data_9SV # _chem_comp.id 9SV _chem_comp.name "2-(4-methylpiperazin-1-yl)-3-(phenylsulfanyl)naphthalene-1,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "BOUND FORM" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-07 _chem_comp.pdbx_modified_date 2021-03-01 _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 364.461 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9SV _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5W1Y _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 9SV C1 C1 C 0 1 N N N 31.761 4.535 -3.754 4.107 -0.376 -1.019 C1 9SV 1 9SV C2 C2 C 0 1 N N N 31.079 4.457 -2.428 2.639 -0.783 -1.184 C2 9SV 2 9SV C3 C3 C 0 1 N N N 32.910 5.871 -1.506 2.361 -0.477 1.306 C3 9SV 3 9SV C4 C4 C 0 1 N N N 33.483 5.915 -2.888 3.840 -0.082 1.373 C4 9SV 4 9SV C6 C5 C 0 1 N N N 29.425 6.165 -0.370 -0.377 -0.084 -0.840 C6 9SV 5 9SV C13 C6 C 0 1 Y N N 27.987 9.562 0.588 -2.991 2.660 -0.395 C13 9SV 6 9SV C14 C7 C 0 1 N N N 30.796 8.007 -1.368 0.671 1.934 0.094 C14 9SV 7 9SV O1 O1 O 0 1 N N N 31.680 8.365 -2.099 1.698 2.531 0.358 O1 9SV 8 9SV C5 C8 C 0 1 N N N 30.548 6.515 -1.076 0.713 0.512 -0.279 C5 9SV 9 9SV N1 N1 N 0 1 N N N 31.467 5.585 -1.573 1.872 -0.229 -0.058 N1 9SV 10 9SV N N2 N 0 1 N N N 33.210 4.670 -3.586 4.578 -0.781 0.312 N 9SV 11 9SV C C9 C 0 1 N N N 33.872 4.649 -4.893 6.024 -0.565 0.447 C 9SV 12 9SV C9 C10 C 0 1 Y N N 29.921 8.987 -0.740 -0.634 2.632 0.146 C9 9SV 13 9SV C10 C11 C 0 1 Y N N 30.200 10.344 -0.882 -0.760 3.873 0.754 C10 9SV 14 9SV C11 C12 C 0 1 Y N N 29.375 11.288 -0.306 -1.996 4.501 0.785 C11 9SV 15 9SV C12 C13 C 0 1 Y N N 28.269 10.898 0.410 -3.102 3.901 0.216 C12 9SV 16 9SV C8 C14 C 0 1 Y N N 28.807 8.586 0.015 -1.764 2.017 -0.429 C8 9SV 17 9SV C7 C15 C 0 1 N N N 28.497 7.143 0.182 -1.609 0.694 -1.077 C7 9SV 18 9SV O O2 O 0 1 N N N 27.455 6.770 0.759 -2.485 0.255 -1.795 O 9SV 19 9SV H1 H1 H 0 1 N N N 31.379 5.407 -4.305 4.709 -0.869 -1.783 H1 9SV 20 9SV H2 H2 H 0 1 N N N 31.548 3.619 -4.324 4.199 0.705 -1.125 H2 9SV 21 9SV H3 H3 H 0 1 N N N 29.990 4.479 -2.581 2.252 -0.385 -2.122 H3 9SV 22 9SV H4 H4 H 0 1 N N N 31.361 3.516 -1.933 2.558 -1.870 -1.183 H4 9SV 23 9SV H5 H5 H 0 1 N N N 33.412 5.082 -0.927 2.253 -1.535 1.547 H5 9SV 24 9SV H6 H6 H 0 1 N N N 33.067 6.842 -1.014 1.790 0.121 2.017 H6 9SV 25 9SV H7 H7 H 0 1 N N N 34.571 6.065 -2.825 3.936 0.994 1.234 H7 9SV 26 9SV H8 H8 H 0 1 N N N 33.029 6.749 -3.443 4.247 -0.362 2.345 H8 9SV 27 9SV H10 H10 H 0 1 N N N 27.128 9.267 1.173 -3.859 2.195 -0.838 H10 9SV 28 9SV H12 H12 H 0 1 N N N 34.959 4.751 -4.756 6.249 0.492 0.303 H12 9SV 29 9SV H13 H13 H 0 1 N N N 33.654 3.697 -5.399 6.346 -0.873 1.442 H13 9SV 30 9SV H14 H14 H 0 1 N N N 33.500 5.483 -5.506 6.552 -1.154 -0.303 H14 9SV 31 9SV H15 H15 H 0 1 N N N 31.066 10.659 -1.445 0.101 4.347 1.201 H15 9SV 32 9SV H16 H16 H 0 1 N N N 29.600 12.338 -0.418 -2.095 5.467 1.259 H16 9SV 33 9SV H17 H17 H 0 1 N N N 27.616 11.645 0.836 -4.059 4.400 0.247 H17 9SV 34 9SV S1 S1 S 0 1 N Y N ? ? ? -0.314 -1.786 -1.289 S1 9SV 35 9SV C16 C16 C 0 1 Y Y N ? ? ? -1.496 -2.445 -0.161 C16 9SV 36 9SV