data_OWN # _chem_comp.id OWN _chem_comp.name "methyl 4-(cyclopropylmethyl)-1-prop-2-enoyl-2,3-dihydroquinoxaline-6-carboxylate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-06 _chem_comp.pdbx_modified_date 2020-07-17 _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 300.352 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OWN _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 6YL1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 OWN N1 N1 N 0 1 N N N -3.090 -4.681 -25.341 2.026 0.947 0.249 N1 OWN 1 OWN C2 C1 C 0 1 Y N N 0.532 -4.814 -27.467 -2.139 0.740 0.085 C2 OWN 2 OWN O2 O1 O 0 1 N N N -5.279 -4.180 -25.191 2.051 3.011 -0.571 O2 OWN 3 OWN C4 C2 C 0 1 Y N N -1.057 -5.841 -26.004 -0.010 -0.367 0.328 C4 OWN 4 OWN C5 C3 C 0 1 N N N -0.552 -8.033 -25.010 0.013 -2.691 -0.087 C5 OWN 5 OWN C6 C4 C 0 1 N N N -1.257 -9.119 -24.207 0.770 -3.980 0.238 C6 OWN 6 OWN C7 C5 C 0 1 N N N -0.319 -10.304 -24.002 0.132 -5.302 -0.193 C7 OWN 7 OWN C8 C6 C 0 1 N N N -0.531 -9.299 -22.880 1.360 -4.768 -0.934 C8 OWN 8 OWN C C7 C 0 1 N N N 1.819 -4.888 -28.226 -3.611 0.675 0.023 C OWN 9 OWN C1 C8 C 0 1 N N N 3.702 -6.259 -29.069 -5.773 1.661 -0.206 C1 OWN 10 OWN C10 C9 C 0 1 N N N -2.946 -5.328 -24.048 2.764 -0.247 0.693 C10 OWN 11 OWN C11 C10 C 0 1 N N N -4.279 -4.315 -25.857 2.672 2.075 -0.105 C11 OWN 12 OWN C12 C11 C 0 1 N N N -4.459 -4.087 -27.342 4.128 2.175 0.075 C12 OWN 13 OWN C13 C12 C 0 1 N N N -4.927 -2.662 -27.560 4.777 3.257 -0.346 C13 OWN 14 OWN C14 C13 C 0 1 Y N N -1.890 -4.625 -26.072 0.628 0.867 0.200 C14 OWN 15 OWN C15 C14 C 0 1 Y N N -1.441 -3.553 -26.848 -0.113 2.028 0.019 C15 OWN 16 OWN C16 C15 C 0 1 Y N N -0.238 -3.657 -27.528 -1.488 1.971 -0.038 C16 OWN 17 OWN C3 C16 C 0 1 Y N N 0.136 -5.901 -26.692 -1.395 -0.427 0.269 C3 OWN 18 OWN C9 C17 C 0 1 N N N -2.725 -6.795 -24.440 2.086 -1.466 0.053 C9 OWN 19 OWN N N2 N 0 1 N N N -1.466 -6.901 -25.181 0.702 -1.549 0.529 N OWN 20 OWN O O2 O 0 1 N N N 2.254 -3.917 -28.839 -4.176 -0.395 0.131 O OWN 21 OWN O1 O3 O 0 1 N N N 2.548 -6.143 -28.255 -4.328 1.801 -0.154 O1 OWN 22 OWN H1 H1 H 0 1 N N N -0.266 -8.429 -25.996 -0.023 -2.553 -1.168 H1 OWN 23 OWN H2 H2 H 0 1 N N N 0.349 -7.702 -24.472 -1.002 -2.757 0.305 H2 OWN 24 OWN H3 H3 H 0 1 N N N -2.345 -9.264 -24.283 1.331 -3.973 1.173 H3 OWN 25 OWN H4 H4 H 0 1 N N N -0.729 -11.321 -23.914 0.273 -6.165 0.458 H4 OWN 26 OWN H5 H5 H 0 1 N N N 0.644 -10.341 -24.532 -0.827 -5.253 -0.709 H5 OWN 27 OWN H6 H6 H 0 1 N N N 0.279 -8.610 -22.599 1.208 -4.367 -1.936 H6 OWN 28 OWN H7 H7 H 0 1 N N N -1.094 -9.590 -21.981 2.309 -5.279 -0.770 H7 OWN 29 OWN H8 H8 H 0 1 N N N 4.123 -7.270 -28.968 -6.130 1.230 0.729 H8 OWN 30 OWN H9 H9 H 0 1 N N N 3.429 -6.079 -30.119 -6.228 2.641 -0.352 H9 OWN 31 OWN