data_HG4 # _chem_comp.id HG4 _chem_comp.name "1,1'-(butane-1,4-diyl)bis{2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-1H-benzimidazole-5-carboxamide}" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H38 N12 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-29 _chem_comp.pdbx_modified_date 2018-11-02 _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 678.744 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HG4 _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 6DXL _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 HG4 C10 C1 C 0 1 Y N N 69.246 -12.370 75.788 2.747 5.168 0.876 C10 HG4 1 HG4 C15 C2 C 0 1 Y N N 69.130 -12.243 77.180 2.614 3.779 0.804 C15 HG4 2 HG4 C17 C3 C 0 1 Y N N 67.917 -11.640 77.398 3.865 3.310 0.441 C17 HG4 3 HG4 C22 C4 C 0 1 Y N N 65.188 -11.256 79.905 3.777 -0.403 0.399 C22 HG4 4 HG4 C24 C5 C 0 1 Y N N 64.588 -10.512 81.833 5.027 -2.162 0.090 C24 HG4 5 HG4 C28 C6 C 0 1 Y N N 62.118 -10.252 83.062 4.477 -4.882 0.290 C28 HG4 6 HG4 C01 C7 C 0 1 N N N 65.818 -10.865 74.332 6.214 4.609 -1.566 C01 HG4 7 HG4 C05 C8 C 0 1 N N N 66.092 -10.807 75.810 6.081 4.387 -0.058 C05 HG4 8 HG4 C11 C9 C 0 1 N N N 70.366 -12.965 74.997 1.658 6.145 1.235 C11 HG4 9 HG4 C18 C10 C 0 1 N N N 67.242 -11.221 78.658 4.255 1.907 0.232 C18 HG4 10 HG4 C25 C11 C 0 1 Y N N 64.524 -9.986 83.122 6.036 -3.087 -0.168 C25 HG4 11 HG4 C27 C12 C 0 1 Y N N 63.276 -9.861 83.735 5.760 -4.448 -0.068 C27 HG4 12 HG4 C30 C13 C 0 1 Y N N 62.175 -10.773 81.782 3.487 -3.977 0.544 C30 HG4 13 HG4 C32 C14 C 0 1 Y N N 63.423 -10.894 81.184 3.744 -2.615 0.448 C32 HG4 14 HG4 C34 C15 C 0 1 N N N 62.933 -11.885 78.894 1.562 -1.448 1.022 C34 HG4 15 HG4 C37 C16 C 0 1 N N N 62.571 -13.347 79.100 0.691 -1.461 -0.235 C37 HG4 16 HG4 C40 C17 C 0 1 N N N 63.444 -14.297 78.297 -0.785 -1.424 0.167 C40 HG4 17 HG4 C43 C18 C 0 1 N N N 63.119 -15.763 78.540 -1.656 -1.437 -1.091 C43 HG4 18 HG4 C47 C19 C 0 1 Y N N 62.309 -16.460 76.233 -3.829 -0.282 -0.520 C47 HG4 19 HG4 C50 C20 C 0 1 N N N 63.698 -16.369 74.252 -4.219 2.050 -0.458 C50 HG4 20 HG4 C52 C21 C 0 1 Y N N 65.049 -16.007 73.743 -3.715 3.431 -0.513 C52 HG4 21 HG4 C53 C22 C 0 1 Y N N 65.449 -15.329 72.620 -2.438 3.836 -0.862 C53 HG4 22 HG4 