data_42W # _chem_comp.id 42W _chem_comp.name "(E)-1-benzyl-5-((1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl)pyridin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1-benzyl-5-[(E)-(1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl]pyridin-2(1H)-one" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-23 _chem_comp.pdbx_modified_date 2020-06-17 _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 325.385 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 42W _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 4XS3 _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 42W C10 C1 C 0 1 N N N -1.950 -33.448 -14.689 1.547 2.899 0.687 C10 42W 1 42W C13 C2 C 0 1 N N N -0.775 -31.344 -15.013 -0.085 1.182 1.026 C13 42W 2 42W C15 C3 C 0 1 N N N 3.437 -29.649 -13.794 -4.295 -0.593 0.266 C15 42W 3 42W C01 C4 C 0 1 N N N 4.313 -31.707 -12.662 -4.205 -0.373 -2.214 C01 42W 4 42W N01 N1 N 0 1 N N N 3.373 -30.968 -13.475 -3.669 -0.215 -0.859 N01 42W 5 42W C02 C5 C 0 1 N N N -4.141 -30.644 -13.596 2.445 -0.080 -1.375 C02 42W 6 42W C03 C6 C 0 1 Y N N -5.812 -30.079 -15.448 3.109 -2.121 -0.088 C03 42W 7 42W C04 C7 C 0 1 Y N N -6.400 -29.170 -16.332 4.043 -2.871 0.602 C04 42W 8 42W C05 C8 C 0 1 Y N N -5.965 -27.802 -16.337 5.330 -2.392 0.763 C05 42W 9 42W C06 C9 C 0 1 Y N N -4.952 -27.357 -15.480 5.683 -1.165 0.234 C06 42W 10 42W C07 C10 C 0 1 Y N N -4.367 -28.271 -14.599 4.749 -0.416 -0.456 C07 42W 11 42W C08 C11 C 0 1 Y N N -4.789 -29.647 -14.582 3.461 -0.894 -0.617 C08 42W 12 42W N02 N2 N 0 1 N N N -3.029 -31.359 -14.109 1.733 0.801 -0.445 N02 42W 13 42W O01 O1 O 0 1 N N N -4.072 -33.349 -13.828 3.233 2.406 -0.758 O01 42W 14 42W C09 C12 C 0 1 N N N -0.793 -32.740 -15.115 0.407 2.483 1.299 C09 42W 15 42W C11 C13 C 0 1 N N N -3.066 -32.727 -14.187 2.213 2.034 -0.202 C11 42W 16 42W C12 C14 C 0 1 N N N -1.893 -30.667 -14.508 0.602 0.366 0.145 C12 42W 17 42W C14 C15 C 0 1 N N N 0.477 -30.542 -15.476 -1.317 0.707 1.667 C14 42W 18 42W O O2 O 0 1 N N N 1.928 -32.641 -13.961 -1.656 0.780 -1.340 O 42W 19 42W S S1 S 0 1 N N N 4.635 -28.559 -13.310 -5.838 -1.331 0.317 S 42W 20 42W N N3 N 0 1 N N N 2.376 -29.344 -14.570 -3.546 -0.320 1.349 N 42W 21 42W C16 C16 C 0 1 N N N 1.643 -30.472 -14.733 -2.355 0.274 0.907 C16 42W 22 42W C C17 C 0 1 N N N 2.271 -31.483 -14.051 -2.474 0.331 -0.557 C 42W 23 42W H1 H1 H 0 1 N N N -1.980 -34.526 -14.747 1.937 3.888 0.877 H1 42W 24 42W H2 H2 H 0 1 N N N 5.115 -31.034 -12.324 -5.186 -0.844 -2.164 H2 42W 25 42W H3 H3 H 0 1 N N N 3.792 -32.124 -11.788 -4.294 0.605 -2.685 H3 42W 26 42W H4 H4 H 0 1 N N N 4.747 -32.525 -13.256 -3.531 -0.998 -2.800 H4 42W 27 42W H5 H5 H 0 1 N N N -3.806 -30.081 -12.712 2.950 0.522 -2.130 H5 42W 28 42W H6 H6 H 0 1 N N N -4.907 -31.374 -13.297 1.733 -0.748 -1.860 H6 42W 29 42W H7 H7 H 0 1 N N N -6.141 -31.108 -15.429 2.105 -2.497 -0.218 H7 42W 30 42W H8 H8 H 0 1 N N N -7.177 -29.495 -17.008 3.768 -3.830 1.015 H8 42W 31 42W H9 H9 H 