data_GK6 # _chem_comp.id GK6 _chem_comp.name "N-{4'-[(cyclopropylmethyl)carbamoyl]-6-methylbiphenyl-3-yl}-2-morpholin-4-ylpyridine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H30 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-(4'-{[(cyclopropylmethyl)amino]carbonyl}-6-methyl-3-biphenylyl)-2-(4-morpholinyl)-4-pyridinecarboxamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-05-27 _chem_comp.pdbx_modified_date 2020-06-17 _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 470.563 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GK6 _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 3D83 _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 GK6 O3 O3 O 0 1 N N N 46.293 34.818 30.977 6.890 -2.023 1.664 O3 GK6 1 GK6 C24 C24 C 0 1 N N N 46.001 33.685 30.574 6.793 -1.102 0.876 C24 GK6 2 GK6 N4 N4 N 0 1 N N N 46.775 33.042 29.677 7.884 -0.655 0.224 N4 GK6 3 GK6 C25 C25 C 0 1 N N N 47.987 33.621 29.097 9.188 -1.278 0.465 C25 GK6 4 GK6 C26 C26 C 0 1 N N N 49.069 32.561 28.847 10.250 -0.588 -0.394 C26 GK6 5 GK6 C28 C28 C 0 1 N N N 50.423 33.126 29.281 11.705 -1.018 -0.199 C28 GK6 6 GK6 C27 C27 C 0 1 N N N 49.713 32.097 30.154 10.949 -1.429 -1.464 C27 GK6 7 GK6 C21 C21 C 0 1 Y N N 44.713 33.005 31.055 5.477 -0.477 0.628 C21 GK6 8 GK6 C20 C20 C 0 1 Y N N 44.399 31.712 30.636 4.344 -0.944 1.300 C20 GK6 9 GK6 C19 C19 C 0 1 Y N N 43.219 31.071 31.075 3.119 -0.361 1.069 C19 GK6 10 GK6 C22 C22 C 0 1 Y N N 43.832 33.667 31.915 5.366 0.585 -0.273 C22 GK6 11 GK6 C23 C23 C 0 1 Y N N 42.654 33.028 32.352 4.139 1.166 -0.502 C23 GK6 12 GK6 C18 C18 C 0 1 Y N N 42.346 31.722 31.944 3.008 0.696 0.165 C18 GK6 13 GK6 C17 C17 C 0 1 Y N N 41.122 31.128 32.335 1.687 1.323 -0.084 C17 GK6 14 GK6 C2 C2 C 0 1 Y N N 39.964 31.526 31.645 1.549 2.709 -0.022 C2 GK6 15 GK6 C1 C1 C 0 1 N N N 40.047 32.566 30.552 2.742 3.572 0.297 C1 GK6 16 GK6 C16 C16 C 0 1 Y N N 40.990 30.150 33.336 0.583 0.529 -0.385 C16 GK6 17 GK6 C5 C5 C 0 1 Y N N 39.724 29.613 33.676 -0.649 1.122 -0.616 C5 GK6 18 GK6 C4 C4 C 0 1 Y N N 38.579 30.037 32.991 -0.779 2.504 -0.547 C4 GK6 19 GK6 C3 C3 C 0 1 Y N N 38.705 30.995 31.966 0.319 3.291 -0.254 C3 GK6 20 GK6 N1 N1 N 0 1 N N N 39.581 28.685 34.669 -1.761 0.330 -0.919 N1 GK6 21 GK6 C6 C6 C 0 1 N N N 40.202 28.710 35.876 -2.983 0.685 -0.476 C6 GK6 22 GK6 O1 O1 O 0 1 N N N 41.120 29.470 36.168 -3.133 1.736 0.115 O1 GK6 23 GK6 C7 C7 C 0 1 Y N N 39.799 27.713 36.957 -4.143 -0.206 -0.709 C7 GK6 24 GK6 C11 C11 C 0 1 Y N N 40.100 27.985 38.311 -5.417 0.144 -0.258 C11 GK6 25 GK6 C10 C10 C 0 1 Y N N 39.745 27.041 39.298 -6.477 -0.723 -0.499 C10 GK6 26 GK6 N2 N2 N 0 1 Y N N 39.150 25.884 38.914 -6.286 -1.862 -1.144 N2 GK6 27 GK6 C9 C9 C 0 1 Y N N 38.861 25.597 37.623 -5.096 -2.224 -1.584 C9 GK6 28 GK6 C8 C8 C 0 1 Y N N 39.185 26.500 36.604 -3.993 -1.418 -1.393 C8 GK6 29 GK6 N3 N3 N 0 1 N N N 40.060 27.277 40.659 -7.752 -0.389 -0.056 N3 GK6 30 GK6 C15 C15 C 0 