data_EMD # _chem_comp.id EMD _chem_comp.name "5-[1-(3,4-DIMETHOXY-BENZOYL)-1,2,3,4-TETRAHYDRO-QUINOLIN-6-YL]-6-METHYL-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H23 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-04-20 _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 425.501 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EMD _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1IH0 _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 EMD S1 S1 S 0 1 N N N 60.959 0.574 3.266 1.361 -1.329 6.206 S1 EMD 1 EMD C2 C2 C 0 1 N N N 62.469 1.123 2.501 0.059 -0.556 7.110 C2 EMD 2 EMD O2 O2 O 0 1 N N N 63.522 0.522 2.708 0.052 -0.600 8.326 O2 EMD 3 EMD N3 N3 N 0 1 N N N 62.425 2.113 1.617 -0.924 0.081 6.454 N3 EMD 4 EMD N4 N4 N 0 1 N N N 61.273 2.749 1.208 -0.978 0.161 5.068 N4 EMD 5 EMD C5 C5 C 0 1 N N N 60.022 2.550 1.451 0.030 0.039 4.283 C5 EMD 6 EMD C6 C6 C 0 1 N N R 59.635 1.301 2.271 1.425 -0.221 4.778 C6 EMD 7 EMD C7 C7 C 0 1 N N N 59.103 0.212 1.339 2.071 1.103 5.188 C7 EMD 8 EMD C8 C8 C 0 1 Y N N 58.989 3.699 1.174 -0.191 0.155 2.830 C8 EMD 9 EMD C9 C9 C 0 1 Y N N 58.273 4.261 2.239 -1.474 0.391 2.335 C9 EMD 10 EMD C10 C10 C 0 1 Y N N 57.347 5.292 2.003 -1.684 0.501 0.973 C10 EMD 11 EMD C11 C11 C 0 1 Y N N 57.148 5.749 0.677 -0.612 0.371 0.099 C11 EMD 12 EMD C12 C12 C 0 1 Y N N 57.867 5.183 -0.383 0.668 0.140 0.590 C12 EMD 13 EMD C13 C13 C 0 1 Y N N 58.789 4.159 -0.134 0.883 0.028 1.945 C13 EMD 14 EMD N14 N14 N 0 1 N N N 56.134 6.860 0.433 -0.799 0.490 -1.282 N14 EMD 15 EMD C15 C15 C 0 1 N N N 55.672 7.696 1.621 -2.165 0.443 -1.822 C15 EMD 16 EMD C16 C16 C 0 1 N N N 56.319 7.399 2.958 -3.048 1.335 -0.939 C16 EMD 17 EMD C17 C17 C 0 1 N N N 56.569 5.890 3.184 -3.082 0.752 0.472 C17 EMD 18 EMD C18 C18 C 0 1 N N N 55.607 7.148 -0.822 0.257 0.638 -2.106 C18 EMD 19 EMD O18 O18 O 0 1 N N N 55.938 6.509 -1.820 1.274 1.166 -1.700 O18 EMD 20 EMD C19 C19 C 0 1 Y N N 54.588 8.273 -1.021 0.179 0.161 -3.500 C19 EMD 21 EMD C20 C20 C 0 1 Y N N 54.924 9.393 -1.793 1.197 0.473 -4.405 C20 EMD 22 EMD C21 C21 C 0 1 Y N N 54.053 10.492 -1.852 1.121 0.021 -5.708 C21 EMD 23 EMD O21 O21 O 0 1 N N N 54.433 11.586 -2.638 2.110 0.322 -6.591 O21 EMD 24 EMD C22 C22 C 0 1 Y N N 52.860 10.472 -1.149 0.026 -0.736 -6.120 C22 EMD 25 EMD O22 O22 O 0 1 N N N 51.961 11.544 -1.176 -0.049 -1.176 -7.402 O22 EMD 26 EMD C23 C23 C 0 1 Y N N 52.519 9.353 -0.375 -0.985 -1.046 -5.221 C23 EMD 27 EMD C24 C24 C 0 1 Y N N 53.382 8.254 -0.311 -0.913 -0.602 -3.918 C24 EMD 28 EMD C25 C25 C 0 1 N N N 55.792 11.861 -3.063 3.072 1.107 -5.882 C25 EMD 29 EMD C26 C26 C 0 1 N N N 51.040 11.867 -0.104 -1.265 -1.917 -7.514 C26 EMD 30 EMD H3 H3 H 0 1 N N N 63.351 2.436 1.301 -1.628 0.504 6.970 H3 EMD 31 EMD H6 H6 H 0 1 N N N 58.836 1.586 2.940 2.014 -0.683 3.986 H6 EMD 32 EMD H71 1H7 H 0 1 N N N 58.635 -0.565 1.924 3.082 0.918 5.550 H71 EMD 33 EMD H72 2H7 H 0 1 N N N 59.921 -0.207 0.771 2.109 1.771 4.327 H72 EMD 34 EMD H73 3H7 H 0 1 N N N 58.377 0.640 0.663 1.480 1.565 5.980 H73 EMD 35 EMD H9 H9 H 0 1 N N N 58.429 3.902 3.245 -2.305 0.489 3.017 H9 EMD 36 EMD H12 H12 H 0 1 N N N 57.715 5.537 -1.391 1.497 0.043 -0.094 H12 EMD 37 EMD H13 H13 H 0 1 N N N 59.342 3.725 -0.954 1.878 -0.155 2.323 H13 EMD 38 EMD H151 1H15 H 0 0 N N N 54.608 7.562 1.742 -2.170 0.816 -2.846 H151 EMD 39 EMD H152 2H15 H 0 0 N N N 55.847 8.741 1.405 -2.536 -0.581 -1.799 H152 EMD 40 EMD H161 1H16 H 0 0 N N N 55.704 7.794 3.754 -2.634 2.343 -0.909 H161 EMD 