data_4M1 # _chem_comp.id 4M1 _chem_comp.name "2,6-dichloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H22 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 2015-04-14 _chem_comp.pdbx_modified_date 2015-05-29 _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 505.398 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4M1 _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 4ZAE _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 4M1 C21 C1 C 0 1 Y N N -14.683 -32.571 -16.146 -1.167 4.300 1.138 C21 4M1 1 4M1 C22 C2 C 0 1 Y N N -14.298 -33.821 -16.577 -0.873 3.458 2.193 C22 4M1 2 4M1 C20 C3 C 0 1 Y N N -15.016 -32.380 -14.821 -1.693 3.785 -0.033 C20 4M1 3 4M1 C23 C4 C 0 1 Y N N -14.242 -34.882 -15.686 -1.105 2.100 2.079 C23 4M1 4 4M1 C19 C5 C 0 1 Y N N -14.984 -33.444 -13.931 -1.919 2.426 -0.149 C19 4M1 5 4M1 C2 C6 C 0 1 Y N N -11.662 -34.897 -9.332 -6.627 0.464 -0.791 C2 4M1 6 4M1 C5 C7 C 0 1 Y N N -14.238 -34.120 -8.672 -6.449 -1.855 0.739 C5 4M1 7 4M1 C12 C8 C 0 1 Y N N -14.230 -41.430 -10.309 4.730 -1.537 0.323 C12 4M1 8 4M1 C14 C9 C 0 1 Y N N -16.387 -42.172 -11.080 4.765 0.631 -0.729 C14 4M1 9 4M1 C17 C10 C 0 1 Y N N -14.695 -43.620 -8.184 7.569 -1.177 0.889 C17 4M1 10 4M1 C16 C11 C 0 1 Y N N -15.609 -44.793 -9.732 7.602 0.775 -0.067 C16 4M1 11 4M1 C10 C12 C 0 1 Y N N -15.446 -40.110 -11.949 2.723 -0.637 -0.648 C10 4M1 12 4M1 C18 C13 C 0 1 Y N N -14.581 -34.707 -14.350 -1.631 1.584 0.909 C18 4M1 13 4M1 C1 C14 C 0 1 Y N N -11.911 -34.366 -8.070 -7.729 -0.343 -0.604 C1 4M1 14 4M1 C C15 C 0 1 Y N N -13.223 -33.972 -7.732 -7.634 -1.498 0.160 C 4M1 15 4M1 C3 C16 C 0 1 Y N N -12.666 -35.053 -10.276 -5.413 0.114 -0.215 C3 4M1 16 4M1 C13 C17 C 0 1 Y N N -15.260 -42.369 -10.284 5.422 -0.394 -0.058 C13 4M1 17 4M1 C4 C18 C 0 1 Y N N -13.954 -34.662 -9.923 -5.316 -1.058 0.554 C4 4M1 18 4M1 C11 C19 C 0 1 Y N N -14.330 -40.328 -11.140 3.388 -1.663 0.032 C11 4M1 19 4M1 C15 C20 C 0 1 Y N N -16.475 -41.045 -11.875 3.422 0.517 -1.019 C15 4M1 20 4M1 C6 C21 C 0 1 Y N N -14.030 -35.456 -12.021 -3.348 -0.136 0.525 C6 4M1 21 4M1 C9 C22 C 0 1 N N N -15.493 -38.976 -12.936 1.286 -0.763 -0.957 C9 4M1 22 4M1 C24 C23 C 0 1 N N N -10.797 -34.305 -7.060 -9.046 0.032 -1.233 C24 4M1 23 4M1 C25 C24 C 0 1 N N N -13.565 -33.536 -6.329 -8.850 -2.367 0.352 C25 4M1 24 4M1 C8 C25 C 0 1 N N N -15.895 -36.588 -13.276 -1.061 -0.457 -0.377 C8 4M1 25 4M1 C7 C26 C 0 1 N N R -14.511 -35.886 -13.385 -1.883 0.104 0.784 C7 4M1 26 4M1 N5 N1 N 0 1 Y N N -14.818 -44.829 -7.719 8.771 -0.673 0.949 N5 4M1 27 