C55 C23 C 0 1 Y N N 66.847 -15.317 72.653 -2.452 5.229 -0.763 C55 HG4 23 HG4 C56 C24 C 0 1 N N N 67.798 -14.707 71.676 -1.293 6.151 -1.043 C56 HG4 24 HG4 C62 C25 C 0 1 N N N 66.369 -17.131 75.628 -5.820 4.620 0.176 C62 HG4 25 HG4 C65 C26 C 0 1 N N N 66.893 -16.277 76.751 -5.904 4.669 1.702 C65 HG4 26 HG4 C70 C27 C 0 1 Y N N 60.309 -17.150 76.684 -5.147 -1.975 -0.138 C70 HG4 27 HG4 C71 C28 C 0 1 Y N N 59.007 -17.649 76.657 -6.190 -2.849 0.160 C71 HG4 28 HG4 C73 C29 C 0 1 Y N N 58.286 -17.712 77.851 -5.964 -4.223 0.132 C73 HG4 29 HG4 C74 C30 C 0 1 Y N N 58.863 -17.285 79.047 -4.697 -4.721 -0.195 C74 HG4 30 HG4 C76 C31 C 0 1 Y N N 60.154 -16.791 79.083 -3.672 -3.867 -0.488 C76 HG4 31 HG4 C78 C32 C 0 1 Y N N 60.859 -16.731 77.890 -3.880 -2.494 -0.465 C78 HG4 32 HG4 C79 C33 C 0 1 N N N 56.884 -18.248 77.840 -7.064 -5.157 0.447 C79 HG4 33 HG4 C84 C34 C 0 1 N N N 63.187 -9.295 85.122 6.823 -5.437 -0.338 C84 HG4 34 HG4 N08 N1 N 0 1 Y N N 67.367 -11.422 76.172 4.664 4.411 0.316 N08 HG4 35 HG4 N09 N2 N 0 1 Y N N 68.177 -11.876 75.169 3.985 5.468 0.580 N09 HG4 36 HG4 N20 N3 N 0 1 N N N 65.935 -11.613 78.802 3.377 0.918 0.490 N20 HG4 37 HG4 N23 N4 N 0 1 Y N N 65.695 -10.741 81.007 4.981 -0.803 0.078 N23 HG4 38 HG4 N33 N5 N 0 1 Y N N 63.820 -11.365 79.940 2.976 -1.483 0.637 N33 HG4 39 HG4 N46 N6 N 0 1 Y N N 62.142 -16.298 77.584 -3.070 -1.401 -0.706 N46 HG4 40 HG4 N48 N7 N 0 1 N N N 63.487 -16.151 75.587 -3.379 1.017 -0.668 N48 HG4 41 HG4 N60 N8 N 0 1 Y N N 67.309 -15.952 73.726 -3.651 5.593 -0.385 N60 HG4 42 HG4 N61 N9 N 0 1 Y N N 66.190 -16.380 74.386 -4.415 4.571 -0.235 N61 HG4 43 HG4 N69 N10 N 0 1 Y N N 61.227 -16.983 75.646 -5.049 -0.621 -0.187 N69 HG4 44 HG4 N80 N11 N 0 1 N N N 56.618 -19.273 77.039 -6.847 -6.487 0.420 N80 HG4 45 HG4 N85 N12 N 0 1 N N N 63.825 -8.157 85.369 6.558 -6.755 -0.241 N85 HG4 46 HG4 O19 O1 O 0 1 N N N 67.833 -10.554 79.505 5.370 1.640 -0.175 O19 HG4 47 HG4 O51 O2 O 0 1 N N N 62.840 -16.840 73.504 -5.394 1.840 -0.224 O51 HG4 48 HG4 O83 O3 O 0 1 N N N 56.027 -17.730 78.570 -8.165 -4.726 0.731 O83 HG4 49 HG4 O88 O4 O 0 1 N N N 62.530 -9.894 85.984 7.937 -5.062 -0.649 O88 HG4 50 HG4 H16 H1 H 0 1 N N N 69.847 -12.555 77.925 1.725 3.196 0.993 H16 HG4 51 HG4 H29 H2 H 