC23 SING N N 57 IH3 C22 H221 SING N N 58 IH3 C22 H222 SING N N 59 IH3 C24 C25 DOUB Y N 60 IH3 C24 C29 SING Y N 61 IH3 C25 C26 SING Y N 62 IH3 C25 HC25 SING N N 63 IH3 C26 C27 DOUB Y N 64 IH3 C26 HC26 SING N N 65 IH3 C27 C28 SING Y N 66 IH3 C27 HC27 SING N N 67 IH3 C28 C29 DOUB Y N 68 IH3 C28 HC28 SING N N 69 IH3 C29 HC29 SING N N 70 IH3 C30 C31 DOUB Y N 71 IH3 C30 C35 SING Y N 72 IH3 C31 C32 SING Y N 73 IH3 C31 HC31 SING N N 74 IH3 C32 C33 DOUB Y N 75 IH3 C32 HC32 SING N N 76 IH3 C33 C34 SING Y N 77 IH3 C33 HC33 SING N N 78 IH3 C34 C35 DOUB Y N 79 IH3 C34 HC34 SING N N 80 IH3 C35 HC35 SING N N 81 # 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 IH3 SMILES ACDLabs 10.04 "O=C1N(C(=O)N2N1C(C=C(C)C2)C(=O)NC4CCC(c3cnc(N)n3)CC4)CC(c5ccccc5)c6ccccc6" IH3 SMILES_CANONICAL CACTVS 3.341 "CC1=C[C@H](N2N(C1)C(=O)N(CC(c3ccccc3)c4ccccc4)C2=O)C(=O)N[C@@H]5CC[C@H](CC5)c6[nH]c(N)nc6" IH3 SMILES CACTVS 3.341 "CC1=C[CH](N2N(C1)C(=O)N(CC(c3ccccc3)c4ccccc4)C2=O)C(=O)N[CH]5CC[CH](CC5)c6[nH]c(N)nc6" IH3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=C[C@H](N2C(=O)N(C(=O)N2C1)CC(c3ccccc3)c4ccccc4)C(=O)NC5CCC(CC5)c6cnc([nH]6)N" IH3 SMILES "OpenEye OEToolkits" 1.5.0 "CC1=CC(N2C(=O)N(C(=O)N2C1)CC(c3ccccc3)c4ccccc4)C(=O)NC5CCC(CC5)c6cnc([nH]6)N" IH3 InChI InChI 1.03 "InChI=1S/C31H35N7O3/c1-20-16-27(28(39)34-24-14-12-23(13-15-24)26-17-33-29(32)35-26)38-31(41)36(30(40)37(38)18-20)19-25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,16-17,23-25,27H,12-15,18-19H2,1H3,(H,34,39)(H3,32,33,35)/t23-,24-,27-/m0/s1" IH3 InChIKey InChI 1.03 OVMGNVGMEOUGCS-DPZBCOQUSA-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 IH3 "SYSTEMATIC NAME" ACDLabs 10.04 "(5S)-N-[trans-4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-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" IH3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5S)-N-[4-(2-amino-3H-imidazol-4-yl)cyclohexyl]-2-(2,2-diphenylethyl)-7-methyl-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IH3 "Create component" 1999-10-13 RCSB IH3 "Modify descriptor" 2011-06-04 RCSB #