data_H0W # _chem_comp.id H0W _chem_comp.name "6-chloranyl-3-[3-[(1~{S})-1-(4-chlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-~{N}-[2-[4-(2-oxidanylidene-1,3-oxazinan-3-yl)piperidin-1-yl]pyridin-3-yl]-1~{H}-indole-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C40 H37 Cl2 N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-01 _chem_comp.pdbx_modified_date 2019-11-15 _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 734.673 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H0W _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 6I29 _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 H0W C2 C1 C 0 1 Y N N -12.602 17.322 -3.438 5.484 0.607 2.003 C2 H0W 1 H0W C3 C2 C 0 1 Y N N -13.500 16.249 -3.246 5.283 -0.619 1.398 C3 H0W 2 H0W C41 C3 C 0 1 Y N N -18.829 18.828 -7.436 -3.175 -5.344 1.089 C41 H0W 3 H0W C43 C4 C 0 1 Y N N -17.530 19.332 -7.426 -1.798 -5.266 1.045 C43 H0W 4 H0W C45 C5 C 0 1 Y N N -16.473 18.425 -7.295 -1.188 -4.020 0.970 C45 H0W 5 H0W C48 C6 C 0 1 N N N -18.574 14.562 -8.430 -5.552 -2.249 1.452 C48 H0W 6 H0W C51 C7 C 0 1 N N N -18.702 13.012 -8.373 -6.384 -0.968 1.546 C51 H0W 7 H0W C56 C8 C 0 1 N N N -19.533 13.300 -5.949 -5.048 -0.033 -0.343 C56 H0W 8 H0W C59 C9 C 0 1 N N N -19.420 14.837 -6.075 -4.255 -1.341 -0.383 C59 H0W 9 H0W C12 C10 C 0 1 N N S -14.921 16.253 -3.826 3.886 -1.163 1.243 C12 H0W 10 H0W C15 C11 C 0 1 Y N N -16.485 14.381 -3.509 4.268 -2.169 -1.028 C15 H0W 11 H0W C18 C12 C 0 1 Y N N -15.745 12.895 -4.948 2.695 -1.246 -2.194 C18 H0W 12 H0W C19 C13 C 0 1 Y N N -14.959 13.995 -5.016 2.584 -0.763 -0.898 C19 H0W 13 H0W C20 C14 C 0 1 Y N N -13.762 14.255 -5.877 1.589 0.194 -0.394 C20 H0W 14 H0W C21 C15 C 0 1 Y N N -13.475 15.120 -6.903 0.349 -0.106 0.153 C21 H0W 15 H0W C24 C16 C 0 1 Y N N -11.612 13.983 -6.593 0.522 2.148 0.203 C24 H0W 16 H0W C25 C17 C 0 1 Y N N -12.505 13.466 -5.653 1.713 1.658 -0.361 C25 H0W 17 H0W C26 C18 C 0 1 Y N N -12.187 12.436 -4.765 2.715 2.547 -0.757 C26 H0W 18 H0W C28 C19 C 0 1 Y N N -10.876 11.937 -4.863 2.534 3.891 -0.594 C28 H0W 19 H0W C30 C20 C 0 1 Y N N -9.983 12.451 -5.819 1.360 4.382 -0.038 C30 H0W 20 H0W C4 C21 C 0 1 Y N N -13.087 15.128 -2.491 6.363 -1.347 0.935 C4 H0W 21 H0W C6 C22 C 0 1 Y N N -11.801 15.088 -1.955 7.645 -0.850 1.077 C6 H0W 22 H0W C8 C23 C 0 1 Y N N -10.920 16.152 -2.156 7.847 0.378 1.682 C8 H0W 23 H0W C9 C24 C 0 1 Y N N -11.315 17.277 -2.895 6.765 1.106 2.145 C9 H0W 24 H0W CL1 CL1 CL 0 0 N N N -9.319 16.089 -1.468 9.456 1.004 1.861 CL1 H0W 25 H0W N14 N1 N 0 1 Y N N -15.435 14.883 -4.121 3.595 -1.363 -0.179 N14 H0W 26 H0W N17 N2 N 0 1 Y N N -16.713 13.233 -3.940 3.737 -2.096 -2.217 N17 H0W 27 H0W N22 N3 N 0 1 Y N N -12.227 14.957 -7.294 -0.280 1.072 0.509 N22 H0W 