data_897 # _chem_comp.id 897 _chem_comp.name "N-[3-(TERT-BUTYLAMINO)-3-OXOPROPYL]-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H38 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-03-03 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 454.605 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 897 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye OEToolkits" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 897 C8 C8 C 0 1 N N N 8.994 21.641 51.330 8.075 6.234 -5.160 C8 897 1 897 C7 C7 C 0 1 N N N 8.242 21.315 50.000 9.219 5.460 -4.519 C7 897 2 897 N3 N3 N 0 1 N N N 8.424 22.368 49.050 10.032 4.875 -5.568 N3 897 3 897 C9 C9 C 0 1 N N N 9.541 22.476 48.243 10.968 5.587 -6.295 C9 897 4 897 C10 C10 C 0 1 N N N 9.596 23.595 47.398 11.729 4.968 -7.299 C10 897 5 897 C11 C11 C 0 1 N N N 10.667 23.851 46.550 12.654 5.725 -8.000 C11 897 6 897 N4 N4 N 0 1 N N N 11.617 22.881 46.623 12.877 7.040 -7.781 N4 897 7 897 C12 C12 C 0 1 N N N 11.631 21.735 47.325 12.136 7.621 -6.811 C12 897 8 897 C13 C13 C 0 1 N N N 10.593 21.525 48.240 11.187 6.953 -6.054 C13 897 9 897 C1 C1 C 0 1 N N N 6.768 21.135 50.340 8.696 4.358 -3.601 C1 897 10 897 O3 O3 O 0 1 N N N 6.219 20.461 49.167 9.798 3.682 -2.998 O3 897 11 897 C14 C14 C 0 1 N N N 4.909 20.060 49.284 9.625 2.367 -2.691 C14 897 12 897 C15 C15 C 0 1 N N N 4.013 20.519 50.221 10.717 1.499 -2.706 C15 897 13 897 C19 C19 C 0 1 N N N 2.648 20.105 50.265 10.540 0.151 -2.392 C19 897 14 897 C20 C20 C 0 1 N N N 1.731 20.617 51.288 11.707 -0.777 -2.408 C20 897 15 897 C18 C18 C 0 1 N N N 2.286 19.172 49.277 9.271 -0.328 -2.065 C18 897 16 897 C16 C16 C 0 1 N N N 4.475 19.119 48.331 8.357 1.888 -2.364 C16 897 17 897 C17 C17 C 0 1 N N N 3.112 18.705 48.341 8.196 0.546 -2.054 C17 897 18 897 C21 C21 C 0 1 N N N 2.723 17.668 47.338 6.857 0.040 -1.709 C21 897 19 897 O2 O2 O 0 1 N N N 3.330 16.536 47.457 6.558 0.061 -0.516 O2 897 20 897 N2 N2 N 0 1 N N N 1.680 17.850 46.509 6.029 -0.440 -2.738 N2 897 21 897 C22 C22 C 0 1 N N N 1.128 19.182 46.212 4.684 -0.987 -2.521 C22 897 22 897 C23 C23 C 0 1 N N N 1.488 19.597 44.768 3.803 0.089 -1.903 C23 897 23 897 C24 C24 C 0 1 N N N -0.374 19.248 46.474 4.789 -2.212 -1.625 C24 897 24 897 C6 C6 C 0 1 N N N 1.202 16.667 45.753 6.491 -0.413 -4.104 C6 897 25 897 C5 C5 C 0 1 N N N 0.410 15.793 46.578 6.099 0.906 -4.755 C5 897 26 897 C4 C4 C 0 1 N N N -0.036 14.638 45.873 6.544 0.994 -6.204 C4 897 27 897 O1 O1 O 0 1 N N N -0.929 14.676 45.076 7.153 0.094 -6.776 O1 897 28 897 N1 N1 N 0 1 N N N 0.581 13.494 46.039 6.177 2.202 -6.778 N1 897 29 897 C3 C3 C 0 1 N N N 0.243 12.132 45.501 6.481 2.543 -8.148 C3 897 30 897 C25 C25 C 0 1 N N N 0.339 12.186 43.964 5.936 3.943 -8.455 C25 897 31 897 C26 C26 C 0 1 N N N -1.209 11.805 45.885 8.001 2.524 -8.344 C26 897 32 897 C2 C2 C 0 1 N N N 1.282 11.105 46.133 5.824 1.521 -9.083 C2 897 33 897 H8C1 1H8C H 0 0 N N N 10.073 21.718 51.132 7.453 6.714 -4.397 H8C1 897 34 897 H8C2 2H8C H 0 