data_HUE # _chem_comp.id HUE _chem_comp.name "6-chloranyl-3-[3-[(1~{S})-1-(4-chlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-~{N}-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1~{H}-indole-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H42 Cl2 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-19 _chem_comp.pdbx_modified_date 2019-05-10 _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 669.686 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HUE _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 6Q9Q _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 HUE C2 C1 C 0 1 Y N N 38.507 1.622 16.351 -6.142 -2.143 -2.308 C2 HUE 1 HUE C3 C2 C 0 1 Y N N 38.230 1.033 17.587 -4.807 -2.484 -2.355 C3 HUE 2 HUE C41 C3 C 0 1 Y N N 40.531 -2.318 14.456 0.027 5.212 0.188 C41 HUE 3 HUE C43 C4 C 0 1 Y N N 41.145 -1.679 15.538 0.989 4.839 -0.734 C43 HUE 4 HUE C44 C5 C 0 1 Y N N 40.817 -2.019 16.854 0.733 3.808 -1.621 C44 HUE 5 HUE C46 C6 C 0 1 Y N N 39.869 -3.017 17.094 -0.483 3.152 -1.586 C46 HUE 6 HUE C49 C7 C 0 1 N N N 36.266 -3.162 19.061 -0.687 -0.806 -0.063 C49 HUE 7 HUE C53 C8 C 0 1 N N N 34.949 -5.247 19.373 1.670 -1.419 -0.155 C53 HUE 8 HUE C56 C9 C 0 1 N N N 34.384 -6.289 18.372 2.556 -2.429 -0.887 C56 HUE 9 HUE C60 C10 C 0 1 N N N 33.179 -6.347 16.163 4.793 -3.353 -0.956 C60 HUE 10 HUE C11 C11 C 0 1 Y N N 37.617 -0.276 15.115 -5.698 -0.429 -0.700 C11 HUE 11 HUE C13 C12 C 0 1 Y N N 38.207 0.990 15.128 -6.582 -1.116 -1.482 C13 HUE 12 HUE C15 C13 C 0 1 Y N N 36.292 -3.176 15.834 -3.125 0.855 0.951 C15 HUE 13 HUE C17 C14 C 0 1 Y N N 36.377 -5.005 14.710 -2.990 2.844 1.877 C17 HUE 14 HUE C20 C15 C 0 1 Y N N 35.243 -3.145 14.978 -3.265 0.744 2.326 C20 HUE 15 HUE C21 C16 C 0 1 Y N N 34.125 -2.163 14.718 -3.476 -0.508 3.089 C21 HUE 16 HUE C22 C17 C 0 1 Y N N 33.643 -1.286 15.709 -2.910 -0.661 4.355 C22 HUE 17 HUE C24 C18 C 0 1 Y N N 32.592 -0.398 15.411 -3.111 -1.829 5.060 C24 HUE 18 HUE C26 C19 C 0 1 Y N N 32.030 -0.403 14.129 -3.871 -2.849 4.515 C26 HUE 19 HUE C28 C20 C 0 1 Y N N 32.507 -1.275 13.140 -4.433 -2.704 3.259 C28 HUE 20 HUE C30 C21 C 0 1 Y N N 33.551 -2.154 13.435 -4.245 -1.537 2.546 C30 HUE 21 HUE CL1 CL1 CL 0 0 N N N 39.243 3.195 16.355 -7.283 -3.002 -3.295 CL1 HUE 22 HUE C5 C22 C 0 1 Y N N 37.642 -0.228 17.548 -3.888 -1.796 -1.565 C5 HUE 23 HUE N6 N1 N 0 1 Y N N 37.284 -1.004 18.574 -2.527 -1.910 -1.404 N6 HUE 24 HUE C8 C23 C 0 1 Y N N 36.751 -2.119 18.154 -2.076 -0.980 -0.487 C8 HUE 25 HUE C9 C24 C 0 1 Y N N 36.721 -2.146 16.802 -3.158 -0.237 -0.032 C9 HUE 26 HUE C10 C25 C 0 1 Y N N 37.345 -0.857 16.352 -4.342 -0.761 -0.728 C10 HUE 27 HUE N16 N2 N 0 1 Y N N 36.961 -4.316 15.649 -2.956 2.198 0.691 N16 HUE 28 HUE N19 N3 N 0 