28 H0W C31 C25 C 0 1 Y N N -10.309 13.486 -6.716 0.358 3.522 0.360 C31 H0W 29 H0W CL3 CL2 CL 0 0 N N N -8.382 11.794 -5.869 1.151 6.094 0.160 CL3 H0W 30 H0W C34 C26 C 0 1 N N N -14.350 16.151 -7.496 -0.204 -1.450 0.322 C34 H0W 31 H0W O35 O1 O 0 1 N N N -13.883 16.897 -8.358 0.440 -2.422 -0.031 O35 H0W 32 H0W N36 N4 N 0 1 N N N -15.613 16.200 -7.023 -1.426 -1.613 0.867 N36 H0W 33 H0W C38 C27 C 0 1 Y N N -16.728 17.040 -7.205 -1.994 -2.890 0.943 C38 H0W 34 H0W C39 C28 C 0 1 Y N N -18.058 16.587 -7.198 -3.382 -3.047 0.991 C39 H0W 35 H0W N40 N5 N 0 1 Y N N -19.056 17.498 -7.327 -3.919 -4.254 1.061 N40 H0W 36 H0W N47 N6 N 0 1 N N N -18.389 15.211 -7.097 -4.206 -1.925 0.964 N47 H0W 37 H0W C54 C29 C 0 1 N N N -19.829 12.680 -7.343 -6.465 -0.316 0.163 C54 H0W 38 H0W N62 N7 N 0 1 N N N -20.136 11.245 -7.210 -7.211 0.942 0.258 N62 H0W 39 H0W C63 C30 C 0 1 N N N -19.258 10.324 -6.468 -8.433 1.089 -0.528 C63 H0W 40 H0W C66 C31 C 0 1 N N N -19.546 8.815 -6.670 -9.295 2.214 0.052 C66 H0W 41 H0W C69 C32 C 0 1 N N N -21.080 8.662 -6.656 -8.399 3.438 0.285 C69 H0W 42 H0W O72 O2 O 0 1 N N N -21.686 9.484 -7.670 -7.375 3.072 1.251 O72 H0W 43 H0W C73 C33 C 0 1 N N N -21.307 10.774 -7.752 -6.746 1.901 1.065 C73 H0W 44 H0W O74 O3 O 0 1 N N N -22.092 11.482 -8.379 -5.698 1.707 1.650 O74 H0W 45 H0W C75 C34 C 0 1 Y N N -15.761 11.558 -5.630 1.828 -0.890 -3.340 C75 H0W 46 H0W C76 C35 C 0 1 Y N N -16.234 10.480 -4.845 2.368 -0.797 -4.624 C76 H0W 47 H0W C78 C36 C 0 1 Y N N -16.285 9.188 -5.378 1.555 -0.465 -5.688 C78 H0W 48 H0W C80 C37 C 0 1 Y N N -15.870 8.984 -6.699 0.207 -0.224 -5.484 C80 H0W 49 H0W C82 C38 C 0 1 Y N N -15.386 10.052 -7.495 -0.333 -0.314 -4.214 C82 H0W 50 H0W C84 C39 C 0 1 Y N N -15.339 11.342 -6.952 0.468 -0.651 -3.142 C84 H0W 51 H0W C86 C40 C 0 1 N N N -15.823 17.132 -2.887 3.774 -2.499 1.979 C86 H0W 52 H0W H1 H1 H 0 1 N N N -12.912 18.184 -4.009 4.640 1.178 2.361 H1 H0W 53 H0W H2 H2 H 0 1 N N N -19.664 19.506 -7.532 -3.651 -6.312 1.143 H2 H0W 54 H0W H3 H3 H 0 1 N N N -17.345 20.392 -7.517 -1.199 -6.165 1.069 H3 H0W 55 H0W H4 H4 H 0 1 N N N -15.456 18.787 -7.263 -0.112 -3.933 0.936 H4 H0W 56 H0W H5 H5 H 0 1 N N N -17.708 14.814 -9.059 -5.480 -2.708 2.438 H5 H0W 57 H0W H6 H6 H 0 1 N N N -19.489 14.967 -8.887 -6.032 -2.944 0.762 H6 H0W 58 H0W H7 H7 H 0 1 N N N -18.970 12.619 -9.365 -7.388 -1.211 1.894 H7 H0W 59 H0W H8 H8 H 0 1 N N N -17.750 12.567 -8.047 -5.912 -0.278 2.246 H8 H0W 60 H0W H9 H9 H 0 1 N N N -20.350 13.049 -5.256 -4.556 0.671 0.327 H9 H0W 61 H0W H10 H10 H 0 1 N N N -18.587 12.894 -5.562 -5.098 0.393 -1.346 H10 H0W 62 H0W H11 H11 H 0 1 N N N -19.132 15.259 -5.101 -4.741 -2.040 -1.064 H11 H0W 63 H0W H12 H12 H 0 1 N N N -20.395 15.247 -6.379 -3.241 -1.141 -0.729 H12 