H10 H10 H 0 1 N N N 4.450 -5.517 -28.752 -6.045 1.008 -1.035 H10 OWN 32 OWN H11 H11 H 0 1 N N N -2.082 -4.928 -23.496 3.802 -0.185 0.365 H11 OWN 33 OWN H12 H12 H 0 1 N N N -3.855 -5.211 -23.440 2.723 -0.326 1.780 H12 OWN 34 OWN H13 H13 H 0 1 N N N -4.283 -4.818 -28.117 4.671 1.370 0.547 H13 OWN 35 OWN H15 H15 H 0 1 N N N -5.114 -2.302 -28.561 5.847 3.331 -0.215 H15 OWN 36 OWN H16 H16 H 0 1 N N N -5.074 -2.006 -26.714 4.235 4.063 -0.819 H16 OWN 37 OWN H18 H18 H 0 1 N N N -2.028 -2.649 -26.917 0.391 2.979 -0.076 H18 OWN 38 OWN H19 H19 H 0 1 N N N 0.109 -2.822 -28.118 -2.062 2.875 -0.179 H19 OWN 39 OWN H20 H20 H 0 1 N N N 0.757 -6.782 -26.631 -1.898 -1.378 0.364 H20 OWN 40 OWN H21 H21 H 0 1 N N N -3.557 -7.138 -25.073 2.093 -1.360 -1.031 H21 OWN 41 OWN H22 H22 H 0 1 N N N -2.674 -7.416 -23.534 2.624 -2.372 0.334 H22 OWN 42 # # 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 OWN C1 O1 SING N N 1 OWN O C DOUB N N 2 OWN O1 C SING N N 3 OWN C C2 SING N N 4 OWN C13 C12 DOUB N N 5 OWN C16 C2 DOUB Y N 6 OWN C16 C15 SING Y N 7 OWN C2 C3 SING Y N 8 OWN C12 C11 SING N N 9 OWN C15 C14 DOUB Y N 10 OWN C3 C4 DOUB Y N 11 OWN C14 C4 SING Y N 12 OWN C14 N1 SING N N 13 OWN C4 N SING N N 14 OWN C11 N1 SING N N 15 OWN C11 O2 DOUB N N 16 OWN N1 C10 SING N N 17 OWN N C5 SING N N 18 OWN N C9 SING N N 19 OWN C5 C6 SING N N 20 OWN C9 C10 SING N N 21 OWN C6 C7 SING N N 22 OWN C6 C8 SING N N 23 OWN C7 C8 SING N N 24 OWN C5 H1 SING N N 25 OWN C5 H2 SING N N 26 OWN C6 H3 SING N N 27 OWN C7 H4 SING N N 28 OWN C7 H5 SING N N 29 OWN C8 H6 SING N N 30 OWN C8 H7 SING N N 31 OWN C1 H8 SING N N 32 OWN C1 H9 SING N N 33 OWN C1 H10 SING N N 34 OWN C10 H11 SING N N 35 OWN C10 H12 SING N N 36 OWN C12 H13 SING N N 37 OWN C13 H15 SING N N 38 OWN C13 H16 SING N N 39 OWN C15 H18 SING N N 40 OWN C16 H19 SING N N 41 OWN C3 H20 SING N N 42 OWN C9 H21 SING N N 43 OWN C9 H22 SING N N 44 # # 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 OWN InChI InChI 1.03 "InChI=1S/C17H20N2O3/c1-3-16(20)19-9-8-18(11-12-4-5-12)15-10-13(17(21)22-2)6-7-14(15)19/h3,6-7,10,12H,1,4-5,8-9,11H2,2H3" OWN InChIKey InChI 1.03 WUQPUFRQBUEDIV-UHFFFAOYSA-N OWN SMILES_CANONICAL CACTVS 3.385 "COC(=O)c1ccc2N(CCN(CC3CC3)c2c1)C(=O)C=C" OWN SMILES CACTVS 3.385 "COC(=O)c1ccc2N(CCN(CC3CC3)c2c1)C(=O)C=C" OWN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)c1ccc2c(c1)N(CCN2C(=O)C=C)CC3CC3" OWN SMILES "OpenEye OEToolkits" 2.0.7 "COC(=O)c1ccc2c(c1)N(CCN2C(=O)C=C)CC3CC3" # _pdbx_chem_comp_identifier.comp_id OWN _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "methyl 4-(cyclopropylmethyl)-1-prop-2-enoyl-2,3-dihydroquinoxaline-6-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OWN "Create component" 2020-04-06 PDBE OWN "Initial release" 2020-07-22 RCSB ##