data_E0P # _chem_comp.id E0P _chem_comp.name "ethyl 2-amino-5-oxo-7-(propan-2-yl)-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-20 _chem_comp.pdbx_modified_date 2018-09-21 _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 326.347 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E0P _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 6BOD _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 E0P C01 C1 C 0 1 N N N -25.119 -18.193 -3.136 -5.989 3.220 0.245 C01 E0P 1 E0P C02 C2 C 0 1 N N N -26.201 -17.134 -2.948 -5.875 1.695 0.216 C02 E0P 2 E0P C04 C3 C 0 1 N N N -26.375 -14.826 -2.226 -4.202 -0.004 0.085 C04 E0P 3 E0P C06 C4 C 0 1 Y N N -26.506 -13.885 -1.047 -2.807 -0.463 -0.009 C06 E0P 4 E0P C07 C5 C 0 1 Y N N -26.384 -14.301 0.278 -1.767 0.453 -0.186 C07 E0P 5 E0P C08 C6 C 0 1 Y N N -26.493 -13.465 1.390 -0.468 -0.042 -0.272 C08 E0P 6 E0P C09 C7 C 0 1 N N N -26.391 -13.855 2.830 0.683 0.865 -0.447 C09 E0P 7 E0P C11 C8 C 0 1 Y N N -26.383 -12.823 3.927 2.017 0.261 -0.231 C11 E0P 8 E0P C12 C9 C 0 1 Y N N -26.159 -13.106 5.279 3.154 1.056 -0.104 C12 E0P 9 E0P C13 C10 C 0 1 Y N N -26.152 -12.159 6.314 4.380 0.461 0.103 C13 E0P 10 E0P C14 C11 C 0 1 N N N -25.898 -12.538 7.795 5.616 1.313 0.241 C14 E0P 11 E0P C15 C12 C 0 1 N N N -26.394 -11.500 8.808 6.254 1.067 1.609 C15 E0P 12 E0P C16 C13 C 0 1 N N N -24.420 -12.858 8.088 6.613 0.947 -0.861 C16 E0P 13 E0P C17 C14 C 0 1 Y N N -26.413 -10.857 5.879 4.478 -0.919 0.184 C17 E0P 14 E0P C18 C15 C 0 1 Y N N -26.650 -10.523 4.538 3.359 -1.715 0.058 C18 E0P 15 E0P C19 C16 C 0 1 Y N N -26.642 -11.501 3.511 2.111 -1.137 -0.154 C19 E0P 16 E0P C21 C17 C 0 1 Y N N -26.752 -12.098 1.145 -0.228 -1.428 -0.188 C21 E0P 17 E0P C23 C18 C 0 1 Y N N -26.763 -12.486 -1.233 -2.494 -1.835 0.082 C23 E0P 18 E0P N22 N1 N 0 1 Y N N -26.884 -11.612 -0.132 -1.247 -2.262 -0.014 N22 E0P 19 E0P N24 N2 N 0 1 N N N -26.896 -11.986 -2.483 -3.508 -2.749 0.270 N24 E0P 20 E0P O03 O1 O 0 1 N N N -25.779 -16.057 -2.106 -4.477 1.315 0.122 O03 E0P 21 E0P O05 O2 O 0 1 N N N -26.804 -14.502 -3.316 -5.107 -0.815 0.131 O05 E0P 22 E0P O10 O3 O 0 1 N N N -26.304 -15.029 3.087 0.544 2.035 -0.752 O10 E0P 23 E0P O20 O4 O 0 1 N N N -26.888 -11.174 2.182 1.021 -1.918 -0.289 O20 E0P 24 E0P H1 H1 H 0 1 N N N -25.498 -18.993 -3.789 -5.560 3.634 -0.668 H1 E0P 25 E0P H2 H2 H 0 1 N N N -24.232 -17.733 -3.596 -7.038 3.505 0.316 H2 E0P 26 E0P H3 H3 H 0 1 N N N -24.847 -18.617 -2.158 -5.448 3.608 1.109 H3 E0P 27 E0P H4 H4 H 0 1 N N N -26.469 -16.726 -3.934 -6.304 1.281 1.129 H4 E0P 28 E0P H5 H5 H 0 1 N N N -27.084 -17.609 -2.496 -6.416 1.307 -0.647 H5 E0P 29 E0P H6 H6 H 0 1 N N N -26.191 -15.348 0.457 -1.964 1.513 -0.255 H6 E0P 30 E0P H7 H7 H 0 1 N N N -25.977 -14.136 5.547 3.075 2.132 -0.167 H7 E0P 31 E0P H8 H8 H 0 1 N N N -26.465 -13.462 7.984 5.344 2.365 0.150 H8 E0P 32 E0P H9 H9 H 0 1 N N N -26.174 -11.848 9.828 7.148 1.683 1.709 H9 