1 Y N N 35.373 -4.391 14.290 -3.173 1.984 2.840 N19 HUE 29 HUE C32 C26 C 0 1 N N S 38.197 -4.734 16.343 -2.769 2.810 -0.626 C32 HUE 30 HUE C34 C27 C 0 1 N N N 38.602 -6.211 16.062 -3.896 3.811 -0.887 C34 HUE 31 HUE C38 C28 C 0 1 Y N N 39.252 -3.668 16.016 -1.443 3.526 -0.664 C38 HUE 32 HUE C39 C29 C 0 1 Y N N 39.579 -3.307 14.699 -1.188 4.555 0.222 C39 HUE 33 HUE CL2 CL2 CL 0 0 N N N 42.334 -0.438 15.254 2.516 5.663 -0.779 CL2 HUE 34 HUE O50 O1 O 0 1 N N N 36.609 -3.055 20.233 -0.402 0.049 0.756 O50 HUE 35 HUE N51 N4 N 0 1 N N N 35.485 -4.150 18.575 0.278 -1.593 -0.579 N51 HUE 36 HUE N59 N5 N 0 1 N N N 33.360 -5.672 17.479 3.951 -2.255 -0.461 N59 HUE 37 HUE C63 C30 C 0 1 N N N 32.150 -5.625 15.246 6.219 -3.177 -0.427 C63 HUE 38 HUE N66 N6 N 0 1 N N N 30.899 -5.258 15.976 6.744 -1.876 -0.863 N66 HUE 39 HUE C67 C31 C 0 1 N N N 31.179 -4.591 17.270 5.901 -0.778 -0.368 C67 HUE 40 HUE C70 C32 C 0 1 N N N 32.058 -5.487 18.160 4.476 -0.954 -0.898 C70 HUE 41 HUE C73 C33 C 0 1 N N N 29.746 -4.563 15.312 8.139 -1.702 -0.438 C73 HUE 42 HUE C75 C34 C 0 1 N N N 30.188 -3.809 14.020 8.689 -0.396 -1.015 C75 HUE 43 HUE C78 C35 C 0 1 N N N 29.065 -2.844 13.542 10.142 -0.214 -0.572 C78 HUE 44 HUE C81 C36 C 0 1 N N N 27.691 -3.560 13.382 10.207 -0.164 0.956 C81 HUE 45 HUE C84 C37 C 0 1 N N N 27.325 -4.480 14.583 9.657 -1.470 1.533 C84 HUE 46 HUE C87 C38 C 0 1 N N N 28.492 -5.430 14.973 8.204 -1.652 1.090 C87 HUE 47 HUE H1 H1 H 0 1 N N N 38.459 1.528 18.519 -4.474 -3.281 -3.003 H1 HUE 48 HUE H2 H2 H 0 1 N N N 40.792 -2.048 13.443 0.228 6.014 0.883 H2 HUE 49 HUE H3 H3 H 0 1 N N N 41.294 -1.513 17.680 1.484 3.516 -2.341 H3 HUE 50 HUE H4 H4 H 0 1 N N N 39.612 -3.287 18.108 -0.683 2.347 -2.278 H4 HUE 51 HUE H5 H5 H 0 1 N N N 34.148 -4.881 20.032 1.745 -1.581 0.920 H5 HUE 52 HUE H6 H6 H 0 1 N N N 35.746 -5.699 19.981 1.999 -0.408 -0.394 H6 HUE 53 HUE H7 H7 H 0 1 N N N 33.921 -7.114 18.934 2.227 -3.441 -0.648 H7 HUE 54 HUE H8 H8 H 0 1 N N N 35.208 -6.681 17.758 2.481 -2.267 -1.962 H8 HUE 55 HUE H9 H9 H 0 1 N N N 32.829 -7.375 16.341 4.391 -4.305 -0.609 H9 HUE 56 HUE H10 H10 H 0 1 N N N 34.150 -6.375 15.647 4.806 -3.339 -2.046 H10 HUE 57 HUE H11 H11 H 0 1 N N N 37.383 -0.781 14.190 -6.047 0.368 -0.060 H11 HUE 58 HUE H12 H12 H 0 1 N N N 38.434 1.487 14.196 -7.631 -0.858 -1.460 H12 HUE 59 HUE H13 H13 H 0 1 N N N 36.712 -5.966 14.348 -2.886 3.911 2.007 H13 HUE 60 HUE H14 H14 H 0 1 N N N 34.079 -1.295 16.697 -2.317 0.134 4.782 H14 HUE 61 HUE H15 H15 H 0 1 N N N 32.223 0.281 16.165 -2.674 -1.949 6.041 H15 HUE 62 HUE H16 H16 H 0 1 N N N 31.219 0.273 13.899 -4.025 -3.761 5.071 H16 HUE 63 HUE H17 H17 H 0 1 N N N 32.068 -1.267 12.153 -5.029 -3.501 2.840 H17 HUE 64 HUE H18 H18 H 0 1 N N N 33.918 -2.828 12.676 -4.685 -1.425 1.566 H18 HUE 65 HUE H19 H19 H 0 1 N N N 37.408 -0.763 19.537 -1.964 -2.550 -1.867 H19 HUE 66 HUE H20 H20 H 0 1 N N N 38.004 -4.665 17.424 -2.786 2.036 -1.393 H20 HUE 67 HUE H21 H21 H 0 1 N N N 39.526 -6.449 16.609 -3.757 4.267 -1.868 H21 HUE 68 HUE H22 H22 H 0 1 N N N 37.796 -6.882 16.395 -4.855 3.294 -0.860 H22 HUE 69 HUE H23 H23 H 0 1 N N N 38.770 -6.346 14.983 -3.879 4.586 -0.121 H23 HUE 70 HUE H24 H24 H 0 1 N N N 39.091 -3.798 13.870 -1.939 4.847 0.942 H24 HUE 71 HUE H25 H25 H 0 1 N N N 35.258 -4.128 17.601 0.052 -2.274 -1.232 H25 HUE 72 HUE H27 H27 H 0 1 N N N 31.890 -6.293 14.412 6.210 -3.219 0.663 H27 HUE 73 HUE H28 H28 H 0 1 N N N 32.611 -4.708 14.851 6.852 -3.974 -0.816 H28 HUE 74 HUE H30 H30 H 0 1 N N N 31.703 -3.642 17.082 5.889 -0.793 0.721 H30 HUE 75 HUE H31 H31 H 0 1 N N N 30.229 -4.389 17.786 6.304 0.174 -0.715 H31 HUE 76 HUE H32 H32 H 0 1 N N N 32.213 -5.006 19.137 4.485 -0.913 -1.987 H32 HUE 77 HUE H33 H33 H 0 1 N N N 31.571 -6.462 18.305 3.843 -0.157 -0.508 H33 HUE 78 HUE H34 H34 H 0 1 N N N 29.399 -3.789 16.012 8.736 -2.539 -0.800 H34 HUE 79 HUE H35 H35 H 0 1 N N N 30.398 -4.542 13.227 8.643 -0.432 -2.104 H35 HUE 80 HUE H36 H36 H 0 1 N N N 31.098 -3.229 14.233 8.092 0.441 -0.653 H36 HUE 81 HUE H37 H37 H 0 1 N N N 29.356 -2.418 12.570 10.739 -1.051 -0.934 H37 HUE 82 HUE H38 H38 H 0 1 N N N 28.957 -2.035 14.280 10.534 0.716 -0.983 H38 HUE 83 HUE H39 H39 H 0 1 N N N 26.909 -2.793 13.280 11.242 -0.035 1.271 H39 HUE 84 HUE H40 H40 H 0 1 N N N 27.723 -4.174 12.470 9.610 0.673 1.317 H40 HUE 85 HUE H41 H41 H 0 1 N N N 27.077 -3.849 15.450 10.255 -2.307 1.171 H41 HUE 86 HUE H42 H42 H 0 1 N N N 26.450 -5.088 14.310 9.703 -1.434 2.621 H42 HUE 87 HUE H43 H43 H 0 1 N N N 28.206 -6.028 15.851 7.607 -0.815 1.452 H43 HUE 88 HUE H44 H44 H 0 1 N N N 28.721 -6.101 14.132 7.812 -2.582 1.501 H44 HUE 89 # # 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 HUE C28 C30 DOUB Y N 1 HUE C28 C26 SING Y N 2 HUE C81 C78 SING N N 3 HUE C81 C84 SING N N 4 HUE C30 C21 SING Y N 5 HUE C78 C75 SING N N 6 HUE C75 C73 SING N N 7 HUE C26 C24 DOUB Y N 8 HUE N19 C17 DOUB Y N 9 HUE N19 C20 SING Y N 10 HUE C41 C39 DOUB Y N 11 HUE C41 C43 SING Y N 12 HUE C84 C87 SING N N 13 HUE C39 C38 SING Y N 14 HUE C17 N16 SING Y N 15 HUE C21 C20 SING N N 16 HUE C21 C22 DOUB Y N 17 HUE C87 C73 SING N N 18 HUE C20 C15 DOUB Y N 19 HUE C11 C13 DOUB Y N 20 HUE C11 C10 SING Y N 21 HUE C13 C2 SING Y N 22 HUE C63 N66 SING N N 23 HUE C63 C60 SING N N 24 HUE CL2 C43 SING N N 25 HUE C73 N66 SING N N 26 HUE C24 C22 SING Y N 27 HUE C43 C44 DOUB Y N 28 HUE N16 C15 SING Y N 29 HUE N16 C32 SING N N 30 HUE C15 C9 SING N N 31 HUE N66 C67 SING N N 32 HUE C38 C32 SING N N 33 HUE C38 C46 