data_E0S
# 
_chem_comp.id                                    E0S 
_chem_comp.name                                  "2-amino-5-oxo-7-(propan-2-yl)-N-(1H-tetrazol-5-yl)-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H15 N7 O3" 
_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                        365.346 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E0S 
_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        6BOE 
_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 
E0S C01 C1  C 0 1 N N N -5.126 -28.371 -5.653  -7.355 -1.346 0.807  C01 E0S 1  
E0S C02 C2  C 0 1 N N N -3.821 -28.701 -6.416  -6.310 -1.647 -0.269 C02 E0S 2  
E0S C03 C3  C 0 1 N N N -2.701 -27.792 -5.875  -6.940 -1.481 -1.653 C03 E0S 3  
E0S C04 C4  C 0 1 Y N N -4.011 -28.668 -7.954  -5.152 -0.694 -0.125 C04 E0S 4  
E0S C05 C5  C 0 1 Y N N -5.216 -28.266 -8.559  -5.363 0.673  -0.236 C05 E0S 5  
E0S C06 C6  C 0 1 Y N N -5.428 -28.223 -9.952  -4.317 1.561  -0.105 C06 E0S 6  
E0S C07 C7  C 0 1 Y N N -4.367 -28.610 -10.813 -3.029 1.092  0.139  C07 E0S 7  
E0S C09 C8  C 0 1 Y N N -3.622 -29.094 -13.064 -0.723 1.577  0.195  C09 E0S 8  
E0S C11 C9  C 0 1 Y N N -3.036 -29.670 -15.305 1.505  2.163  -0.067 C11 E0S 9  
E0S C13 C10 C 0 1 Y N N -1.720 -30.136 -14.933 1.928  0.823  0.054  C13 E0S 10 
E0S C14 C11 C 0 1 Y N N -1.460 -30.023 -13.549 0.966  -0.170 0.252  C14 E0S 11 
E0S C15 C12 C 0 1 Y N N -2.363 -29.517 -12.613 -0.370 0.218  0.313  C15 E0S 12 
E0S C16 C13 C 0 1 N N N -2.102 -29.407 -11.177 -1.446 -0.778 0.497  C16 E0S 13 
E0S C18 C14 C 0 1 Y N N -3.170 -29.012 -10.252 -2.821 -0.291 0.246  C18 E0S 14 
E0S C19 C15 C 0 1 Y N N -2.990 -29.044 -8.847  -3.886 -1.180 0.121  C19 E0S 15 
E0S C20 C16 C 0 1 N N N -0.715 -30.685 -15.915 3.358  0.478  -0.023 C20 E0S 16 
E0S C23 C17 C 0 1 Y N N 1.399  -30.902 -14.391 5.088  -1.139 -0.092 C23 E0S 17 
E0S N10 N1  N 0 1 Y N N -3.981 -29.153 -14.396 0.225  2.487  0.006  N10 E0S 18 
E0S N12 N2  N 0 1 N N N -3.426 -29.725 -16.640 2.442  3.152  -0.271 N12 E0S 19 
E0S N22 N3  N 0 1 N N N 0.697  -31.019 -15.636 3.741  -0.814 -0.021 N22 E0S 20 
E0S N24 N4  N 0 1 Y N N 1.518  -29.846 -13.517 6.121  -0.269 -0.163 N24 E0S 21 
E0S N25 N5  N 0 1 Y N N 2.285  -30.269 -12.477 7.276  -1.069 -0.211 N25 E0S 22 
E0S N26 N6  N 0 1 Y N N 2.673  -31.507 -12.611 6.881  -2.296 -0.169 N26 E0S 23 
E0S N27 N7  N 0 1 Y N N 2.142  -31.968 -13.802 5.599  -2.349 -0.099 N27 E0S 24 
E0S O08 O1  O 0 1 N N N -4.601 -28.564 -12.207 -2.010 1.964  0.272  O08 E0S 25 
E0S O17 O2  O 0 1 N N N -0.939 -29.667 -10.726 -1.215 -1.927 0.826  O17 E0S 26 
E0S O21 O3  O 0 1 N N N -1.041 -30.898 -17.105 4.193  1.360  -0.087 O21 E0S 27 
E0S H1  H1  H 0 1 N N N -4.937 -28.408 -4.570  -8.193 -2.036 0.703  H1  E0S 28 