0 1 N N N 61.160 -10.146 83.549 4.270 -5.939 0.366 H29 HG4 52 HG4 H04 H3 H 0 1 N N N 64.849 -10.389 74.119 5.685 3.818 -2.097 H04 HG4 53 HG4 H03 H4 H 0 1 N N N 66.614 -10.333 73.790 5.784 5.575 -1.830 H03 HG4 54 HG4 H02 H5 H 0 1 N N N 65.790 -11.915 74.005 7.268 4.592 -1.843 H02 HG4 55 HG4 H06 H6 H 0 1 N N N 66.108 -9.753 76.124 6.510 3.421 0.207 H06 HG4 56 HG4 H07 H7 H 0 1 N N N 65.284 -11.334 76.339 6.609 5.178 0.474 H07 HG4 57 HG4 H13 H8 H 0 1 N N N 70.130 -12.906 73.924 1.655 6.306 2.313 H13 HG4 58 HG4 H12 H9 H 0 1 N N N 71.293 -12.409 75.199 1.838 7.093 0.727 H12 HG4 59 HG4 H14 H10 H 0 1 N N N 70.500 -14.018 75.286 0.693 5.745 0.925 H14 HG4 60 HG4 H26 H11 H 0 1 N N N 65.423 -9.681 83.637 7.024 -2.751 -0.444 H26 HG4 61 HG4 H31 H12 H 0 1 N N N 61.277 -11.076 81.264 2.500 -4.321 0.819 H31 HG4 62 HG4 H35 H13 H 0 1 N N N 63.438 -11.782 77.922 1.364 -0.540 1.592 H35 HG4 63 HG4 H36 H14 H 0 1 N N N 62.007 -11.291 78.891 1.330 -2.319 1.634 H36 HG4 64 HG4 H38 H15 H 0 1 N N N 61.524 -13.494 78.798 0.923 -0.590 -0.847 H38 HG4 65 HG4 H39 H16 H 0 1 N N N 62.682 -13.588 80.168 0.889 -2.369 -0.805 H39 HG4 66 HG4 H41 H17 H 0 1 N N N 64.495 -14.122 78.572 -1.017 -2.295 0.779 H41 HG4 67 HG4 H42 H18 H 0 1 N N N 63.304 -14.081 77.228 -0.984 -0.516 0.737 H42 HG4 68 HG4 H44 H19 H 0 1 N N N 62.710 -15.868 79.556 -1.424 -0.566 -1.703 H44 HG4 69 HG4 H45 H20 H 0 1 N N N 64.048 -16.347 78.457 -1.458 -2.345 -1.661 H45 HG4 70 HG4 H54 H21 H 0 1 N N N 64.813 -14.893 71.864 -1.607 3.209 -1.149 H54 HG4 71 HG4 H59 H22 H 0 1 N N N 68.831 -14.884 72.010 -1.304 6.439 -2.094 H59 HG4 72 HG4 H58 H23 H 0 1 N N N 67.649 -15.163 70.686 -1.378 7.041 -0.421 H58 HG4 73 HG4 H57 H24 H 0 1 N N N 67.614 -13.624 71.612 -0.358 5.637 -0.817 H57 HG4 74 HG4 H63 H25 H 0 1 N N N 65.398 -17.551 75.929 -6.336 3.731 -0.188 H63 HG4 75 HG4 H64 H26 H 0 1 N N N 67.082 -17.949 75.445 -6.290 5.510 -0.243 H64 HG4 76 HG4 H66 H27 H 0 1 N N N 67.008 -16.891 77.656 -5.434 3.779 2.121 H66 HG4 77 HG4 H67 H28 H 0 1 N N N 67.869 -15.857 76.467 -5.388 5.558 2.066 H67 HG4 78 HG4 H68 H29 H 0 1 N N N 66.185 -15.459 76.950 -6.950 4.706 2.008 H68 HG4 79 HG4 H72 H30 H 0 1 N N N 58.564 -17.981 75.729 -7.167 -2.464 0.412 H72 HG4 80 HG4 H75 H31 H 0 1 N N N 