1 N N N 39.984 26.146 41.584 -8.724 -1.435 -0.410 C15 GK6 31 GK6 C14 C14 C 0 1 N N N 39.854 26.637 43.027 -10.120 -1.000 0.042 C14 GK6 32 GK6 O2 O2 O 0 1 N N N 40.774 27.698 43.270 -10.100 -0.734 1.447 O2 GK6 33 GK6 C13 C13 C 0 1 N N N 40.355 28.840 42.526 -9.165 0.279 1.827 C13 GK6 34 GK6 C12 C12 C 0 1 N N N 40.592 28.605 41.032 -7.759 -0.142 1.393 C12 GK6 35 GK6 HN4 HN4 H 0 1 N N N 46.507 32.121 29.393 7.807 0.080 -0.405 HN4 GK6 36 GK6 H25 H25 H 0 1 N N N 47.727 34.091 28.137 9.450 -1.177 1.518 H25 GK6 37 GK6 H25A H25A H 0 0 N N N 48.388 34.356 29.810 9.139 -2.335 0.203 H25A GK6 38 GK6 H26 H26 H 0 1 N N N 48.661 32.048 27.964 10.061 0.461 -0.621 H26 GK6 39 GK6 H28 H28 H 0 1 N N N 51.406 33.096 28.789 12.474 -0.252 -0.299 H28 GK6 40 GK6 H28A H28A H 0 0 N N N 50.850 34.129 29.429 11.906 -1.793 0.541 H28A GK6 41 GK6 H27 H27 H 0 1 N N N 49.357 32.159 31.193 10.652 -2.474 -1.556 H27 GK6 42 GK6 H27A H27A H 0 0 N N N 49.975 31.129 30.606 11.220 -0.933 -2.396 H27A GK6 43 GK6 H20 H20 H 0 1 N N N 45.068 31.193 29.966 4.430 -1.762 1.999 H20 GK6 44 GK6 H19 H19 H 0 1 N N N 42.993 30.071 30.735 2.243 -0.722 1.587 H19 GK6 45 GK6 H22 H22 H 0 1 N N N 44.054 34.671 32.246 6.242 0.949 -0.789 H22 GK6 46 GK6 H23 H23 H 0 1 N N N 41.978 33.552 33.011 4.053 1.987 -1.198 H23 GK6 47 GK6 H1 H1 H 0 1 N N N 40.067 33.570 31.001 3.250 3.846 -0.627 H1 GK6 48 GK6 H1A H1A H 0 1 N N N 40.964 32.409 29.965 2.411 4.474 0.812 H1A GK6 49 GK6 H1B H1B H 0 1 N N N 39.170 32.477 29.894 3.429 3.019 0.939 H1B GK6 50 GK6 H16 H16 H 0 1 N N N 41.870 29.801 33.856 0.686 -0.544 -0.439 H16 GK6 51 GK6 H4 H4 H 0 1 N N N 37.610 29.634 33.246 -1.739 2.965 -0.727 H4 GK6 52 GK6 H3 H3 H 0 1 N N N 37.829 31.322 31.425 0.214 4.365 -0.206 H3 GK6 53 GK6 HN1 HN1 H 0 1 N N N 38.964 27.919 34.491 -1.652 -0.476 -1.449 HN1 GK6 54 GK6 H11 H11 H 0 1 N N N 40.596 28.904 38.587 -5.576 1.073 0.270 H11 GK6 55 GK6 H9 H9 H 0 1 N N N 38.376 24.664 37.377 -4.985 -3.162 -2.107 H9 GK6 56 GK6 H8 H8 H 0 1 N N N 38.968 26.270 35.571 -3.024 -1.722 -1.761 H8 GK6 57 GK6 H15 H15 H 0 1 N N N 39.106 25.534 41.332 -8.720 -1.583 -1.490 H15 GK6 58 GK6 H15A H15A H 0 0 N N N 40.905 25.551 41.493 -8.453 -2.366 0.087 H15A GK6 59 GK6 H14 H14 H 0 1 N N N 38.829 27.000 43.195 -10.413 -0.098 -0.495 H14 GK6 60 GK6 H14A H14A H 0 0 N N N 40.076 25.805 43.711 -10.835 -1.797 -0.167 H14A GK6 61 GK6 H13 H13 H 0 1 N N N 39.283 29.015 42.701 -9.430 1.219 1.342 H13 GK6 62 GK6 H13A H13A H 0 0 N N N 40.935 29.717 42.851 -9.189 0.408 2.910 H13A GK6 63 GK6 H12 H12 H 0 1 N N N 41.671 28.643 40.820 -7.473 -1.053 1.919 H12 GK6 64 GK6 H12A H12A H 0 0 N N N 40.080 29.385 40.449 -7.051 0.653 1.630 H12A GK6 65 # # 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 GK6 O3 C24 DOUB N N 1 GK6 C24 N4 SING N N 2 GK6 C24 C21 SING N N 3 GK6 N4 C25 SING N N 4 GK6 C25 C26 SING N N 5 GK6 C26 C28 SING N N 6 GK6 C26 C27 SING N N 7 GK6 C28 C27 SING N N 8 GK6 C21 C20 DOUB Y N 9 GK6 C21 