4M1 N4 N2 N 0 1 Y N N -15.396 -45.591 -8.727 8.791 0.481 0.384 N4 4M1 28 4M1 N1 N3 N 0 1 Y N N -12.745 -35.525 -11.582 -4.152 0.675 -0.215 N1 4M1 29 4M1 N3 N4 N 0 1 Y N N -15.188 -43.531 -9.447 6.785 -0.273 0.235 N3 4M1 30 4M1 N N5 N 0 1 Y N N -14.758 -34.929 -11.013 -4.031 -1.144 0.984 N 4M1 31 4M1 N2 N6 N 0 1 N N N -15.759 -37.767 -12.437 0.366 -0.332 -0.071 N2 4M1 32 4M1 O O1 O 0 1 N N N -15.325 -39.180 -14.137 0.932 -1.257 -2.010 O 4M1 33 4M1 CL1 CL1 CL 0 0 N N N -12.996 -39.229 -11.215 2.525 -3.092 0.507 CL1 4M1 34 4M1 CL CL2 CL 0 0 N N N -17.945 -40.766 -12.751 2.603 1.795 -1.862 CL 4M1 35 4M1 H1 H1 H 0 1 N N N -14.724 -31.745 -16.841 -0.990 5.362 1.228 H1 4M1 36 4M1 H2 H2 H 0 1 N N N -14.038 -33.976 -17.614 -0.463 3.860 3.107 H2 4M1 37 4M1 H3 H3 H 0 1 N N N -15.303 -31.398 -14.475 -1.927 4.444 -0.856 H3 4M1 38 4M1 H4 H4 H 0 1 N N N -13.931 -35.856 -16.035 -0.875 1.441 2.904 H4 4M1 39 4M1 H5 H5 H 0 1 N N N -15.275 -33.290 -12.902 -2.330 2.023 -1.063 H5 4M1 40 4M1 H6 H6 H 0 1 N N N -10.656 -35.197 -9.584 -6.706 1.361 -1.386 H6 4M1 41 4M1 H7 H7 H 0 1 N N N -15.246 -33.815 -8.432 -6.386 -2.756 1.331 H7 4M1 42 4M1 H8 H8 H 0 1 N N N -13.359 -41.562 -9.684 5.245 -2.331 0.844 H8 4M1 43 4M1 H9 H9 H 0 1 N N N -17.188 -42.897 -11.076 5.306 1.518 -1.022 H9 4M1 44 4M1 H10 H10 H 0 1 N N N -14.259 -42.796 -7.638 7.254 -2.134 1.281 H10 4M1 45 4M1 H11 H11 H 0 1 N N N -16.059 -45.092 -10.667 7.319 1.681 -0.583 H11 4M1 46 4M1 H14 H12 H 0 1 N N N -10.286 -33.334 -7.135 -9.114 -0.413 -2.226 H14 4M1 47 4M1 H12 H13 H 0 1 N N N -11.213 -34.423 -6.048 -9.863 -0.336 -0.613 H12 4M1 48 4M1 H13 H14 H 0 1 N N N -10.078 -35.114 -7.258 -9.113 1.117 -1.316 H13 4M1 49 4M1 H17 H15 H 0 1 N N N -13.820 -34.418 -5.722 -9.392 -2.041 1.240 H17 4M1 50 4M1 H16 H16 H 0 1 N N N -12.700 -33.022 -5.884 -9.498 -2.284 -0.520 H16 4M1 51 4M1 H15 H17 H 0 1 N N N -14.425 -32.850 -6.358 -8.539 -3.404 0.477 H15 4M1 52 4M1 H19 H18 H 0 1 N N N -16.625 -35.898 -12.828 -1.309 -1.508 -0.525 H19 4M1 53 4M1 H18 H19 H 0 1 N N N -16.238 -36.885 -14.278 -1.288 0.100 -1.286 H18 4M1 54 4M1 H20 H20 H 0 1 N N N -13.795 -36.617 -13.789 -1.592 -0.394 1.709 H20 4M1 55 4M1 H21 H21 H 0 1 N N N -11.972 -35.864 -12.118 -3.886 1.492 -0.665 H21 4M1 56 4M1 H23 H22 H 0 1 N N N -15.869 -37.669 -11.448 0.649 0.062 0.769 H23 4M1 57 # 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 4M1 C22 C21 DOUB Y N 1 4M1 C22 C23 SING Y N 2 4M1 C21 C20 SING Y N 3 4M1 C23 C18 DOUB Y N 4 4M1 C20 C19 DOUB Y N 5 4M1 C18 C19 SING Y N 6 4M1 C18 C7 SING N N 7 4M1 O C9 