data_NH7 # _chem_comp.id NH7 _chem_comp.name "2-[(S)-(4-chlorophenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]-N-morpholin-4-yl-7-phenyl-1-benzofuran-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H27 Cl N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-02-26 _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 543.013 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NH7 _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 2ZIR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 NH7 C2 C2 C 0 1 Y N N 20.129 126.286 3.192 -5.170 1.905 2.387 C2 NH7 1 NH7 C7 C7 C 0 1 N N S 18.584 128.237 0.449 -2.758 -0.674 1.443 C7 NH7 2 NH7 C10 C10 C 0 1 Y N N 17.555 129.366 0.688 -1.372 -0.275 1.005 C10 NH7 3 NH7 C11 C11 C 0 1 Y N N 17.678 130.552 1.335 -0.267 -1.008 1.194 C11 NH7 4 NH7 C12 C12 C 0 1 Y N N 16.395 131.146 1.393 0.839 -0.237 0.611 C12 NH7 5 NH7 C13 C13 C 0 1 Y N N 15.870 132.298 2.000 2.209 -0.449 0.488 C13 NH7 6 NH7 C14 C14 C 0 1 Y N N 14.502 132.554 1.836 3.002 0.509 -0.138 C14 NH7 7 NH7 C15 C15 C 0 1 Y N N 13.656 131.698 1.054 2.424 1.679 -0.641 C15 NH7 8 NH7 C16 C16 C 0 1 Y N N 14.168 130.562 0.420 1.060 1.895 -0.521 C16 NH7 9 NH7 C21 C21 C 0 1 Y N N 17.886 127.262 -0.481 -3.431 -1.448 0.339 C21 NH7 10 NH7 C22 C22 C 0 1 Y N N 16.898 126.426 0.041 -3.303 -2.823 0.283 C22 NH7 11 NH7 C24 C24 C 0 1 Y N N 16.489 125.545 -2.178 -4.665 -2.868 -1.687 C24 NH7 12 NH7 C31 C31 C 0 1 Y N N 13.376 129.662 -0.439 0.455 3.139 -1.057 C31 NH7 13 NH7 C32 C32 C 0 1 Y N N 12.530 130.148 -1.457 1.005 4.379 -0.737 C32 NH7 14 NH7 C33 C33 C 0 1 Y N N 11.789 129.291 -2.273 0.438 5.533 -1.239 C33 NH7 15 NH7 C34 C34 C 0 1 Y N N 11.883 127.914 -2.062 -0.674 5.460 -2.058 C34 NH7 16 NH7 C35 C35 C 0 1 Y N N 12.722 127.406 -1.053 -1.225 4.232 -2.378 C35 NH7 17 NH7 N1 N1 N 0 1 Y N N 19.970 126.565 1.864 -4.829 0.604 2.269 N1 NH7 18 NH7 N3 N3 N 0 1 Y N N 19.367 127.088 3.913 -4.175 2.638 1.969 N3 NH7 19 NH7 C4 C4 C 0 1 Y N N 18.708 127.896 3.054 -3.173 1.839 1.573 C4 NH7 20 NH7 C5 C5 C 0 1 Y N N 19.044 127.610 1.766 -3.562 0.563 1.752 C5 NH7 21 NH7 C6 C6 C 0 1 N N N 20.658 125.853 0.781 -5.660 -0.549 2.627 C6 NH7 22 NH7 O8 O8 O 0 1 N N N 19.714 128.835 -0.205 -2.671 -1.490 2.613 O8 NH7 23 NH7 O9 O9 O 0 1 Y N N 16.256 129.251 0.201 -1.067 0.866 0.362 O9 NH7 24 NH7 C17 C17 C 0 1 Y N N 15.548 130.319 0.652 0.253 0.937 0.108 C17 NH7 25 NH7 C23 C23 C 0 1 Y N N 16.195 125.563 -0.805 -3.920 -3.533 -0.730 C23 NH7 26 NH7 C25 C25 C 0 1 Y N N 17.484 126.374 -2.728 -4.798 -1.492 -1.626 C25 NH7 27 NH7 C26 C26 C 0 1 Y N N 18.174 127.229 -1.864 -4.180 -0.783 -0.614 C26 NH7 28 NH7 CL27 CL27 CL 0 0 N N N 15.551 124.492 -3.168 -5.439 -3.760 -2.960 CL27 NH7 29 NH7 C36 C36 C 0 1 Y N N 13.461 128.267 -0.239 -0.663 3.072 -1.887 C36 NH7 30 NH7 C41 C41 C 0 1 N N N 13.943 133.733 2.494 4.457 0.290 -0.271 C41 NH7 31 NH7 O42 O42 O 0 1 