C22 SING Y N 10 GK6 C20 C19 SING Y N 11 GK6 C19 C18 DOUB Y N 12 GK6 C22 C23 DOUB Y N 13 GK6 C23 C18 SING Y N 14 GK6 C18 C17 SING Y N 15 GK6 C17 C2 DOUB Y N 16 GK6 C17 C16 SING Y N 17 GK6 C2 C1 SING N N 18 GK6 C2 C3 SING Y N 19 GK6 C16 C5 DOUB Y N 20 GK6 C5 C4 SING Y N 21 GK6 C5 N1 SING N N 22 GK6 C4 C3 DOUB Y N 23 GK6 N1 C6 SING N N 24 GK6 C6 O1 DOUB N N 25 GK6 C6 C7 SING N N 26 GK6 C7 C11 DOUB Y N 27 GK6 C7 C8 SING Y N 28 GK6 C11 C10 SING Y N 29 GK6 C10 N2 DOUB Y N 30 GK6 C10 N3 SING N N 31 GK6 N2 C9 SING Y N 32 GK6 C9 C8 DOUB Y N 33 GK6 N3 C15 SING N N 34 GK6 N3 C12 SING N N 35 GK6 C15 C14 SING N N 36 GK6 C14 O2 SING N N 37 GK6 O2 C13 SING N N 38 GK6 C13 C12 SING N N 39 GK6 N4 HN4 SING N N 40 GK6 C25 H25 SING N N 41 GK6 C25 H25A SING N N 42 GK6 C26 H26 SING N N 43 GK6 C28 H28 SING N N 44 GK6 C28 H28A SING N N 45 GK6 C27 H27 SING N N 46 GK6 C27 H27A SING N N 47 GK6 C20 H20 SING N N 48 GK6 C19 H19 SING N N 49 GK6 C22 H22 SING N N 50 GK6 C23 H23 SING N N 51 GK6 C1 H1 SING N N 52 GK6 C1 H1A SING N N 53 GK6 C1 H1B SING N N 54 GK6 C16 H16 SING N N 55 GK6 C4 H4 SING N N 56 GK6 C3 H3 SING N N 57 GK6 N1 HN1 SING N N 58 GK6 C11 H11 SING N N 59 GK6 C9 H9 SING N N 60 GK6 C8 H8 SING N N 61 GK6 C15 H15 SING N N 62 GK6 C15 H15A SING N N 63 GK6 C14 H14 SING N N 64 GK6 C14 H14A SING N N 65 GK6 C13 H13 SING N N 66 GK6 C13 H13A SING N N 67 GK6 C12 H12 SING N N 68 GK6 C12 H12A SING N N 69 # # 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 GK6 SMILES ACDLabs 10.04 "O=C(NCC1CC1)c2ccc(cc2)c3c(ccc(c3)NC(=O)c4cc(ncc4)N5CCOCC5)C" GK6 SMILES_CANONICAL CACTVS 3.341 "Cc1ccc(NC(=O)c2ccnc(c2)N3CCOCC3)cc1c4ccc(cc4)C(=O)NCC5CC5" GK6 SMILES CACTVS 3.341 "Cc1ccc(NC(=O)c2ccnc(c2)N3CCOCC3)cc1c4ccc(cc4)C(=O)NCC5CC5" GK6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1c2ccc(cc2)C(=O)NCC3CC3)NC(=O)c4ccnc(c4)N5CCOCC5" GK6 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1c2ccc(cc2)C(=O)NCC3CC3)NC(=O)c4ccnc(c4)N5CCOCC5" GK6 InChI InChI 1.03 "InChI=1S/C28H30N4O3/c1-19-2-9-24(31-28(34)23-10-11-29-26(16-23)32-12-14-35-15-13-32)17-25(19)21-5-7-22(8-6-21)27(33)30-18-20-3-4-20/h2,5-11,16-17,20H,3-4,12-15,18H2,1H3,(H,30,33)(H,31,34)" GK6 InChIKey InChI 1.03 BOQNSWFZUHQNRG-UHFFFAOYSA-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 GK6 "SYSTEMATIC NAME" ACDLabs 10.04 "N-{4'-[(cyclopropylmethyl)carbamoyl]-6-methylbiphenyl-3-yl}-2-morpholin-4-ylpyridine-4-carboxamide" GK6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methyl-phenyl]-2-morpholin-4-yl-pyridine-4-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 GK6 "Create component" 2008-05-27 RCSB GK6 "Modify aromatic_flag" 2011-06-04 RCSB GK6 "Modify descriptor" 2011-06-04 RCSB GK6 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id GK6 _pdbx_chem_comp_synonyms.name "N-(4'-{[(cyclopropylmethyl)amino]carbonyl}-6-methyl-3-biphenylyl)-2-(4-morpholinyl)-4-pyridinecarboxamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##