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 
# 