N N N 12.759 133.779 2.851 5.151 1.125 -0.817 O42 NH7 32 NH7 N43 N43 N 0 1 N N N 14.792 134.794 2.719 5.016 -0.837 0.214 N43 NH7 33 NH7 N44 N44 N 0 1 N N N 14.326 136.024 3.341 6.361 -1.040 0.091 N44 NH7 34 NH7 C45 C45 C 0 1 N N N 13.687 136.873 2.315 6.641 -2.260 -0.681 C45 NH7 35 NH7 C46 C46 C 0 1 N N N 13.264 138.201 2.923 8.155 -2.416 -0.845 C46 NH7 36 NH7 O47 O47 O 0 1 N N N 14.336 138.800 3.625 8.769 -2.440 0.446 O47 NH7 37 NH7 C48 C48 C 0 1 N N N 14.829 138.001 4.693 8.518 -1.268 1.225 C48 NH7 38 NH7 C49 C49 C 0 1 N N N 15.402 136.713 4.104 7.007 -1.099 1.410 C49 NH7 39 NH7 H2 H2 H 0 1 N N N 20.781 125.523 3.592 -6.113 2.277 2.762 H2 NH7 40 NH7 H11 H11 H 0 1 N N N 18.591 130.968 1.734 -0.203 -1.971 1.679 H11 NH7 41 NH7 H13 H13 H 0 1 N N N 16.498 132.964 2.573 2.655 -1.352 0.877 H13 NH7 42 NH7 H15 H15 H 0 1 N N N 12.607 131.935 0.954 3.044 2.419 -1.126 H15 NH7 43 NH7 H22 H22 H 0 1 N N N 16.677 126.446 1.098 -2.721 -3.342 1.030 H22 NH7 44 NH7 H32 H32 H 0 1 N N N 12.453 131.214 -1.610 1.874 4.437 -0.098 H32 NH7 45 NH7 H33 H33 H 0 1 N N N 11.155 129.686 -3.053 0.864 6.494 -0.992 H33 NH7 46 NH7 H34 H34 H 0 1 N N N 11.309 127.236 -2.676 -1.115 6.366 -2.448 H34 NH7 47 NH7 H35 H35 H 0 1 N N N 12.795 126.338 -0.907 -2.094 4.182 -3.017 H35 NH7 48 NH7 H4 H4 H 0 1 N N N 18.009 128.665 3.349 -2.221 2.163 1.178 H4 NH7 49 NH7 H6 H6 H 0 1 N N N 20.830 126.541 -0.060 -6.254 -0.850 1.764 H6 NH7 50 NH7 H6A H6A H 0 1 N N N 21.623 125.473 1.147 -5.020 -1.376 2.935 H6A NH7 51 NH7 H6B H6B H 0 1 N N N 20.036 125.011 0.443 -6.323 -0.278 3.448 H6B NH7 52 NH7 HO8 HO8 H 0 1 N N N 19.515 128.967 -1.124 -2.166 -2.305 2.487 HO8 NH7 53 NH7 H23 H23 H 0 1 N N N 15.430 124.914 -0.405 -3.819 -4.608 -0.775 H23 NH7 54 NH7 H25 H25 H 0 1 N N N 17.708 126.350 -3.784 -5.379 -0.972 -2.373 H25 NH7 55 NH7 H26 H26 H 0 1 N N N 18.942 127.877 -2.261 -4.283 0.291 -0.566 H26 NH7 56 NH7 H36 H36 H 0 1 N N N 14.094 127.868 0.539 -1.090 2.113 -2.141 H36 NH7 57 NH7 HN43 HN43 H 0 0 N N N 15.752 134.717 2.448 4.462 -1.504 0.650 HN43 NH7 58 NH7 H45 H45 H 0 1 N N N 14.403 137.059 1.501 6.241 -3.125 -0.153 H45 NH7 59 NH7 H45A H45A H 0 0 N N N 12.798 136.357 1.924 6.174 -2.184 -1.663 H45A NH7 60 NH7 H46 H46 H 0 1 N N N 12.942 138.877 2.117 8.370 -3.349 -1.368 H46 NH7 61 NH7 H46A H46A H 0 0 N N N 12.440 138.018 3.628 8.548 -1.577 -1.420 H46A NH7 62 NH7 H48 H48 H 0 1 N N N 15.616 138.546 5.235 8.995 -1.369 2.200 H48 NH7 63 NH7 H48A H48A H 0 0 N N N 14.016 137.767 5.396 8.921 -0.395 0.711 H48A NH7 64 NH7 H49 H49 H 0 1 N N N 15.761 136.061 4.913 6.808 -0.176 1.955 H49 NH7 65 NH7 H49A H49A H 0 0 N N N 16.246 136.946 3.438 6.613 -1.946 1.972 H49A NH7 66 # 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 NH7 C2 N1 SING Y N 1 NH7 C2 N3 DOUB Y N 2 NH7 C7 C10 SING N N 3 NH7 C7 C21 SING N N 4 NH7 C7 C5 SING N N 5 NH7 C7 O8 SING N N 6 NH7 C10 C11 DOUB Y N 7 NH7 C10 