data_5QW # _chem_comp.id 5QW _chem_comp.name "~{N}-[(2~{S})-2-morpholin-4-ylpropyl]-4-oxidanylidene-3,5-dihydro-2~{H}-1,5-benzothiazepine-7-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H23 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-11 _chem_comp.pdbx_modified_date 2016-11-18 _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 349.448 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5QW _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 5EPB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5QW C10 C1 C 0 1 Y N N 12.991 -23.461 8.879 -2.901 -0.944 -0.011 C10 5QW 1 5QW C17 C2 C 0 1 N N N 15.929 -24.114 9.052 -5.360 -1.189 1.298 C17 5QW 2 5QW C20 C3 C 0 1 N N N 4.908 -24.881 6.707 5.223 -0.992 1.053 C20 5QW 3 5QW C21 C4 C 0 1 N N N 3.630 -25.021 5.871 5.334 -2.336 0.328 C21 5QW 4 5QW C24 C5 C 0 1 N N N 3.665 -24.931 8.652 4.693 0.077 -1.052 C24 5QW 5 5QW C01 C6 C 0 1 N N N 5.757 -25.449 10.177 5.363 1.982 0.902 C01 5QW 6 5QW C02 C7 C 0 1 N N S 5.905 -25.195 8.650 4.088 1.147 1.035 C02 5QW 7 5QW C03 C8 C 0 1 N N N 6.992 -26.210 8.107 2.914 1.906 0.413 C03 5QW 8 5QW N04 N1 N 0 1 N N N 8.332 -25.798 8.528 1.719 1.059 0.433 N04 5QW 9 5QW C05 C9 C 0 1 N N N 8.999 -24.784 7.763 0.556 1.522 -0.068 C05 5QW 10 5QW O06 O1 O 0 1 N N N 8.458 -24.278 6.774 0.499 2.643 -0.535 O06 5QW 11 5QW C07 C10 C 0 1 Y N N 10.424 -24.312 8.169 -0.647 0.669 -0.048 C07 5QW 12 5QW C08 C11 C 0 1 Y N N 10.959 -23.221 7.538 -0.580 -0.622 0.486 C08 5QW 13 5QW C09 C12 C 0 1 Y N N 12.262 -22.773 7.881 -1.701 -1.422 0.502 C09 5QW 14 5QW C11 C13 C 0 1 Y N N 12.461 -24.535 9.509 -2.975 0.345 -0.544 C11 5QW 15 5QW C12 C14 C 0 1 Y N N 11.138 -24.995 9.161 -1.854 1.149 -0.567 C12 5QW 16 5QW N13 N2 N 0 1 N N N 13.220 -25.216 10.542 -4.197 0.814 -1.052 N13 5QW 17 5QW C14 C15 C 0 1 N N N 14.550 -25.688 10.486 -5.309 0.717 -0.312 C14 5QW 18 5QW O15 O2 O 0 1 N N N 15.042 -26.235 11.465 -6.386 0.940 -0.822 O15 5QW 19 5QW C16 C16 C 0 1 N N N 15.371 -25.520 9.189 -5.242 0.335 1.137 C16 5QW 20 5QW S18 S1 S 0 1 N N N 14.643 -22.880 9.328 -4.343 -1.959 -0.004 S18 5QW 21 5QW N19 N3 N 0 1 N N N 4.787 -25.376 7.987 4.267 -0.134 0.339 N19 5QW 22 5QW O22 O3 O 0 1 N N N 2.491 -24.606 6.507 5.720 -2.109 -1.030 O22 5QW 23 5QW C23 C17 C 0 1 N N N 2.374 -25.000 7.832 4.810 -1.277 -1.755 C23 5QW 24 5QW H1 H1 H 0 1 N N N 16.730 -23.971 9.792 -4.991 -1.487 2.280 H1 5QW 25 5QW H2 H2 H 0 1 N N N 16.339 -23.986 8.039 -6.400 -1.494 1.185 H2 5QW 26 5QW H3 H3 H 0 1 N N N 5.717 -25.426 6.199 4.875 -1.156 2.072 H3 5QW 27 5QW H4 H4 H 0 1 N N N 5.167 -23.814 6.770 6.200 -0.508 1.076 H4 5QW 28 5QW H5 H5 H 0 1 N N N 3.508 -26.081 5.603 6.085 -2.954 0.821 H5 5QW 29 5QW H6 H6 H 0 1 N N N 3.750 -24.423 4.955 4.370 -2.844 0.353 H6 5QW 30 5QW H7 H7 H 0 1 N N N 3.831 -23.884 8.944 3.958 0.694 -1.569 H7 5QW 31 5QW H8 H8 H 0 1 N N N 3.533 -25.547 9.554 5.661 0.579 -1.064 H8 5QW 32 5QW H9 H9 H 0 1 N N N 6.725 -25.281 10.673 5.568 2.167 -0.152 H9 5QW 33 5QW H10 H10 H 0 1 N N N 5.008 -24.759 10.592 5.230 2.933 1.419 H10 5QW 34 5QW H11 H11 H 0 1 N N N 5.434 -26.487 10.346 6.199 