58.291 -17.341 79.961 -4.529 -5.788 -0.216 H75 HG4 81 HG4 H77 H32 H 0 1 N N N 60.599 -16.462 80.010 -2.698 -4.260 -0.738 H77 HG4 82 HG4 H21 H33 H 0 1 N N N 65.513 -12.172 78.088 2.464 1.132 0.739 H21 HG4 83 HG4 H49 H34 H 0 1 N N N 64.228 -15.746 76.123 -2.458 1.185 -0.922 H49 HG4 84 HG4 H82 H35 H 0 1 N N N 55.695 -19.657 77.009 -5.969 -6.831 0.193 H82 HG4 85 HG4 H81 H36 H 0 1 N N N 57.340 -19.661 76.466 -7.569 -7.100 0.627 H81 HG4 86 HG4 H87 H37 H 0 1 N N N 63.786 -7.750 86.282 5.669 -7.054 0.007 H87 HG4 87 HG4 H86 H38 H 0 1 N N N 64.344 -7.707 84.642 7.256 -7.404 -0.419 H86 HG4 88 # 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 HG4 C56 C55 SING N N 1 HG4 C53 C55 SING Y N 2 HG4 C53 C52 DOUB Y N 3 HG4 C55 N60 DOUB Y N 4 HG4 O51 C50 DOUB N N 5 HG4 N60 N61 SING Y N 6 HG4 C52 C50 SING N N 7 HG4 C52 N61 SING Y N 8 HG4 C50 N48 SING N N 9 HG4 C01 C05 SING N N 10 HG4 N61 C62 SING N N 11 HG4 C11 C10 SING N N 12 HG4 N09 C10 DOUB Y N 13 HG4 N09 N08 SING Y N 14 HG4 N48 C47 SING N N 15 HG4 C62 C65 SING N N 16 HG4 N69 C47 DOUB Y N 17 HG4 N69 C70 SING Y N 18 HG4 C10 C15 SING Y N 19 HG4 C05 N08 SING N N 20 HG4 N08 C17 SING Y N 21 HG4 C47 N46 SING Y N 22 HG4 C71 C70 DOUB Y N 23 HG4 C71 C73 SING Y N 24 HG4 C70 C78 SING Y N 25 HG4 N80 C79 SING N N 26 HG4 C15 C17 DOUB Y N 27 HG4 C17 C18 SING N N 28 HG4 N46 C78 SING Y N 29 HG4 N46 C43 SING N N 30 HG4 C79 C73 SING N N 31 HG4 C79 O83 DOUB N N 32 HG4 C73 C74 DOUB Y N 33 HG4 C78 C76 DOUB Y N 34 HG4 C40 C43 SING N N 35 HG4 C40 C37 SING N N 36 HG4 C18 N20 SING N N 37 HG4 C18 O19 DOUB N N 38 HG4 N20 C22 SING N N 39 HG4 C34 C37 SING N N 40 HG4 C34 N33 SING N N 41 HG4 C74 C76 SING Y N 42 HG4 C22 N33 SING Y N 43 HG4 C22 N23 DOUB Y N 44 HG4 N33 C32 SING Y N 45 HG4 N23 C24 SING Y N 46 HG4 C32 C30 DOUB Y N 47 HG4 C32 C24 SING Y N 48 HG4 C30 C28 SING Y N 49 HG4 C24 C25 DOUB Y N 50 HG4 C28 C27 DOUB Y N 51 HG4 C25 C27 SING Y N 52 HG4 C27 C84 SING N N 53 HG4 C84 N85 SING N N 54 HG4 C84 O88 DOUB N N 55 HG4 C15 H16 SING N N 56 HG4 C28 H29 SING N N 57 HG4 C01 H04 SING N N 58 HG4 C01 H03 SING N N 59 HG4 C01 H02 SING N N 60 HG4 C05 H06 SING N N 61 HG4 C05 H07 SING N N 62 HG4 C11 H13 SING N N 63 HG4 C11 H12 SING N N 64 HG4 C11 H14 SING N N 65 HG4 C25 H26 SING N N 