data_M7Y # _chem_comp.id M7Y _chem_comp.name "(2E)-3-[2-(3-cyclopentyl-5,5-dimethyl-2-oxoimidazolidin-1-yl)phenyl]-N-hydroxyprop-2-enamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H25 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-27 _chem_comp.pdbx_modified_date 2020-03-27 _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 343.420 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M7Y _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 6ODC _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 M7Y C4 C1 C 0 1 Y N N 121.672 -5.788 -52.809 -0.590 -1.983 0.119 C4 M7Y 1 M7Y C5 C2 C 0 1 Y N N 121.602 -7.215 -52.698 -1.863 -1.396 0.218 C5 M7Y 2 M7Y C6 C3 C 0 1 Y N N 120.325 -7.770 -52.925 -2.976 -2.203 0.477 C6 M7Y 3 M7Y C7 C4 C 0 1 N N N 122.675 -8.197 -52.290 -2.023 0.054 0.053 C7 M7Y 4 M7Y C8 C5 C 0 1 N N N 122.847 -9.412 -52.917 -3.249 0.613 0.149 C8 M7Y 5 M7Y C17 C6 C 0 1 N N N 123.775 -4.857 -53.774 1.049 -0.861 -1.472 C17 M7Y 6 M7Y C21 C7 C 0 1 N N N 125.400 -3.289 -50.730 3.309 0.835 1.074 C21 M7Y 7 M7Y C22 C8 C 0 1 N N N 125.549 -1.795 -51.098 4.731 0.371 0.696 C22 M7Y 8 M7Y C24 C9 C 0 1 N N N 125.839 -2.160 -48.678 4.614 2.733 0.181 C24 M7Y 9 M7Y C1 C10 C 0 1 Y N N 119.230 -7.000 -53.269 -2.818 -3.563 0.631 C1 M7Y 10 M7Y C2 C11 C 0 1 Y N N 119.348 -5.634 -53.392 -1.561 -4.137 0.533 C2 M7Y 11 M7Y C3 C12 C 0 1 Y N N 120.565 -5.044 -53.166 -0.452 -3.355 0.272 C3 M7Y 12 M7Y C9 C13 C 0 1 N N N 123.824 -10.433 -52.504 -3.409 2.057 -0.016 C9 M7Y 13 M7Y N10 N1 N 0 1 N N N 123.901 -11.601 -53.157 -4.632 2.615 0.080 N10 M7Y 14 M7Y O11 O1 O 0 1 N N N 124.831 -12.565 -52.671 -4.786 4.014 -0.079 O11 M7Y 15 M7Y O12 O2 O 0 1 N N N 124.589 -10.343 -51.549 -2.437 2.756 -0.240 O12 M7Y 16 M7Y N13 N2 N 0 1 N N N 122.841 -5.074 -52.653 0.528 -1.192 -0.138 N13 M7Y 17 M7Y C14 C14 C 0 1 N N N 123.307 -4.531 -51.523 1.299 -0.612 0.792 C14 M7Y 18 M7Y N15 N3 N 0 1 N N N 124.504 -3.950 -51.691 2.316 0.099 0.288 N15 M7Y 19 M7Y C16 C15 C 0 1 N N N 124.923 -4.107 -53.088 2.276 0.025 -1.180 C16 M7Y 20 M7Y C18 C16 C 0 1 N N N 123.124 -4.064 -54.928 0.006 -0.085 -2.279 C18 M7Y 21 M7Y C19 C17 C 0 1 N N N 124.320 -6.159 -54.363 1.469 -2.131 -2.215 C19 M7Y 22 M7Y O20 O3 O 0 1 N N N 122.684 -4.593 -50.479 1.093 -0.721 1.985 O20 