H0W 64 H0W H13 H13 H 0 1 N N N -14.866 16.789 -4.785 3.172 -0.455 1.663 H13 H0W 65 H0W H14 H14 H 0 1 N N N -17.062 14.886 -2.749 5.120 -2.779 -0.763 H14 H0W 66 H0W H15 H15 H 0 1 N N N -12.900 12.049 -4.052 3.630 2.172 -1.190 H15 H0W 67 H0W H16 H16 H 0 1 N N N -10.552 11.151 -4.197 3.310 4.577 -0.901 H16 H0W 68 H0W H17 H17 H 0 1 N N N -13.766 14.304 -2.330 6.206 -2.306 0.463 H17 H0W 69 H0W H18 H18 H 0 1 N N N -11.485 14.229 -1.381 8.488 -1.419 0.715 H18 H0W 70 H0W H19 H19 H 0 1 N N N -10.631 18.100 -3.043 6.922 2.065 2.618 H19 H0W 71 H0W H20 H20 H 0 1 N N N -11.791 15.489 -8.020 -1.160 1.132 0.913 H20 H0W 72 H0W H21 H21 H 0 1 N N N -9.608 13.867 -7.443 -0.551 3.913 0.792 H21 H0W 73 H0W H22 H22 H 0 1 N N N -15.804 15.454 -6.385 -1.911 -0.845 1.207 H22 H0W 74 H0W H23 H23 H 0 1 N N N -20.739 13.174 -7.714 -6.973 -0.989 -0.528 H23 H0W 75 H0W H24 H24 H 0 1 N N N -18.222 10.516 -6.784 -8.174 1.327 -1.560 H24 H0W 76 H0W H25 H25 H 0 1 N N N -19.362 10.548 -5.396 -8.995 0.155 -0.503 H25 H0W 77 H0W H26 H26 H 0 1 N N N -19.097 8.229 -5.854 -10.088 2.468 -0.651 H26 H0W 78 H0W H27 H27 H 0 1 N N N -19.138 8.475 -7.633 -9.730 1.892 0.998 H27 H0W 79 H0W H28 H28 H 0 1 N N N -21.463 8.964 -5.670 -7.930 3.735 -0.654 H28 H0W 80 H0W H29 H29 H 0 1 N N N -21.339 7.609 -6.843 -8.995 4.262 0.675 H29 H0W 81 H0W H30 H30 H 0 1 N N N -16.557 10.656 -3.830 3.419 -0.984 -4.784 H30 H0W 82 H0W H31 H31 H 0 1 N N N -16.639 8.361 -4.780 1.971 -0.393 -6.682 H31 H0W 83 H0W H32 H32 H 0 1 N N N -15.920 7.991 -7.121 -0.425 0.037 -6.320 H32 H0W 84 H0W H33 H33 H 0 1 N N N -15.057 9.873 -8.508 -1.386 -0.129 -4.062 H33 H0W 85 H0W H34 H34 H 0 1 N N N -14.979 12.168 -7.548 0.045 -0.721 -2.151 H34 H0W 86 H0W H35 H35 H 0 1 N N N -15.351 18.114 -2.739 4.488 -3.207 1.558 H35 H0W 87 H0W H36 H36 H 0 1 N N N -16.812 17.267 -3.350 3.990 -2.350 3.037 H36 H0W 88 H0W H37 H37 H 0 1 N N N -15.938 16.630 -1.915 2.763 -2.892 1.867 H37 H0W 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 H0W C48 C51 SING N N 1 H0W C48 N47 SING N N 2 H0W O74 C73 DOUB N N 3 H0W C51 C54 SING N N 4 H0W O35 C34 DOUB N N 5 H0W C73 O72 SING N N 6 H0W C73 N62 SING N N 7 H0W O72 C69 SING N N 8 H0W C34 N36 SING N N 9 H0W C34 C21 SING N N 10 H0W C82 C84 DOUB Y N 11 H0W C82 C80 SING Y N 12 H0W C41 C43 DOUB Y N 13 H0W C41 N40 SING Y N 14 H0W C43 C45 SING Y N 15 H0W C54 N62 SING N N 16 H0W C54 C56 SING N N 17 H0W N40 C39 DOUB Y N 18 H0W C45 C38 DOUB Y N 19 H0W N22 C21 SING Y N 20 H0W N22 C24 SING Y N 21 H0W N62 C63 SING N N 22 H0W C38 C39 SING Y N 23 H0W C38 N36 SING N N 24 H0W C39 N47 SING N N 25 H0W N47 C59 SING N N 26 H0W C84 C75 SING Y N 27 H0W C21 C20 DOUB Y N 28 H0W C31 C24 DOUB Y N 29 H0W C31 C30 SING Y N 30 H0W C80 C78 DOUB Y N 31 H0W C66 C69 SING N N 