41 EMD H162 2H16 H 0 0 N N N 57.250 7.941 3.029 -4.058 1.365 -1.346 H162 EMD 42 EMD H171 1H17 H 0 0 N N N 55.606 5.352 3.310 -3.582 1.455 1.139 H171 EMD 43 EMD H172 2H17 H 0 0 N N N 57.134 5.731 4.126 -3.635 -0.186 0.461 H172 EMD 44 EMD H20 H20 H 0 1 N N N 55.853 9.416 -2.344 2.042 1.064 -4.086 H20 EMD 45 EMD H23 H23 H 0 1 N N N 51.589 9.339 0.172 -1.829 -1.637 -5.543 H23 EMD 46 EMD H24 H24 H 0 1 N N N 53.113 7.397 0.288 -1.701 -0.844 -3.221 H24 EMD 47 EMD H251 1H25 H 0 0 N N N 56.494 11.329 -2.439 3.888 1.374 -6.553 H251 EMD 48 EMD H252 2H25 H 0 0 N N N 55.999 12.919 -2.994 2.596 2.014 -5.509 H252 EMD 49 EMD H253 3H25 H 0 0 N N N 55.935 11.547 -4.087 3.464 0.531 -5.044 H253 EMD 50 EMD H261 1H26 H 0 0 N N N 51.400 12.718 0.455 -1.370 -2.293 -8.532 H261 EMD 51 EMD H262 2H26 H 0 0 N N N 50.943 11.028 0.570 -1.245 -2.756 -6.818 H262 EMD 52 EMD H263 3H26 H 0 0 N N N 50.067 12.103 -0.505 -2.109 -1.269 -7.277 H263 EMD 53 # 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 EMD S1 C2 SING N N 1 EMD S1 C6 SING N N 2 EMD C2 O2 DOUB N N 3 EMD C2 N3 SING N N 4 EMD N3 N4 SING N N 5 EMD N3 H3 SING N N 6 EMD N4 C5 DOUB N N 7 EMD C5 C6 SING N N 8 EMD C5 C8 SING N N 9 EMD C6 C7 SING N N 10 EMD C6 H6 SING N N 11 EMD C7 H71 SING N N 12 EMD C7 H72 SING N N 13 EMD C7 H73 SING N N 14 EMD C8 C9 DOUB Y N 15 EMD C8 C13 SING Y N 16 EMD C9 C10 SING Y N 17 EMD C9 H9 SING N N 18 EMD C10 C11 DOUB Y N 19 EMD C10 C17 SING N N 20 EMD C11 C12 SING Y N 21 EMD C11 N14 SING N N 22 EMD C12 C13 DOUB Y N 23 EMD C12 H12 SING N N 24 EMD C13 H13 SING N N 25 EMD N14 C15 SING N N 26 EMD N14 C18 SING N N 27 EMD C15 C16 SING N N 28 EMD C15 H151 SING N N 29 EMD C15 H152 SING N N 30 EMD C16 C17 SING N N 31 EMD C16 H161 SING N N 32 EMD C16 H162 SING N N 33 EMD C17 H171 SING N N 34 EMD C17 H172 SING N N 35 EMD C18 O18 DOUB N N 36 EMD C18 C19 SING N N 37 EMD C19 C20 DOUB Y N 38 EMD C19 C24 SING Y N 39 EMD C20 C21 SING Y N 40 EMD C20 H20 SING N N 41 EMD C21 O21 SING N N 42 EMD C21 C22 DOUB Y N 43 EMD O21 C25 SING N N 44 EMD C22 O22 SING N N 45 EMD C22 C23 SING Y N 46 EMD O22 C26 SING N N 47 EMD C23 C24 DOUB Y N 48 EMD C23 H23 SING N N 49 EMD C24 H24 SING N N 50 EMD C25 H251 SING N N 51 EMD C25 H252 SING N N 52 EMD C25 H253 SING N N 53 EMD C26 H261 SING N N 54 EMD C26 H262 SING N N 55 EMD C26 H263 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 EMD SMILES ACDLabs 10.04 "O=C1SC(C(=NN1)c2cc4c(cc2)N(C(=O)c3ccc(OC)c(OC)c3)CCC4)C" EMD SMILES_CANONICAL CACTVS 3.341 "COc1ccc(cc1OC)C(=O)N2CCCc3cc(ccc23)C4=NNC(=O)S[C@@H]4C" EMD SMILES CACTVS 3.341 "COc1ccc(cc1OC)C(=O)N2CCCc3cc(ccc23)C4=NNC(=O)S[CH]4C" EMD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]1C(=NNC(=O)S1)c2ccc3c(c2)CCCN3C(=O)c4ccc(c(c4)OC)OC" EMD SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(=NNC(=O)S1)c2ccc3c(c2)CCCN3C(=O)c4ccc(c(c4)OC)OC" EMD InChI InChI 1.03 "InChI=1S/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)/t13-/m1/s1" EMD InChIKey InChI 1.03 IZLRMTJLQCLMKF-CYBMUJFWSA-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 EMD "SYSTEMATIC NAME" ACDLabs 10.04 "(6R)-5-{1-[(3,4-dimethoxyphenyl)carbonyl]-1,2,3,4-tetrahydroquinolin-6-yl}-6-methyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-one" EMD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(6R)-5-[1-(3,4-dimethoxyphenyl)carbonyl-3,4-dihydro-2H-quinolin-6-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EMD "Create component" 2001-04-20 RCSB EMD "Modify descriptor" 2011-06-04 RCSB #