M7Y 23 M7Y C23 C18 C 0 1 N N N 125.667 -1.051 -49.748 5.200 1.405 -0.358 C23 M7Y 24 M7Y C25 C19 C 0 1 N N N 124.951 -3.288 -49.249 3.234 2.336 0.747 C25 M7Y 25 M7Y H1 H1 H 0 1 N N N 120.198 -8.838 -52.826 -3.958 -1.761 0.555 H1 M7Y 26 M7Y H2 H2 H 0 1 N N N 123.333 -7.936 -51.475 -1.161 0.674 -0.146 H2 M7Y 27 M7Y H3 H3 H 0 1 N N N 122.222 -9.630 -53.770 -4.111 -0.006 0.348 H3 M7Y 28 M7Y H4 H4 H 0 1 N N N 126.394 -3.756 -50.785 3.135 0.675 2.138 H4 M7Y 29 M7Y H5 H5 H 0 1 N N N 126.452 -1.636 -51.705 5.384 0.394 1.569 H5 M7Y 30 M7Y H6 H6 H 0 1 N N N 124.667 -1.446 -51.654 4.705 -0.629 0.264 H6 M7Y 31 M7Y H7 H7 H 0 1 N N N 126.889 -2.479 -48.596 5.248 3.137 0.970 H7 M7Y 32 M7Y H8 H8 H 0 1 N N N 125.479 -1.826 -47.693 4.503 3.457 -0.626 H8 M7Y 33 M7Y H9 H9 H 0 1 N N N 118.275 -7.473 -53.443 -3.678 -4.185 0.831 H9 M7Y 34 M7Y H10 H10 H 0 1 N N N 118.492 -5.034 -53.663 -1.447 -5.204 0.656 H10 M7Y 35 M7Y H11 H11 H 0 1 N N N 120.660 -3.973 -53.270 0.524 -3.811 0.197 H11 M7Y 36 M7Y H12 H12 H 0 1 N N N 123.328 -11.789 -53.955 -5.406 2.059 0.259 H12 M7Y 37 M7Y H13 H13 H 0 1 N N N 125.285 -12.214 -51.914 -5.699 4.321 0.007 H13 M7Y 38 M7Y H14 H14 H 0 1 N N N 125.854 -4.690 -53.148 3.184 -0.439 -1.565 H14 M7Y 39 M7Y H15 H15 H 0 1 N N N 125.075 -3.124 -53.557 2.141 1.018 -1.610 H15 M7Y 40 M7Y H16 H16 H 0 1 N N N 122.719 -3.117 -54.541 0.443 0.236 -3.224 H16 M7Y 41 M7Y H17 H17 H 0 1 N N N 123.880 -3.851 -55.699 -0.853 -0.727 -2.476 H17 M7Y 42 M7Y H18 H18 H 0 1 N N N 122.309 -4.658 -55.367 -0.316 0.788 -1.712 H18 M7Y 43 M7Y H19 H19 H 0 1 N N N 124.793 -6.753 -53.567 2.174 -2.693 -1.604 H19 M7Y 44 M7Y H20 H20 H 0 1 N N N 123.494 -6.734 -54.808 0.590 -2.744 -2.413 H20 M7Y 45 M7Y H21 H21 H 0 1 N N N 125.065 -5.927 -55.139 1.942 -1.860 -3.159 H21 M7Y 46 M7Y H22 H22 H 0 1 N N N 126.540 -0.382 -49.753 6.288 1.451 -0.398 H22 M7Y 47 M7Y H23 H23 H 0 1 N N N 124.757 -0.465 -49.551 4.786 1.170 -1.339 H23 M7Y 48 M7Y H24 H24 H 0 1 N N N 123.881 -3.050 -49.150 2.459 2.518 0.002 H24 M7Y 49 M7Y H25 H25 H 0 1 N N N 125.159 -4.252 -48.762 3.024 2.906 1.652 H25 M7Y 50 # # 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 M7Y C18 C17 SING N N 1 M7Y C19 C17 SING N N 2 M7Y C17 C16 SING N N 3 M7Y C17 N13 SING N N 4 M7Y C2 C1 DOUB Y N 5 M7Y C2 C3 SING Y N 6 M7Y