1.442 1.346 H11 5QW 35 5QW H12 H12 H 0 1 N N N 6.298 -24.177 8.510 3.883 0.962 2.090 H12 5QW 36 5QW H13 H13 H 0 1 N N N 6.949 -26.233 7.008 2.724 2.815 0.985 H13 5QW 37 5QW H14 H14 H 0 1 N N N 6.780 -27.214 8.504 3.156 2.169 -0.617 H14 5QW 38 5QW H15 H15 H 0 1 N N N 8.770 -26.212 9.326 1.765 0.164 0.805 H15 5QW 39 5QW H16 H16 H 0 1 N N N 10.391 -22.702 6.780 0.353 -0.992 0.885 H16 5QW 40 5QW H17 H17 H 0 1 N N N 12.692 -21.916 7.385 -1.648 -2.419 0.914 H17 5QW 41 5QW H18 H18 H 0 1 N N N 10.706 -25.851 9.657 -1.909 2.146 -0.980 H18 5QW 42 5QW H19 H19 H 0 1 N N N 12.739 -25.371 11.405 -4.236 1.208 -1.937 H19 5QW 43 5QW H20 H20 H 0 1 N N N 14.721 -25.731 8.327 -6.058 0.818 1.674 H20 5QW 44 5QW H21 H21 H 0 1 N N N 16.207 -26.235 9.202 -4.292 0.669 1.553 H21 5QW 45 5QW H23 H23 H 0 1 N N N 1.629 -24.350 8.315 3.830 -1.754 -1.791 H23 5QW 46 5QW H24 H24 H 0 1 N N N 2.017 -26.040 7.847 5.181 -1.130 -2.770 H24 5QW 47 # 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 5QW C21 O22 SING N N 1 5QW C21 C20 SING N N 2 5QW O22 C23 SING N N 3 5QW C20 N19 SING N N 4 5QW O06 C05 DOUB N N 5 5QW C08 C09 DOUB Y N 6 5QW C08 C07 SING Y N 7 5QW C05 C07 SING N N 8 5QW C05 N04 SING N N 9 5QW C23 C24 SING N N 10 5QW C09 C10 SING Y N 11 5QW N19 C02 SING N N 12 5QW N19 C24 SING N N 13 5QW C03 N04 SING N N 14 5QW C03 C02 SING N N 15 5QW C07 C12 DOUB Y N 16 5QW C02 C01 SING N N 17 5QW C10 S18 SING N N 18 5QW C10 C11 DOUB Y N 19 5QW C17 C16 SING N N 20 5QW C17 S18 SING N N 21 5QW C12 C11 SING Y N 22 5QW C16 C14 SING N N 23 5QW C11 N13 SING N N 24 5QW C14 N13 SING N N 25 5QW C14 O15 DOUB N N 26 5QW C17 H1 SING N N 27 5QW C17 H2 SING N N 28 5QW C20 H3 SING N N 29 5QW C20 H4 SING N N 30 5QW C21 H5 SING N N 31 5QW C21 H6 SING N N 32 5QW C24 H7 SING N N 33 5QW C24 H8 SING N N 34 5QW C01 H9 SING N N 35 5QW C01 H10 SING N N 36 5QW C01 H11 SING N N 37 5QW C02 H12 SING N N 38 5QW C03 H13 SING N N 39 5QW C03 H14 SING N N 40 5QW N04 H15 SING N N 41 5QW C08 H16 SING N N 42 5QW C09 H17 SING N N 43 5QW C12 H18 SING N N 44 5QW N13 H19 SING N N 45 5QW C16 H20 SING N N 46 5QW C16 H21 SING N N 47 5QW C23 H23 SING N N 48 5QW C23 H24 SING N N 49 # 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 5QW InChI InChI 1.03 "InChI=1S/C17H23N3O3S/c1-12(20-5-7-23-8-6-20)11-18-17(22)13-2-3-15-14(10-13)19-16(21)4-9-24-15/h2-3,10,12H,4-9,11H2,1H3,(H,18,22)(H,19,21)/t12-/m0/s1" 5QW InChIKey InChI 1.03 MNYMDWGPOVDYSU-LBPRGKRZSA-N 5QW SMILES_CANONICAL CACTVS 3.385 "C[C@@H](CNC(=O)c1ccc2SCCC(=O)Nc2c1)N3CCOCC3" 5QW SMILES CACTVS 3.385 "C[CH](CNC(=O)c1ccc2SCCC(=O)Nc2c1)N3CCOCC3" 5QW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@@H](CNC(=O)c1ccc2c(c1)NC(=O)CCS2)N3CCOCC3" 5QW SMILES "OpenEye OEToolkits" 2.0.4 "CC(CNC(=O)c1ccc2c(c1)NC(=O)CCS2)N3CCOCC3" # 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 5QW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[(2~{S})-2-morpholin-4-ylpropyl]-4-oxidanylidene-3,5-dihydro-2~{H}-1,5-benzothiazepine-7-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 5QW "Create component" 2015-11-11 EBI 5QW "Initial release" 2016-11-23 RCSB #