E0P 33 E0P H10 H10 H 0 1 N N N -25.884 -10.542 8.630 5.544 1.327 2.394 H10 E0P 34 E0P H11 H11 H 0 1 N N N -27.480 -11.365 8.693 6.526 0.015 1.699 H11 E0P 35 E0P H12 H12 H 0 1 N N N -24.304 -13.118 9.150 6.157 1.123 -1.836 H12 E0P 36 E0P H13 H13 H 0 1 N N N -24.098 -13.706 7.466 7.506 1.563 -0.761 H13 E0P 37 E0P H14 H14 H 0 1 N N N -23.802 -11.978 7.857 6.884 -0.105 -0.771 H14 E0P 38 E0P H15 H15 H 0 1 N N N -26.433 -10.066 6.614 5.442 -1.377 0.348 H15 E0P 39 E0P H16 H16 H 0 1 N N N -26.844 -9.492 4.280 3.451 -2.789 0.123 H16 E0P 40 E0P H17 H17 H 0 1 N N N -27.072 -11.003 -2.432 -4.433 -2.456 0.259 H17 E0P 41 E0P H18 H18 H 0 1 N N N -26.054 -12.147 -2.998 -3.297 -3.685 0.413 H18 E0P 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 E0P O05 C04 DOUB N N 1 E0P C01 C02 SING N N 2 E0P C02 O03 SING N N 3 E0P N24 C23 SING N N 4 E0P C04 O03 SING N N 5 E0P C04 C06 SING N N 6 E0P C23 C06 DOUB Y N 7 E0P C23 N22 SING Y N 8 E0P C06 C07 SING Y N 9 E0P N22 C21 DOUB Y N 10 E0P C07 C08 DOUB Y N 11 E0P C21 C08 SING Y N 12 E0P C21 O20 SING N N 13 E0P C08 C09 SING N N 14 E0P O20 C19 SING N N 15 E0P C09 O10 DOUB N N 16 E0P C09 C11 SING N N 17 E0P C19 C11 DOUB Y N 18 E0P C19 C18 SING Y N 19 E0P C11 C12 SING Y N 20 E0P C18 C17 DOUB Y N 21 E0P C12 C13 DOUB Y N 22 E0P C17 C13 SING Y N 23 E0P C13 C14 SING N N 24 E0P C14 C16 SING N N 25 E0P C14 C15 SING N N 26 E0P C01 H1 SING N N 27 E0P C01 H2 SING N N 28 E0P C01 H3 SING N N 29 E0P C02 H4 SING N N 30 E0P C02 H5 SING N N 31 E0P C07 H6 SING N N 32 E0P C12 H7 SING N N 33 E0P C14 H8 SING N N 34 E0P C15 H9 SING N N 35 E0P C15 H10 SING N N 36 E0P C15 H11 SING N N 37 E0P C16 H12 SING N N 38 E0P C16 H13 SING N N 39 E0P C16 H14 SING N N 40 E0P C17 H15 SING N N 41 E0P C18 H16 SING N N 42 E0P N24 H17 SING N N 43 E0P N24 H18 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 E0P SMILES ACDLabs 12.01 "CCOC(c3cc2C(=O)c1cc(C(C)C)ccc1Oc2nc3N)=O" E0P InChI InChI 1.03 "InChI=1S/C18H18N2O4/c1-4-23-18(22)13-8-12-15(21)11-7-10(9(2)3)5-6-14(11)24-17(12)20-16(13)19/h5-9H,4H2,1-3H3,(H2,19,20)" E0P InChIKey InChI 1.03 PFDJAEKKGJFCNL-UHFFFAOYSA-N E0P SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)c1cc2C(=O)c3cc(ccc3Oc2nc1N)C(C)C" E0P SMILES CACTVS 3.385 "CCOC(=O)c1cc2C(=O)c3cc(ccc3Oc2nc1N)C(C)C" E0P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)c1cc2c(nc1N)Oc3ccc(cc3C2=O)C(C)C" E0P SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)c1cc2c(nc1N)Oc3ccc(cc3C2=O)C(C)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 E0P "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl 2-amino-5-oxo-7-(propan-2-yl)-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylate" E0P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "ethyl 2-azanyl-5-oxidanylidene-7-propan-2-yl-chromeno[2,3-b]pyridine-3-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 E0P "Create component" 2017-11-20 RCSB E0P "Initial release" 2018-09-26 RCSB #