data_4RM # _chem_comp.id 4RM _chem_comp.name "(2Z,5Z)-2-[(4-ethylphenyl)imino]-3-(2-methoxyethyl)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H21 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-15 _chem_comp.pdbx_modified_date 2016-07-15 _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 367.465 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4RM _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 4ZTQ _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 4RM O01 O1 O 0 1 N N N 4.313 -28.257 -2.856 -2.507 -3.100 0.646 O01 4RM 1 4RM C02 C1 C 0 1 N N N 4.714 -27.976 -3.972 -1.729 -2.172 0.535 C02 4RM 2 4RM N03 N1 N 0 1 N N N 5.965 -27.000 -4.291 -0.422 -2.321 0.678 N03 4RM 3 4RM C04 C2 C 0 1 N N N 6.745 -26.344 -3.311 0.150 -3.635 0.981 C04 4RM 4 4RM C05 C3 C 0 1 N N N 5.912 -25.143 -2.774 0.472 -4.364 -0.325 C05 4RM 5 4RM O06 O2 O 0 1 N N N 6.090 -24.015 -3.663 1.498 -3.657 -1.025 O06 4RM 6 4RM C07 C4 C 0 1 N N N 7.260 -23.208 -3.352 1.875 -4.258 -2.266 C07 4RM 7 4RM C08 C5 C 0 1 N N N 6.126 -26.916 -5.807 0.384 -1.225 0.537 C08 4RM 8 4RM S09 S1 S 0 1 N N N 4.986 -27.849 -6.505 -0.676 0.148 0.179 S09 4RM 9 4RM C10 C6 C 0 1 N N N 4.122 -28.493 -5.309 -2.172 -0.804 0.226 C10 4RM 10 4RM C11 C7 C 0 1 N N N 3.048 -29.331 -5.306 -3.440 -0.368 0.028 C11 4RM 11 4RM C12 C8 C 0 1 Y N N 2.437 -30.141 -6.442 -3.711 1.072 -0.100 C12 4RM 12 4RM C13 C9 C 0 1 Y N N 1.678 -31.298 -6.138 -4.905 1.534 -0.675 C13 4RM 13 4RM C14 C10 C 0 1 Y N N 1.111 -32.043 -7.164 -5.116 2.893 -0.774 C14 4RM 14 4RM N15 N2 N 0 1 Y N N 1.270 -31.680 -8.422 -4.216 3.753 -0.336 N15 4RM 15 4RM C16 C11 C 0 1 Y N N 1.966 -30.602 -8.769 -3.081 3.363 0.211 C16 4RM 16 4RM C17 C12 C 0 1 Y N N 2.557 -29.798 -7.795 -2.786 2.024 0.356 C17 4RM 17 4RM N18 N3 N 0 1 N N N 7.067 -26.193 -6.396 1.693 -1.196 0.646 N18 4RM 18 4RM C19 C13 C 0 1 Y N N 7.221 -26.105 -7.830 2.368 -0.018 0.478 C19 4RM 19 4RM C20 C14 C 0 1 Y N N 6.366 -25.292 -8.571 3.380 0.344 1.370 C20 4RM 20 4RM C21 C15 C 0 1 Y N N 6.550 -25.202 -9.968 4.057 1.533 1.193 C21 4RM 21 4RM C22 C16 C 0 1 Y N N 7.595 -25.926 -10.597 3.735 2.366 0.137 C22 4RM 22 4RM C23 C17 C 0 1 N N N 7.813 -25.850 -12.144 4.479 3.664 -0.049 C23 4RM 23 4RM C24 C18 C 0 1 N N N 7.892 -24.396 -12.660 5.700 3.428 -0.939 C24 4RM 24 4RM C25 C19 C 0 1 Y N N 8.442 -26.721 -9.845 2.733 2.014 -0.751 C25 4RM 25 4RM C26 C20 C 0 1 Y N N 8.264 -26.809 -8.453 2.052 0.825 -0.590 C26 4RM 26 4RM H1 H1 H 0 1 N N N 6.976 -27.038 -2.489 1.064 -3.508 1.561 H1 4RM 27 4RM H2 H2 H 0 1 N N N 7.682 -25.981 -3.759 -0.567 -4.220 1.556 H2 4RM 28 4RM H3 H3 H 0 1 N N N 6.258 -24.876 -1.764 0.815 -5.374 -0.102 H3 4RM 29 4RM H4 H4 H 0 1 N N N 4.848 -25.419 -2.736 -0.423 -4.412 -0.945 H4 4RM 30 4RM H5 H5 H 0 1 N N N 7.331 -22.373 -4.065 2.247 -5.266 -2.083 H5 4RM 31 4RM H6 H6 H 0 1 N N N 7.170 -22.810 -2.330 1.009 -4.304 -2.926 H6 4RM 32 4RM H7 H7 H 0 1 N N N 8.164 -23.830 -3.425 2.658 -3.661 -2.735 H7 4RM 33 4RM H8 H8 H 0 1 N N N 2.554 -29.437 -4.352 -4.252 -1.078 -0.036 H8 4RM 34 4RM H10 H10 H 0 1 N N N 1.541 -31.600 -5.110 -5.646 0.836 -1.036 H10 4RM 35 4RM H11 H11 H 0 1 N N N 0.535 -32.926 -6.930 -6.031 3.258 -1.215 H11 4RM 36 4RM H12 H12 H 0 1 N N N 2.075 -30.347 -9.813 -2.373 4.103 0.555 H12 4RM 37 4RM H13 H13 H 0 1 N N N 3.106 -28.913 -8.083 -1.855 1.712 0.805 H13 4RM 38 4RM H14 H14 H 0 1 N N N 5.575 -24.740 -8.085 3.632 -0.305 2.195 H14 4RM 39 4RM H15 H15 H 0 1 N N N 5.894 -24.580 -10.559 4.840 1.815 1.882 H15 4RM 40 4RM H16 H16 H 0 1 N N N 6.974 -26.356 -12.644 3.822 4.395 -0.520 H16 4RM 41 4RM H17 H17 H 0 1 N N N 8.753 -26.364 -12.393 4.803 4.039 0.922 H17 4RM 42 4RM H18 H18 H 0 1 N N N 8.045 -24.401 -13.749 6.238 4.367 -1.074 H18 4RM 43 4RM H19 H19 H 0 1 N N N 6.954 -23.872 -12.424 6.358 2.697 -0.469 H19 4RM 44 4RM H20 H20 H 0 1 N N N 8.733 -23.880 -12.174 5.376 3.053 -1.910 H20 4RM 45 4RM H21 H21 H 0 1 N N N 9.237 -27.272 -10.326 2.487 2.669 -1.573 H21 4RM 46 4RM H22 H22 H 0 1 N N N 8.931 -27.419 -7.862 1.271 0.551 -1.283 H22 4RM 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 4RM C24 C23 SING N N 1 4RM C23 C22 SING N N 2 4RM C22 C21 DOUB Y N 3 4RM C22 C25 SING Y N 4 4RM C21 C20 SING Y N 5 4RM C25 C26 DOUB Y N 6 4RM C16 N15 DOUB Y N 7 4RM C16 C17 SING Y N 8 4RM C20 C19 DOUB Y N 9 4RM C26 C19 SING Y N 10 4RM N15 C14 SING Y N 11 4RM C19 N18 SING N N 12 4RM C17 C12 DOUB Y N 13 4RM C14 C13 DOUB Y N 14 4RM S09 C08 SING N N 15 4RM S09 C10 SING N N 16 4RM C12 C13 SING Y N 17 4RM C12 C11 SING N N 18 4RM N18 C08 DOUB N N 19 4RM C08 N03 SING N N 20 4RM C10 C11 DOUB N Z 21 4RM C10 C02 SING N N 22 4RM N03 C02 SING N N 23 4RM N03 C04 SING N N 24 4RM C02 O01 DOUB N N 25 4RM O06 C07 SING N N 26 4RM O06 C05 SING N N 27 4RM C04 C05 SING N N 28 4RM C04 H1 SING N N 29 4RM C04 H2 SING N N 30 4RM C05 H3 SING N N 31 4RM C05 H4 SING N N 32 4RM C07 H5 SING N N 33 4RM C07 H6 SING N N 34 4RM C07 H7 SING N N 35 4RM C11 H8 SING N N 36 4RM C13 H10 SING N N 37 4RM C14 H11 SING N N 38 4RM C16 H12 SING N N 39 4RM C17 H13 SING N N 40 4RM C20 H14 SING N N 41 4RM C21 H15 SING N N 42 4RM C23 H16 SING N N 43 4RM C23 H17 SING N N 44 4RM C24 H18 SING N N 45 4RM C24 H19 SING N N 46 4RM C24 H20 SING N N 47 4RM C25 H21 SING N N 48 4RM C26 H22 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 4RM SMILES ACDLabs 12.01 "O=C1N(CCOC)/C(SC1=[C@H]c2ccncc2)=N/c3ccc(cc3)CC" 4RM InChI InChI 1.03 "InChI=1S/C20H21N3O2S/c1-3-15-4-6-17(7-5-15)22-20-23(12-13-25-2)19(24)18(26-20)14-16-8-10-21-11-9-16/h4-11,14H,3,12-13H2,1-2H3/b18-14-,22-20-" 4RM InChIKey InChI 1.03 NNYRUSJDMFVRJF-JHRGVAJVSA-N 4RM SMILES_CANONICAL CACTVS 3.385 "CCc1ccc(cc1)N=C2SC(=C\c3ccncc3)/C(=O)N2CCOC" 4RM SMILES CACTVS 3.385 "CCc1ccc(cc1)N=C2SC(=Cc3ccncc3)C(=O)N2CCOC" 4RM SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCc1ccc(cc1)/N=C\2/N(C(=O)/C(=C/c3ccncc3)/S2)CCOC" 4RM SMILES "OpenEye OEToolkits" 1.9.2 "CCc1ccc(cc1)N=C2N(C(=O)C(=Cc3ccncc3)S2)CCOC" # 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 4RM "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z,5Z)-2-[(4-ethylphenyl)imino]-3-(2-methoxyethyl)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one" 4RM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2Z,5Z)-2-(4-ethylphenyl)imino-3-(2-methoxyethyl)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-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 4RM "Create component" 2015-05-15 EBI 4RM "Initial release" 2016-07-20 RCSB #