66 HG4 C30 H31 SING N N 67 HG4 C34 H35 SING N N 68 HG4 C34 H36 SING N N 69 HG4 C37 H38 SING N N 70 HG4 C37 H39 SING N N 71 HG4 C40 H41 SING N N 72 HG4 C40 H42 SING N N 73 HG4 C43 H44 SING N N 74 HG4 C43 H45 SING N N 75 HG4 C53 H54 SING N N 76 HG4 C56 H59 SING N N 77 HG4 C56 H58 SING N N 78 HG4 C56 H57 SING N N 79 HG4 C62 H63 SING N N 80 HG4 C62 H64 SING N N 81 HG4 C65 H66 SING N N 82 HG4 C65 H67 SING N N 83 HG4 C65 H68 SING N N 84 HG4 C71 H72 SING N N 85 HG4 C74 H75 SING N N 86 HG4 C76 H77 SING N N 87 HG4 N20 H21 SING N N 88 HG4 N48 H49 SING N N 89 HG4 N80 H82 SING N N 90 HG4 N80 H81 SING N N 91 HG4 N85 H87 SING N N 92 HG4 N85 H86 SING N N 93 # 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 HG4 SMILES ACDLabs 12.01 "c6(cc(C(Nc2n(c1c(cc(cc1)C(N)=O)n2)CCCCn5c(NC(c3n(CC)nc(c3)C)=O)nc4c5ccc(c4)C(=O)N)=O)n(CC)n6)C" HG4 InChI InChI 1.03 ;InChI=1S/C34H38N12O4/c1-5-45-27(15-19(3)41-45)31(49)39-33-37-23-17-21(29(35)47)9-11-25(23)43(33)13-7-8-14-44-26-12-10-22(30(36)48)18-24(26)38-34(44)40-32(50)28-16-20(4)42-46(28)6-2/h9-12,15-18H,5-8,13-14H2,1-4H3,(H2,35,47)(H2,36,48)(H,37,39,49)(H,38,40,50) ; HG4 InChIKey InChI 1.03 ICZSAXDKFXTSGL-UHFFFAOYSA-N HG4 SMILES_CANONICAL CACTVS 3.385 "CCn1nc(C)cc1C(=O)Nc2nc3cc(ccc3n2CCCCn4c(NC(=O)c5cc(C)nn5CC)nc6cc(ccc46)C(N)=O)C(N)=O" HG4 SMILES CACTVS 3.385 "CCn1nc(C)cc1C(=O)Nc2nc3cc(ccc3n2CCCCn4c(NC(=O)c5cc(C)nn5CC)nc6cc(ccc46)C(N)=O)C(N)=O" HG4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCn1c(cc(n1)C)C(=O)Nc2nc3cc(ccc3n2CCCCn4c5ccc(cc5nc4NC(=O)c6cc(nn6CC)C)C(=O)N)C(=O)N" HG4 SMILES "OpenEye OEToolkits" 2.0.6 "CCn1c(cc(n1)C)C(=O)Nc2nc3cc(ccc3n2CCCCn4c5ccc(cc5nc4NC(=O)c6cc(nn6CC)C)C(=O)N)C(=O)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 HG4 "SYSTEMATIC NAME" ACDLabs 12.01 "1,1'-(butane-1,4-diyl)bis{2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-1H-benzimidazole-5-carboxamide}" HG4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[4-[5-aminocarbonyl-2-[(2-ethyl-5-methyl-pyrazol-3-yl)carbonylamino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methyl-pyrazol-3-yl)carbonylamino]benzimidazole-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 HG4 "Create component" 2018-06-29 RCSB HG4 "Initial release" 2018-11-07 RCSB #