O9 SING Y N 8 NH7 C11 C12 SING Y N 9 NH7 C12 C13 DOUB Y N 10 NH7 C12 C17 SING Y N 11 NH7 C13 C14 SING Y N 12 NH7 C14 C15 DOUB Y N 13 NH7 C14 C41 SING N N 14 NH7 C15 C16 SING Y N 15 NH7 C16 C31 SING Y N 16 NH7 C16 C17 DOUB Y N 17 NH7 C21 C22 DOUB Y N 18 NH7 C21 C26 SING Y N 19 NH7 C22 C23 SING Y N 20 NH7 C24 C23 DOUB Y N 21 NH7 C24 C25 SING Y N 22 NH7 C24 CL27 SING N N 23 NH7 C31 C32 DOUB Y N 24 NH7 C31 C36 SING Y N 25 NH7 C32 C33 SING Y N 26 NH7 C33 C34 DOUB Y N 27 NH7 C34 C35 SING Y N 28 NH7 C35 C36 DOUB Y N 29 NH7 N1 C5 SING Y N 30 NH7 N1 C6 SING N N 31 NH7 N3 C4 SING Y N 32 NH7 C4 C5 DOUB Y N 33 NH7 O9 C17 SING Y N 34 NH7 C25 C26 DOUB Y N 35 NH7 C41 O42 DOUB N N 36 NH7 C41 N43 SING N N 37 NH7 N43 N44 SING N N 38 NH7 N44 C45 SING N N 39 NH7 N44 C49 SING N N 40 NH7 C45 C46 SING N N 41 NH7 C46 O47 SING N N 42 NH7 O47 C48 SING N N 43 NH7 C48 C49 SING N N 44 NH7 C2 H2 SING N N 45 NH7 C11 H11 SING N N 46 NH7 C13 H13 SING N N 47 NH7 C15 H15 SING N N 48 NH7 C22 H22 SING N N 49 NH7 C32 H32 SING N N 50 NH7 C33 H33 SING N N 51 NH7 C34 H34 SING N N 52 NH7 C35 H35 SING N N 53 NH7 C4 H4 SING N N 54 NH7 C6 H6 SING N N 55 NH7 C6 H6A SING N N 56 NH7 C6 H6B SING N N 57 NH7 O8 HO8 SING N N 58 NH7 C23 H23 SING N N 59 NH7 C25 H25 SING N N 60 NH7 C26 H26 SING N N 61 NH7 C36 H36 SING N N 62 NH7 N43 HN43 SING N N 63 NH7 C45 H45 SING N N 64 NH7 C45 H45A SING N N 65 NH7 C46 H46 SING N N 66 NH7 C46 H46A SING N N 67 NH7 C48 H48 SING N N 68 NH7 C48 H48A SING N N 69 NH7 C49 H49 SING N N 70 NH7 C49 H49A SING N N 71 # 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 NH7 SMILES ACDLabs 10.04 "O=C(NN1CCOCC1)c4cc2cc(oc2c(c3ccccc3)c4)C(O)(c5ccc(Cl)cc5)c6cncn6C" NH7 SMILES_CANONICAL CACTVS 3.341 "Cn1cncc1[C@](O)(c2oc3c(cc(cc3c4ccccc4)C(=O)NN5CCOCC5)c2)c6ccc(Cl)cc6" NH7 SMILES CACTVS 3.341 "Cn1cncc1[C](O)(c2oc3c(cc(cc3c4ccccc4)C(=O)NN5CCOCC5)c2)c6ccc(Cl)cc6" NH7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1cncc1[C@@](c2ccc(cc2)Cl)(c3cc4cc(cc(c4o3)c5ccccc5)C(=O)NN6CCOCC6)O" NH7 SMILES "OpenEye OEToolkits" 1.5.0 "Cn1cncc1C(c2ccc(cc2)Cl)(c3cc4cc(cc(c4o3)c5ccccc5)C(=O)NN6CCOCC6)O" NH7 InChI InChI 1.03 "InChI=1S/C30H27ClN4O4/c1-34-19-32-18-26(34)30(37,23-7-9-24(31)10-8-23)27-17-21-15-22(29(36)33-35-11-13-38-14-12-35)16-25(28(21)39-27)20-5-3-2-4-6-20/h2-10,15-19,37H,11-14H2,1H3,(H,33,36)/t30-/m0/s1" NH7 InChIKey InChI 1.03 DEXSDZQNSUQUAY-PMERELPUSA-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 NH7 "SYSTEMATIC NAME" ACDLabs 10.04 "2-[(S)-(4-chlorophenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]-N-morpholin-4-yl-7-phenyl-1-benzofuran-5-carboxamide" NH7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-N-morpholin-4-yl-7-phenyl-1-benzofuran-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 NH7 "Create component" 2008-02-26 PDBJ NH7 "Modify aromatic_flag" 2011-06-04 RCSB NH7 "Modify descriptor" 2011-06-04 RCSB #