32 H0W C66 C63 SING N N 33 H0W C24 C25 SING Y N 34 H0W C59 C56 SING N N 35 H0W C20 C25 SING Y N 36 H0W C20 C19 SING N N 37 H0W CL3 C30 SING N N 38 H0W C30 C28 DOUB Y N 39 H0W C25 C26 DOUB Y N 40 H0W C75 C18 SING N N 41 H0W C75 C76 DOUB Y N 42 H0W C78 C76 SING Y N 43 H0W C19 C18 DOUB Y N 44 H0W C19 N14 SING Y N 45 H0W C18 N17 SING Y N 46 H0W C28 C26 SING Y N 47 H0W N14 C12 SING N N 48 H0W N14 C15 SING Y N 49 H0W N17 C15 DOUB Y N 50 H0W C12 C3 SING N N 51 H0W C12 C86 SING N N 52 H0W C2 C3 DOUB Y N 53 H0W C2 C9 SING Y N 54 H0W C3 C4 SING Y N 55 H0W C9 C8 DOUB Y N 56 H0W C4 C6 DOUB Y N 57 H0W C8 C6 SING Y N 58 H0W C8 CL1 SING N N 59 H0W C2 H1 SING N N 60 H0W C41 H2 SING N N 61 H0W C43 H3 SING N N 62 H0W C45 H4 SING N N 63 H0W C48 H5 SING N N 64 H0W C48 H6 SING N N 65 H0W C51 H7 SING N N 66 H0W C51 H8 SING N N 67 H0W C56 H9 SING N N 68 H0W C56 H10 SING N N 69 H0W C59 H11 SING N N 70 H0W C59 H12 SING N N 71 H0W C12 H13 SING N N 72 H0W C15 H14 SING N N 73 H0W C26 H15 SING N N 74 H0W C28 H16 SING N N 75 H0W C4 H17 SING N N 76 H0W C6 H18 SING N N 77 H0W C9 H19 SING N N 78 H0W N22 H20 SING N N 79 H0W C31 H21 SING N N 80 H0W N36 H22 SING N N 81 H0W C54 H23 SING N N 82 H0W C63 H24 SING N N 83 H0W C63 H25 SING N N 84 H0W C66 H26 SING N N 85 H0W C66 H27 SING N N 86 H0W C69 H28 SING N N 87 H0W C69 H29 SING N N 88 H0W C76 H30 SING N N 89 H0W C78 H31 SING N N 90 H0W C80 H32 SING N N 91 H0W C82 H33 SING N N 92 H0W C84 H34 SING N N 93 H0W C86 H35 SING N N 94 H0W C86 H36 SING N N 95 H0W C86 H37 SING N N 96 # # 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 H0W InChI InChI 1.03 "InChI=1S/C40H37Cl2N7O3/c1-25(26-10-12-28(41)13-11-26)49-24-44-35(27-7-3-2-4-8-27)37(49)34-31-15-14-29(42)23-33(31)45-36(34)39(50)46-32-9-5-18-43-38(32)47-20-16-30(17-21-47)48-19-6-22-52-40(48)51/h2-5,7-15,18,23-25,30,45H,6,16-17,19-22H2,1H3,(H,46,50)/t25-/m0/s1" H0W InChIKey InChI 1.03 PEGKHNWZGSKUJH-VWLOTQADSA-N H0W SMILES_CANONICAL CACTVS 3.385 "C[C@H](n1cnc(c2ccccc2)c1c3c([nH]c4cc(Cl)ccc34)C(=O)Nc5cccnc5N6CCC(CC6)N7CCCOC7=O)c8ccc(Cl)cc8" H0W SMILES CACTVS 3.385 "C[CH](n1cnc(c2ccccc2)c1c3c([nH]c4cc(Cl)ccc34)C(=O)Nc5cccnc5N6CCC(CC6)N7CCCOC7=O)c8ccc(Cl)cc8" H0W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](c1ccc(cc1)Cl)n2cnc(c2c3c4ccc(cc4[nH]c3C(=O)Nc5cccnc5N6CCC(CC6)N7CCCOC7=O)Cl)c8ccccc8" H0W SMILES "OpenEye OEToolkits" 2.0.6 "CC(c1ccc(cc1)Cl)n2cnc(c2c3c4ccc(cc4[nH]c3C(=O)Nc5cccnc5N6CCC(CC6)N7CCCOC7=O)Cl)c8ccccc8" # _pdbx_chem_comp_identifier.comp_id H0W _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-(2-oxidanylidene-1,3-oxazinan-3-yl)piperidin-1-yl]pyridin-3-yl]-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 H0W "Create component" 2018-11-01 EBI H0W "Initial release" 2019-11-20 RCSB ##