C1 C6 SING Y N 7 M7Y C3 C4 DOUB Y N 8 M7Y N10 O11 SING N N 9 M7Y N10 C9 SING N N 10 M7Y C16 N15 SING N N 11 M7Y C6 C5 DOUB Y N 12 M7Y C8 C9 SING N N 13 M7Y C8 C7 DOUB N E 14 M7Y C4 C5 SING Y N 15 M7Y C4 N13 SING N N 16 M7Y C5 C7 SING N N 17 M7Y N13 C14 SING N N 18 M7Y C9 O12 DOUB N N 19 M7Y N15 C14 SING N N 20 M7Y N15 C21 SING N N 21 M7Y C14 O20 DOUB N N 22 M7Y C22 C21 SING N N 23 M7Y C22 C23 SING N N 24 M7Y C21 C25 SING N N 25 M7Y C23 C24 SING N N 26 M7Y C25 C24 SING N N 27 M7Y C6 H1 SING N N 28 M7Y C7 H2 SING N N 29 M7Y C8 H3 SING N N 30 M7Y C21 H4 SING N N 31 M7Y C22 H5 SING N N 32 M7Y C22 H6 SING N N 33 M7Y C24 H7 SING N N 34 M7Y C24 H8 SING N N 35 M7Y C1 H9 SING N N 36 M7Y C2 H10 SING N N 37 M7Y C3 H11 SING N N 38 M7Y N10 H12 SING N N 39 M7Y O11 H13 SING N N 40 M7Y C16 H14 SING N N 41 M7Y C16 H15 SING N N 42 M7Y C18 H16 SING N N 43 M7Y C18 H17 SING N N 44 M7Y C18 H18 SING N N 45 M7Y C19 H19 SING N N 46 M7Y C19 H20 SING N N 47 M7Y C19 H21 SING N N 48 M7Y C23 H22 SING N N 49 M7Y C23 H23 SING N N 50 M7Y C25 H24 SING N N 51 M7Y C25 H25 SING N N 52 # # 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 M7Y SMILES ACDLabs 12.01 "c1(c([C@H]=CC(=O)NO)cccc1)N3C(CN(C2CCCC2)C3=O)(C)C" M7Y InChI InChI 1.03 "InChI=1S/C19H25N3O3/c1-19(2)13-21(15-8-4-5-9-15)18(24)22(19)16-10-6-3-7-14(16)11-12-17(23)20-25/h3,6-7,10-12,15,25H,4-5,8-9,13H2,1-2H3,(H,20,23)/b12-11+" M7Y InChIKey InChI 1.03 ILHJFGLWWDTUKY-VAWYXSNFSA-N M7Y SMILES_CANONICAL CACTVS 3.385 "CC1(C)CN(C2CCCC2)C(=O)N1c3ccccc3/C=C/C(=O)NO" M7Y SMILES CACTVS 3.385 "CC1(C)CN(C2CCCC2)C(=O)N1c3ccccc3C=CC(=O)NO" M7Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1(CN(C(=O)N1c2ccccc2/C=C/C(=O)NO)C3CCCC3)C" M7Y SMILES "OpenEye OEToolkits" 2.0.7 "CC1(CN(C(=O)N1c2ccccc2C=CC(=O)NO)C3CCCC3)C" # # 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 M7Y "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-3-[2-(3-cyclopentyl-5,5-dimethyl-2-oxoimidazolidin-1-yl)phenyl]-N-hydroxyprop-2-enamide" M7Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(~{E})-3-[2-(3-cyclopentyl-5,5-dimethyl-2-oxidanylidene-imidazolidin-1-yl)phenyl]-~{N}-oxidanyl-prop-2-enamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M7Y "Create component" 2019-03-27 RCSB M7Y "Initial release" 2020-04-01 RCSB ##