0 N N N 8.627 22.596 51.734 7.434 5.578 -5.759 H8C2 897 35 897 H8C3 3H8C H 0 0 N N N 8.811 20.839 52.060 8.459 7.017 -5.824 H8C3 897 36 897 H7 H7 H 0 1 N N N 8.641 20.397 49.545 9.851 6.147 -3.944 H7 897 37 897 H3 H3 H 0 1 N N N 8.409 23.210 49.589 9.903 3.893 -5.772 H3 897 38 897 H1C1 1H1C H 0 0 N N N 6.637 20.529 51.249 8.084 4.783 -2.798 H1C1 897 39 897 H1C2 2H1C H 0 0 N N N 6.264 22.089 50.554 8.096 3.624 -4.150 H1C2 897 40 897 H10 H10 H 0 1 N N N 8.768 24.289 47.407 11.596 3.915 -7.524 H10 897 41 897 H13 H13 H 0 1 N N N 10.593 20.679 48.912 10.624 7.477 -5.289 H13 897 42 897 H11 H11 H 0 1 N N N 10.736 24.718 45.909 13.258 5.278 -8.783 H11 897 43 897 H12 H12 H 0 1 N N N 12.414 21.004 47.188 12.330 8.677 -6.651 H12 897 44 897 H15 H15 H 0 1 N N N 4.359 21.227 50.959 11.704 1.875 -2.962 H15 897 45 897 H16 H16 H 0 1 N N N 5.165 18.717 47.604 7.508 2.568 -2.354 H16 897 46 897 H201 1H20 H 0 0 N N N 2.273 20.745 52.236 12.209 -0.776 -1.433 H201 897 47 897 H202 2H20 H 0 0 N N N 1.325 21.587 50.964 11.396 -1.804 -2.638 H202 897 48 897 H203 3H20 H 0 0 N N N 0.906 19.903 51.431 12.437 -0.487 -3.176 H203 897 49 897 H18 H18 H 0 1 N N N 1.269 18.809 49.277 9.135 -1.380 -1.821 H18 897 50 897 H22 H22 H 0 1 N N N 1.588 19.908 46.899 4.277 -1.280 -3.495 H22 897 51 897 H6C1 1H6C H 0 0 N N N 0.585 17.012 44.910 7.579 -0.542 -4.120 H6C1 897 52 897 H6C2 2H6C H 0 0 N N N 2.080 16.106 45.401 6.055 -1.256 -4.651 H6C2 897 53 897 H231 1H23 H 0 0 N N N 1.574 20.692 44.711 2.786 -0.284 -1.744 H231 897 54 897 H232 2H23 H 0 0 N N N 2.447 19.139 44.483 4.198 0.425 -0.938 H232 897 55 897 H233 3H23 H 0 0 N N N 0.700 19.255 44.081 3.744 0.966 -2.557 H233 897 56 897 H241 1H24 H 0 0 N N N -0.557 19.264 47.559 5.433 -2.972 -2.081 H241 897 57 897 H242 2H24 H 0 0 N N N -0.786 20.161 46.019 3.804 -2.659 -1.459 H242 897 58 897 H243 3H24 H 0 0 N N N -0.862 18.366 46.033 5.218 -1.959 -0.649 H243 897 59 897 H5C1 1H5C H 0 0 N N N 1.024 15.466 47.431 6.546 1.744 -4.205 H5C1 897 60 897 H5C2 2H5C H 0 0 N N N -0.479 16.352 46.906 5.010 1.034 -4.719 H5C2 897 61 897 H1 H1 H 0 1 N N N 1.401 13.533 46.610 5.674 2.877 -6.210 H1 897 62 897 H251 1H25 H 0 0 N N N -0.673 12.199 43.533 6.385 4.696 -7.797 H251 897 63 897 H252 2H25 H 0 0 N N N 0.877 13.096 43.662 6.145 4.234 -9.490 H252 897 64 897 H253 3H25 H 0 0 N N N 0.881 11.301 43.599 4.851 3.986 -8.304 H253 897 65 897 H261 1H26 H 0 0 N N N -1.291 11.727 46.979 8.416 1.534 -8.120 H261 897 66 897 H262 2H26 H 0 0 N N N -1.873 12.605 45.524 8.494 3.241 -7.678 H262 897 67 897 H263 3H26 H 0 0 N N N -1.503 10.849 45.426 8.273 2.778 -9.375 H263 897 68 897 H2C1 1H2C H 0 0 N N N 2.061 10.868 45.393 4.737 1.503 -8.947 H2C1 897 69 897 H2C2 2H2C H 0 0 N N N 1.747 11.555 47.023 6.029 1.751 -10.134 H2C2 897 70 897 H2C3 3H2C H 0 0 N N N 0.757 10.182 46.420 6.192 0.508 -8.882 H2C3 897 71 # 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 897 N3 C9 SING N N 1 897 C9 C10 SING N N 2 897 C10 C11 DOUB N N 3 897 