data_896 # _chem_comp.id 896 _chem_comp.name "N-ETHYL-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 "C21 H29 N3 O2" _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 355.474 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 896 _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 896 O2 O2 O 0 1 N N N 3.068 16.532 47.504 4.191 -4.799 1.624 O2 896 1 896 C21 C21 C 0 1 N N N 2.426 17.731 47.319 4.287 -3.896 0.782 C21 896 2 896 N2 N2 N 0 1 N N N 1.515 17.902 46.456 4.158 -4.093 -0.605 N2 896 3 896 C6 C6 C 0 1 N N N 1.253 16.752 45.454 3.895 -5.405 -1.180 C6 896 4 896 C5 C5 C 0 1 N N N 2.471 16.516 44.628 2.430 -5.656 -1.298 C5 896 5 896 C22 C22 C 0 1 N N N 0.908 19.270 46.150 4.280 -2.995 -1.561 C22 896 6 896 C24 C24 C 0 1 N N N -0.501 19.220 46.457 2.973 -2.856 -2.328 C24 896 7 896 C23 C23 C 0 1 N N N 1.241 19.632 44.672 5.450 -3.279 -2.491 C23 896 8 896 C17 C17 C 0 1 N N N 2.894 18.733 48.322 4.567 -2.558 1.280 C17 896 9 896 C16 C16 C 0 1 N N N 4.252 19.209 48.303 4.110 -1.443 0.577 C16 896 10 896 C14 C14 C 0 1 N N N 4.548 20.140 49.241 4.381 -0.167 1.058 C14 896 11 896 C15 C15 C 0 1 N N N 3.754 20.563 50.117 5.104 0.008 2.233 C15 896 12 896 C19 C19 C 0 1 N N N 2.457 20.207 50.240 5.560 -1.107 2.936 C19 896 13 896 C20 C20 C 0 1 N N N 1.460 20.595 51.200 6.336 -0.926 4.197 C20 896 14 896 C18 C18 C 0 1 N N N 2.038 19.173 49.223 5.292 -2.390 2.459 C18 896 15 896 O3 O3 O 0 1 N N N 5.910 20.527 49.096 3.933 0.928 0.368 O3 896 16 896 C1 C1 C 0 1 N N N 6.440 21.238 50.306 3.812 0.790 -1.044 C1 896 17 896 C7 C7 C 0 1 N N N 7.932 21.482 49.922 4.053 2.144 -1.707 C7 896 18 896 C8 C8 C 0 1 N N N 8.657 21.883 51.211 3.898 2.052 -3.219 C8 896 19 896 N3 N3 N 0 1 N N N 8.100 22.504 48.973 5.393 2.605 -1.401 N3 896 20 896 C9 C9 C 0 1 N N N 9.175 22.674 48.174 5.782 3.929 -1.486 C9 896 21 896 C10 C10 C 0 1 N N N 9.347 23.718 47.334 7.095 4.319 -1.176 C10 896 22 896 C11 C11 C 0 1 N N N 10.517 23.883 46.474 7.436 5.659 -1.277 C11 896 23 896 N4 N4 N 0 1 N N N 11.335 22.799 46.623 6.578 6.631 -1.660 N4 896 24 896 C12 C12 C 0 1 N N N 11.247 21.796 47.358 5.319 6.239 -1.955 C12 896 25 896 C13 C13 C 0 1 N N N 10.197 21.645 48.256 4.878 4.927 -1.885 C13 896 26 896 H6C1 1H6C H 0 0 N N N 1.004 15.835 46.008 4.371 -5.439 -2.165 H6C1 896 27 896 H6C2 2H6C H 0 0 N N N 0.415 17.026 44.796 4.366 -6.152 -0.535 H6C2 896 28 896 H22 H22 H 0 1 N N N 1.330 20.076 46.769 4.475 -2.076 -0.998 H22 896 29 896 H5C1 1H5C H 0 0 N N N 2.189 16.458 43.566 1.950 -5.640 -0.314 H5C1 896 30 896 H5C2 2H5C H 0 0 N N N 3.179 17.345 44.774 1.957 -4.907 -1.943 H5C2 896 31 896 H5C3 3H5C H 0 0 N N N 2.944 15.571 44.934 2.257 -6.644 -1.743 H5C3 896 32 896 H241 1H24 H 0 0 N N N -0.639 19.207 47.548 3.026 -2.028 -3.043 H241 896 33 896 H242 2H24 H 0 0 N N N -1.000 20.105 46.035 2.734 -3.771 -2.882 H242 896 34 896 H243 3H24 H 0 0 N N N -0.939 18.310 46.022 2.140 -2.659 -1.644 H243 896 35 896 H231 1H23 H 0 0 N N N 1.319 20.724 44.570 6.381 -3.385 -1.922 H231 896 36 896 H232 2H23 H 0 0 N N N 2.197 19.168 44.387 5.584 -2.464 -3.210 H232 896 37 896 H233 3H23 H 0 0 N N N 0.442 19.259 44.015 5.300 -4.208 -3.052 H233 896 38 896 H16 H16 H 0 1 N N N 4.982 18.850 47.593 3.544 -1.570 -0.343 H16 896 39 896 H18 H18 H 0 1 N N N 1.028 18.790 49.234 5.649 -3.258 3.009 H18 896 40 896 H15 H15 H 0 1 N N N 4.141 21.272 50.833 5.312 1.009 2.603 H15 896 41 896 H201 1H20 H 0 0 N N N 1.925 20.694 52.192 6.910 0.008 4.162 H201 896 