DOUB N N 8 4M1 C7 C8 SING N N 9 4M1 C7 C6 SING N N 10 4M1 C8 N2 SING N N 11 4M1 C9 N2 SING N N 12 4M1 C9 C10 SING N N 13 4M1 CL C15 SING N N 14 4M1 C6 N1 SING Y N 15 4M1 C6 N DOUB Y N 16 4M1 C10 C15 DOUB Y N 17 4M1 C10 C11 SING Y N 18 4M1 C15 C14 SING Y N 19 4M1 N1 C3 SING Y N 20 4M1 CL1 C11 SING N N 21 4M1 C11 C12 DOUB Y N 22 4M1 C14 C13 DOUB Y N 23 4M1 N C4 SING Y N 24 4M1 C12 C13 SING Y N 25 4M1 C13 N3 SING N N 26 4M1 C3 C4 DOUB Y N 27 4M1 C3 C2 SING Y N 28 4M1 C4 C5 SING Y N 29 4M1 C16 N3 SING Y N 30 4M1 C16 N4 DOUB Y N 31 4M1 N3 C17 SING Y N 32 4M1 C2 C1 DOUB Y N 33 4M1 N4 N5 SING Y N 34 4M1 C5 C DOUB Y N 35 4M1 C17 N5 DOUB Y N 36 4M1 C1 C SING Y N 37 4M1 C1 C24 SING N N 38 4M1 C C25 SING N N 39 4M1 C21 H1 SING N N 40 4M1 C22 H2 SING N N 41 4M1 C20 H3 SING N N 42 4M1 C23 H4 SING N N 43 4M1 C19 H5 SING N N 44 4M1 C2 H6 SING N N 45 4M1 C5 H7 SING N N 46 4M1 C12 H8 SING N N 47 4M1 C14 H9 SING N N 48 4M1 C17 H10 SING N N 49 4M1 C16 H11 SING N N 50 4M1 C24 H14 SING N N 51 4M1 C24 H12 SING N N 52 4M1 C24 H13 SING N N 53 4M1 C25 H17 SING N N 54 4M1 C25 H16 SING N N 55 4M1 C25 H15 SING N N 56 4M1 C8 H19 SING N N 57 4M1 C8 H18 SING N N 58 4M1 C7 H20 SING N N 59 4M1 N1 H21 SING N N 60 4M1 N2 H23 SING N N 61 # 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 4M1 SMILES ACDLabs 12.01 "c1ccc(cc1)C(c3nc2cc(c(cc2n3)C)C)CNC(c4c(cc(cc4Cl)n5cnnc5)Cl)=O" 4M1 InChI InChI 1.03 "InChI=1S/C26H22Cl2N6O/c1-15-8-22-23(9-16(15)2)33-25(32-22)19(17-6-4-3-5-7-17)12-29-26(35)24-20(27)10-18(11-21(24)28)34-13-30-31-14-34/h3-11,13-14,19H,12H2,1-2H3,(H,29,35)(H,32,33)/t19-/m0/s1" 4M1 InChIKey InChI 1.03 KSIMBQNDIBGKTO-IBGZPJMESA-N 4M1 SMILES_CANONICAL CACTVS 3.385 "Cc1cc2[nH]c(nc2cc1C)[C@@H](CNC(=O)c3c(Cl)cc(cc3Cl)n4cnnc4)c5ccccc5" 4M1 SMILES CACTVS 3.385 "Cc1cc2[nH]c(nc2cc1C)[CH](CNC(=O)c3c(Cl)cc(cc3Cl)n4cnnc4)c5ccccc5" 4M1 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc2c(cc1C)nc([nH]2)[C@@H](CNC(=O)c3c(cc(cc3Cl)n4cnnc4)Cl)c5ccccc5" 4M1 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc2c(cc1C)nc([nH]2)C(CNC(=O)c3c(cc(cc3Cl)n4cnnc4)Cl)c5ccccc5" # 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 4M1 "SYSTEMATIC NAME" ACDLabs 12.01 "2,6-dichloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide" 4M1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2,6-bis(chloranyl)-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenyl-ethyl]-4-(1,2,4-triazol-4-yl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4M1 "Create component" 2015-04-14 RCSB 4M1 "Initial release" 2015-06-03 RCSB #