C15 C21 C 0 1 Y Y N ? ? ? -1.882 -3.778 -0.254 C15 9SV 37 9SV C17 C17 C 0 1 Y Y N ? ? ? -2.808 -4.290 0.632 C17 9SV 38 9SV C18 C18 C 0 1 Y Y N ? ? ? -3.353 -3.479 1.611 C18 9SV 39 9SV C19 C19 C 0 1 Y Y N ? ? ? -2.973 -2.153 1.707 C19 9SV 40 9SV C20 C20 C 0 1 Y Y N ? ? ? -2.042 -1.635 0.828 C20 9SV 41 9SV H9 H9 H 0 1 N Y N ? ? ? -1.457 -4.411 -1.018 H9 9SV 42 9SV H11 H11 H 0 1 N Y N ? ? ? -3.108 -5.325 0.561 H11 9SV 43 9SV H18 H18 H 0 1 N Y N ? ? ? -4.078 -3.883 2.303 H18 9SV 44 9SV H19 H19 H 0 1 N Y N ? ? ? -3.401 -1.523 2.473 H19 9SV 45 9SV H20 H20 H 0 1 N Y N ? ? ? -1.745 -0.599 0.904 H20 9SV 46 # # 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 9SV C N SING N N 1 9SV C1 N SING N N 2 9SV C1 C2 SING N N 3 9SV N C4 SING N N 4 9SV C4 C3 SING N N 5 9SV C2 N1 SING N N 6 9SV O1 C14 DOUB N N 7 9SV N1 C3 SING N N 8 9SV N1 C5 SING N N 9 9SV C14 C5 SING N N 10 9SV C14 C9 SING N N 11 9SV C5 C6 DOUB N N 12 9SV C10 C9 DOUB Y N 13 9SV C10 C11 SING Y N 14 9SV C9 C8 SING Y N 15 9SV C6 C7 SING N N 16 9SV C11 C12 DOUB Y N 17 9SV C8 C7 SING N N 18 9SV C8 C13 DOUB Y N 19 9SV C7 O DOUB N N 20 9SV C12 C13 SING Y N 21 9SV C1 H1 SING N N 22 9SV C1 H2 SING N N 23 9SV C2 H3 SING N N 24 9SV C2 H4 SING N N 25 9SV C3 H5 SING N N 26 9SV C3 H6 SING N N 27 9SV C4 H7 SING N N 28 9SV C4 H8 SING N N 29 9SV C13 H10 SING N N 30 9SV C H12 SING N N 31 9SV C H13 SING N N 32 9SV C H14 SING N N 33 9SV C10 H15 SING N N 34 9SV C11 H16 SING N N 35 9SV C12 H17 SING N N 36 9SV C6 S1 SING N N 37 9SV S1 C16 SING N N 38 9SV C16 C15 SING Y N 39 9SV C15 C17 DOUB Y N 40 9SV C17 C18 SING Y N 41 9SV C18 C19 DOUB Y N 42 9SV C19 C20 SING Y N 43 9SV C20 C16 DOUB Y N 44 9SV C15 H9 SING N N 45 9SV C17 H11 SING N N 46 9SV C18 H18 SING N N 47 9SV C19 H19 SING N N 48 9SV C20 H20 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 9SV SMILES ACDLabs 12.01 "C1N(CCN(C1)C2=C(C(c3ccccc3C2=O)=O)Sc4ccccc4)C" 9SV InChI InChI 1.03 "InChI=1S/C21H20N2O2S/c1-22-11-13-23(14-12-22)18-19(24)16-9-5-6-10-17(16)20(25)21(18)26-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3" 9SV InChIKey InChI 1.03 MJTBKNZEOWNOFN-UHFFFAOYSA-N 9SV SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)C2=C(Sc3ccccc3)C(=O)c4ccccc4C2=O" 9SV SMILES CACTVS 3.385 "CN1CCN(CC1)C2=C(Sc3ccccc3)C(=O)c4ccccc4C2=O" 9SV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)C2=C(C(=O)c3ccccc3C2=O)Sc4ccccc4" 9SV SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)C2=C(C(=O)c3ccccc3C2=O)Sc4ccccc4" # # 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 9SV "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4-methylpiperazin-1-yl)-3-(phenylsulfanyl)naphthalene-1,4-dione" 9SV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(4-methylpiperazin-1-yl)-3-phenylsulfanyl-naphthalene-1,4-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9SV "Create component" 2017-06-07 RCSB 9SV "Other modification" 2017-06-14 RCSB 9SV "Initial release" 2017-06-21 RCSB 9SV "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 9SV _pdbx_chem_comp_synonyms.name "BOUND FORM" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##