C11 N4 SING N N 4 897 N4 C12 DOUB N N 5 897 C9 C13 DOUB N N 6 897 C12 C13 SING N N 7 897 C7 C1 SING N N 8 897 C1 O3 SING N N 9 897 O3 C14 SING N N 10 897 C14 C15 SING N N 11 897 C15 C19 DOUB N N 12 897 C19 C20 SING N N 13 897 C19 C18 SING N N 14 897 C14 C16 DOUB N N 15 897 C18 C17 DOUB N N 16 897 C16 C17 SING N N 17 897 C17 C21 SING N N 18 897 C21 O2 DOUB N N 19 897 C21 N2 SING N N 20 897 N2 C22 SING N N 21 897 C22 C23 SING N N 22 897 C22 C24 SING N N 23 897 N2 C6 SING N N 24 897 C6 C5 SING N N 25 897 C5 C4 SING N N 26 897 C4 O1 DOUB N N 27 897 C4 N1 SING N N 28 897 N1 C3 SING N N 29 897 C3 C25 SING N N 30 897 C3 C26 SING N N 31 897 C3 C2 SING N N 32 897 C8 H8C1 SING N N 33 897 C8 H8C2 SING N N 34 897 C8 H8C3 SING N N 35 897 C7 H7 SING N N 36 897 N3 H3 SING N N 37 897 C1 H1C1 SING N N 38 897 C1 H1C2 SING N N 39 897 C10 H10 SING N N 40 897 C13 H13 SING N N 41 897 C11 H11 SING N N 42 897 C12 H12 SING N N 43 897 C15 H15 SING N N 44 897 C16 H16 SING N N 45 897 C20 H201 SING N N 46 897 C20 H202 SING N N 47 897 C20 H203 SING N N 48 897 C18 H18 SING N N 49 897 C22 H22 SING N N 50 897 C6 H6C1 SING N N 51 897 C6 H6C2 SING N N 52 897 C23 H231 SING N N 53 897 C23 H232 SING N N 54 897 C23 H233 SING N N 55 897 C24 H241 SING N N 56 897 C24 H242 SING N N 57 897 C24 H243 SING N N 58 897 C5 H5C1 SING N N 59 897 C5 H5C2 SING N N 60 897 N1 H1 SING N N 61 897 C25 H251 SING N N 62 897 C25 H252 SING N N 63 897 C25 H253 SING N N 64 897 C26 H261 SING N N 65 897 C26 H262 SING N N 66 897 C26 H263 SING N N 67 897 C2 H2C1 SING N N 68 897 C8 C7 SING N N 69 897 C7 N3 SING N N 70 897 C2 H2C2 SING N N 71 897 C2 H2C3 SING N N 72 # 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 897 SMILES ACDLabs 10.04 "O=C(NC(C)(C)C)CCN(C(=O)c2cc(OCC(Nc1ccncc1)C)cc(c2)C)C(C)C" 897 SMILES_CANONICAL CACTVS 3.341 "C[C@@H](COc1cc(C)cc(c1)C(=O)N(CCC(=O)NC(C)(C)C)C(C)C)Nc2ccncc2" 897 SMILES CACTVS 3.341 "C[CH](COc1cc(C)cc(c1)C(=O)N(CCC(=O)NC(C)(C)C)C(C)C)Nc2ccncc2" 897 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc(c1)OC[C@H](C)Nc2ccncc2)C(=O)N(CCC(=O)NC(C)(C)C)C(C)C" 897 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc(c1)OCC(C)Nc2ccncc2)C(=O)N(CCC(=O)NC(C)(C)C)C(C)C" 897 InChI InChI 1.03 "InChI=1S/C26H38N4O3/c1-18(2)30(13-10-24(31)29-26(5,6)7)25(32)21-14-19(3)15-23(16-21)33-17-20(4)28-22-8-11-27-12-9-22/h8-9,11-12,14-16,18,20H,10,13,17H2,1-7H3,(H,27,28)(H,29,31)/t20-/m0/s1" 897 InChIKey InChI 1.03 VAFVRMZHAGPYIT-FQEVSTJZSA-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 897 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[3-(tert-butylamino)-3-oxopropyl]-3-methyl-N-(1-methylethyl)-5-{[(2S)-2-(pyridin-4-ylamino)propyl]oxy}benzamide" 897 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[3-(tert-butylamino)-3-oxo-propyl]-3-methyl-N-propan-2-yl-5-[(2S)-2-(pyridin-4-ylamino)propoxy]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 897 "Create component" 2007-03-03 RCSB 897 "Modify descriptor" 2011-06-04 RCSB #