0 1 N N N -6.429 -27.102 -17.016 6.060 -2.978 1.303 H9 42W 32 42W H10 H10 H 0 1 N N N -4.628 -26.327 -15.499 6.688 -0.791 0.361 H10 42W 33 42W H11 H11 H 0 1 N N N -3.591 -27.941 -13.924 5.024 0.543 -0.869 H11 42W 34 42W H12 H12 H 0 1 N N N 0.060 -33.271 -15.511 -0.116 3.134 1.984 H12 42W 35 42W H13 H13 H 0 1 N N N -1.871 -29.590 -14.428 0.233 -0.626 -0.068 H13 42W 36 42W H14 H14 H 0 1 N N N 0.434 -30.017 -16.419 -1.398 0.701 2.744 H14 42W 37 42W H15 H15 H 0 1 N N N 2.168 -28.445 -14.956 -3.786 -0.501 2.271 H15 42W 38 # # 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 42W C05 C04 DOUB Y N 1 42W C05 C06 SING Y N 2 42W C04 C03 SING Y N 3 42W C06 C07 DOUB Y N 4 42W C14 C13 SING N N 5 42W C14 C16 DOUB N E 6 42W C03 C08 DOUB Y N 7 42W C09 C13 SING N N 8 42W C09 C10 DOUB N N 9 42W C13 C12 DOUB N N 10 42W C16 N SING N N 11 42W C16 C SING N N 12 42W C10 C11 SING N N 13 42W C07 C08 SING Y N 14 42W C08 C02 SING N N 15 42W N C15 SING N N 16 42W C12 N02 SING N N 17 42W C11 N02 SING N N 18 42W C11 O01 DOUB N N 19 42W N02 C02 SING N N 20 42W C O DOUB N N 21 42W C N01 SING N N 22 42W C15 N01 SING N N 23 42W C15 S DOUB N N 24 42W N01 C01 SING N N 25 42W C10 H1 SING N N 26 42W C01 H2 SING N N 27 42W C01 H3 SING N N 28 42W C01 H4 SING N N 29 42W C02 H5 SING N N 30 42W C02 H6 SING N N 31 42W C03 H7 SING N N 32 42W C04 H8 SING N N 33 42W C05 H9 SING N N 34 42W C06 H10 SING N N 35 42W C07 H11 SING N N 36 42W C09 H12 SING N N 37 42W C12 H13 SING N N 38 42W C14 H14 SING N N 39 42W N H15 SING N N 40 # # 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 42W SMILES ACDLabs 12.01 "C=2C(N(Cc1ccccc1)C=C(C=2)\C=C3\NC(N(C)C3=O)=S)=O" 42W InChI InChI 1.03 "InChI=1S/C17H15N3O2S/c1-19-16(22)14(18-17(19)23)9-13-7-8-15(21)20(11-13)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,18,23)/b14-9+" 42W InChIKey InChI 1.03 ORESZEYKAHLKRD-NTEUORMPSA-N 42W SMILES_CANONICAL CACTVS 3.385 "CN1C(=S)N/C(=C/C2=CN(Cc3ccccc3)C(=O)C=C2)C1=O" 42W SMILES CACTVS 3.385 "CN1C(=S)NC(=CC2=CN(Cc3ccccc3)C(=O)C=C2)C1=O" 42W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CN1C(=O)C(=CC2=CN(C(=O)C=C2)Cc3ccccc3)NC1=S" 42W SMILES "OpenEye OEToolkits" 2.0.4 "CN1C(=O)C(=CC2=CN(C(=O)C=C2)Cc3ccccc3)NC1=S" # # 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 42W "SYSTEMATIC NAME" ACDLabs 12.01 "1-benzyl-5-[(E)-(1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl]pyridin-2(1H)-one" 42W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "5-[(1-methyl-5-oxidanylidene-2-sulfanylidene-imidazolidin-4-ylidene)methyl]-1-(phenylmethyl)pyridin-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 42W "Create component" 2015-01-23 RCSB 42W "Modify name" 2016-01-18 RCSB 42W "Initial release" 2016-07-27 RCSB 42W "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 42W _pdbx_chem_comp_synonyms.name "1-benzyl-5-[(E)-(1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl]pyridin-2(1H)-one" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##