DOUB Y N 34 HUE C34 C32 SING N N 35 HUE C60 N59 SING N N 36 HUE C2 CL1 SING N N 37 HUE C2 C3 DOUB Y N 38 HUE C10 C9 SING Y N 39 HUE C10 C5 DOUB Y N 40 HUE C9 C8 DOUB Y N 41 HUE C44 C46 SING Y N 42 HUE C67 C70 SING N N 43 HUE N59 C70 SING N N 44 HUE N59 C56 SING N N 45 HUE C5 C3 SING Y N 46 HUE C5 N6 SING Y N 47 HUE C8 N6 SING Y N 48 HUE C8 C49 SING N N 49 HUE C56 C53 SING N N 50 HUE N51 C49 SING N N 51 HUE N51 C53 SING N N 52 HUE C49 O50 DOUB N N 53 HUE C3 H1 SING N N 54 HUE C41 H2 SING N N 55 HUE C44 H3 SING N N 56 HUE C46 H4 SING N N 57 HUE C53 H5 SING N N 58 HUE C53 H6 SING N N 59 HUE C56 H7 SING N N 60 HUE C56 H8 SING N N 61 HUE C60 H9 SING N N 62 HUE C60 H10 SING N N 63 HUE C11 H11 SING N N 64 HUE C13 H12 SING N N 65 HUE C17 H13 SING N N 66 HUE C22 H14 SING N N 67 HUE C24 H15 SING N N 68 HUE C26 H16 SING N N 69 HUE C28 H17 SING N N 70 HUE C30 H18 SING N N 71 HUE N6 H19 SING N N 72 HUE C32 H20 SING N N 73 HUE C34 H21 SING N N 74 HUE C34 H22 SING N N 75 HUE C34 H23 SING N N 76 HUE C39 H24 SING N N 77 HUE N51 H25 SING N N 78 HUE C63 H27 SING N N 79 HUE C63 H28 SING N N 80 HUE C67 H30 SING N N 81 HUE C67 H31 SING N N 82 HUE C70 H32 SING N N 83 HUE C70 H33 SING N N 84 HUE C73 H34 SING N N 85 HUE C75 H35 SING N N 86 HUE C75 H36 SING N N 87 HUE C78 H37 SING N N 88 HUE C78 H38 SING N N 89 HUE C81 H39 SING N N 90 HUE C81 H40 SING N N 91 HUE C84 H41 SING N N 92 HUE C84 H42 SING N N 93 HUE C87 H43 SING N N 94 HUE C87 H44 SING N N 95 # # 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 HUE InChI InChI 1.03 "InChI=1S/C38H42Cl2N6O/c1-26(27-12-14-29(39)15-13-27)46-25-42-35(28-8-4-2-5-9-28)37(46)34-32-17-16-30(40)24-33(32)43-36(34)38(47)41-18-19-44-20-22-45(23-21-44)31-10-6-3-7-11-31/h2,4-5,8-9,12-17,24-26,31,43H,3,6-7,10-11,18-23H2,1H3,(H,41,47)/t26-/m0/s1" HUE InChIKey InChI 1.03 NPCLCDAMEOOZHU-SANMLTNESA-N HUE SMILES_CANONICAL CACTVS 3.385 "C[C@H](n1cnc(c2ccccc2)c1c3c([nH]c4cc(Cl)ccc34)C(=O)NCCN5CCN(CC5)C6CCCCC6)c7ccc(Cl)cc7" HUE SMILES CACTVS 3.385 "C[CH](n1cnc(c2ccccc2)c1c3c([nH]c4cc(Cl)ccc34)C(=O)NCCN5CCN(CC5)C6CCCCC6)c7ccc(Cl)cc7" HUE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](c1ccc(cc1)Cl)n2cnc(c2c3c4ccc(cc4[nH]c3C(=O)NCCN5CCN(CC5)C6CCCCC6)Cl)c7ccccc7" HUE SMILES "OpenEye OEToolkits" 2.0.6 "CC(c1ccc(cc1)Cl)n2cnc(c2c3c4ccc(cc4[nH]c3C(=O)NCCN5CCN(CC5)C6CCCCC6)Cl)c7ccccc7" # _pdbx_chem_comp_identifier.comp_id HUE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "6-chloranyl-3-[3-[(1~{S})-1-(4-chlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-~{N}-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1~{H}-indole-2-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 HUE "Create component" 2018-12-19 EBI HUE "Initial release" 2019-05-15 RCSB ##