42 896 H202 2H20 H 0 0 N N N 1.021 21.559 50.903 5.673 -0.895 5.071 H202 896 43 896 H203 3H20 H 0 0 N N N 0.672 19.829 51.239 7.034 -1.758 4.358 H203 896 44 896 H1C1 1H1C H 0 0 N N N 5.905 22.180 50.496 2.801 0.429 -1.258 H1C1 896 45 896 H1C2 2H1C H 0 0 N N N 6.316 20.667 51.238 4.534 0.039 -1.382 H1C2 896 46 896 H7 H7 H 0 1 N N N 8.333 20.564 49.468 3.343 2.878 -1.309 H7 896 47 896 H8C1 1H8C H 0 0 N N N 9.734 21.979 51.012 2.887 1.732 -3.490 H8C1 896 48 896 H8C2 2H8C H 0 0 N N N 8.263 22.846 51.569 4.609 1.339 -3.651 H8C2 896 49 896 H8C3 3H8C H 0 0 N N N 8.494 21.112 51.978 4.081 3.025 -3.689 H8C3 896 50 896 H3 H3 H 0 1 N N N 7.337 22.380 48.338 6.073 1.916 -1.110 H3 896 51 896 H10 H10 H 0 1 N N N 8.576 24.473 47.296 7.831 3.586 -0.863 H10 896 52 896 H13 H13 H 0 1 N N N 10.145 20.827 48.959 3.853 4.676 -2.135 H13 896 53 896 H11 H11 H 0 1 N N N 10.705 24.726 45.825 8.441 5.994 -1.046 H11 896 54 896 H12 H12 H 0 1 N N N 12.003 21.028 47.296 4.646 7.034 -2.260 H12 896 55 # 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 896 O2 C21 DOUB N N 1 896 C21 N2 SING N N 2 896 N2 C6 SING N N 3 896 C6 C5 SING N N 4 896 N2 C22 SING N N 5 896 C22 C24 SING N N 6 896 C22 C23 SING N N 7 896 C21 C17 SING N N 8 896 C17 C16 SING N N 9 896 C16 C14 DOUB N N 10 896 C14 C15 SING N N 11 896 C15 C19 DOUB N N 12 896 C19 C20 SING N N 13 896 C17 C18 DOUB N N 14 896 C19 C18 SING N N 15 896 C14 O3 SING N N 16 896 O3 C1 SING N N 17 896 C1 C7 SING N N 18 896 C7 C8 SING N N 19 896 C7 N3 SING N N 20 896 N3 C9 SING N N 21 896 C9 C10 SING N N 22 896 C10 C11 DOUB N N 23 896 C11 N4 SING N N 24 896 N4 C12 DOUB N N 25 896 C9 C13 DOUB N N 26 896 C12 C13 SING N N 27 896 C6 H6C1 SING N N 28 896 C6 H6C2 SING N N 29 896 C22 H22 SING N N 30 896 C5 H5C1 SING N N 31 896 C5 H5C2 SING N N 32 896 C5 H5C3 SING N N 33 896 C24 H241 SING N N 34 896 C24 H242 SING N N 35 896 C24 H243 SING N N 36 896 C23 H231 SING N N 37 896 C23 H232 SING N N 38 896 C23 H233 SING N N 39 896 C16 H16 SING N N 40 896 C18 H18 SING N N 41 896 C15 H15 SING N N 42 896 C20 H201 SING N N 43 896 C20 H202 SING N N 44 896 C20 H203 SING N N 45 896 C1 H1C1 SING N N 46 896 C1 H1C2 SING N N 47 896 C7 H7 SING N N 48 896 C8 H8C1 SING N N 49 896 C8 H8C2 SING N N 50 896 C8 H8C3 SING N N 51 896 N3 H3 SING N N 52 896 C10 H10 SING N N 53 896 C13 H13 SING N N 54 896 C11 H11 SING N N 55 896 C12 H12 SING N N 56 # 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 896 SMILES ACDLabs 10.04 "O=C(N(C(C)C)CC)c2cc(OCC(Nc1ccncc1)C)cc(c2)C" 896 SMILES_CANONICAL CACTVS 3.341 "CCN(C(C)C)C(=O)c1cc(C)cc(OC[C@H](C)Nc2ccncc2)c1" 896 SMILES CACTVS 3.341 "CCN(C(C)C)C(=O)c1cc(C)cc(OC[CH](C)Nc2ccncc2)c1" 896 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCN(C(C)C)C(=O)c1cc(cc(c1)OC[C@H](C)Nc2ccncc2)C" 896 SMILES "OpenEye OEToolkits" 1.5.0 "CCN(C(C)C)C(=O)c1cc(cc(c1)OCC(C)Nc2ccncc2)C" 896 InChI InChI 1.03 "InChI=1S/C21H29N3O2/c1-6-24(15(2)3)21(25)18-11-16(4)12-20(13-18)26-14-17(5)23-19-7-9-22-10-8-19/h7-13,15,17H,6,14H2,1-5H3,(H,22,23)/t17-/m0/s1" 896 InChIKey InChI 1.03 JMPSZYHYDMQFEO-KRWDZBQOSA-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 896 "SYSTEMATIC NAME" ACDLabs 10.04 "N-ethyl-3-methyl-N-(1-methylethyl)-5-{[(2S)-2-(pyridin-4-ylamino)propyl]oxy}benzamide" 896 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-ethyl-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 896 "Create component" 2007-03-03 RCSB 896 "Modify descriptor" 2011-06-04 RCSB #