E0S H2  H2  H 0 1 N N N -5.469 -27.363 -5.931  -6.907 -1.465 1.793  H2  E0S 29 
E0S H3  H3  H 0 1 N N N -5.900 -29.107 -5.915  -7.711 -0.322 0.691  H3  E0S 30 
E0S H4  H4  H 0 1 N N N -3.550 -29.734 -6.151  -5.954 -2.671 -0.152 H4  E0S 31 
E0S H5  H5  H 0 1 N N N -2.648 -27.887 -4.780  -6.195 -1.696 -2.419 H5  E0S 32 
E0S H6  H6  H 0 1 N N N -1.739 -28.093 -6.316  -7.777 -2.171 -1.757 H6  E0S 33 
E0S H7  H7  H 0 1 N N N -2.916 -26.747 -6.142  -7.296 -0.457 -1.769 H7  E0S 34 
E0S H8  H8  H 0 1 N N N -6.031 -27.971 -7.915  -6.358 1.045  -0.426 H8  E0S 35 
E0S H9  H9  H 0 1 N N N -6.377 -27.903 -10.356 -4.496 2.622  -0.194 H9  E0S 36 
E0S H10 H10 H 0 1 N N N -0.495 -30.351 -13.190 1.249  -1.208 0.348  H10 E0S 37 
E0S H11 H11 H 0 1 N N N -2.040 -29.367 -8.449  -3.720 -2.244 0.208  H11 E0S 38 
E0S H12 H12 H 0 1 N N N -4.357 -29.371 -16.731 3.387  2.936  -0.251 H12 E0S 39 
E0S H13 H13 H 0 1 N N N -2.803 -29.171 -17.192 2.156  4.065  -0.434 H13 E0S 40 
E0S H14 H14 H 0 1 N N N 1.227  -31.369 -16.408 3.074  -1.517 0.031  H14 E0S 41 
E0S H15 H15 H 0 1 N N N 1.116  -28.937 -13.626 6.075  0.700  -0.178 H15 E0S 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 
E0S O21 C20 DOUB N N 1  
E0S N12 C11 SING N N 2  
E0S C20 N22 SING N N 3  
E0S C20 C13 SING N N 4  
E0S N22 C23 SING N N 5  
E0S C11 C13 DOUB Y N 6  
E0S C11 N10 SING Y N 7  
E0S C13 C14 SING Y N 8  
E0S N10 C09 DOUB Y N 9  
E0S C23 N27 DOUB Y N 10 
E0S C23 N24 SING Y N 11 
E0S N27 N26 SING Y N 12 
E0S C14 C15 DOUB Y N 13 
E0S N24 N25 SING Y N 14 
E0S C09 C15 SING Y N 15 
E0S C09 O08 SING N N 16 
E0S C15 C16 SING N N 17 
E0S N26 N25 DOUB Y N 18 
E0S O08 C07 SING N N 19 
E0S C16 O17 DOUB N N 20 
E0S C16 C18 SING N N 21 
E0S C07 C18 DOUB Y N 22 
E0S C07 C06 SING Y N 23 
E0S C18 C19 SING Y N 24 
E0S C06 C05 DOUB Y N 25 
E0S C19 C04 DOUB Y N 26 
E0S C05 C04 SING Y N 27 
E0S C04 C02 SING N N 28 
E0S C02 C03 SING N N 29 
E0S C02 C01 SING N N 30 
E0S C01 H1  SING N N 31 
E0S C01 H2  SING N N 32 
E0S C01 H3  SING N N 33 
E0S C02 H4  SING N N 34 
E0S C03 H5  SING N N 35 
E0S C03 H6  SING N N 36 
E0S C03 H7  SING N N 37 
E0S C05 H8  SING N N 38 
E0S C06 H9  SING N N 39 
E0S C14 H10 SING N N 40 
E0S C19 H11 SING N N 41 
E0S N12 H12 SING N N 42 
E0S N12 H13 SING N N 43 
E0S N22 H14 SING N N 44 
E0S N24 H15 SING N N 45 
# 
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 
E0S SMILES           ACDLabs              12.01 "CC(C)c4ccc1c(C(c2c(O1)nc(c(c2)C(Nc3nnnn3)=O)N)=O)c4"                                                                                                  
E0S InChI            InChI                1.03  "InChI=1S/C17H15N7O3/c1-7(2)8-3-4-12-9(5-8)13(25)10-6-11(14(18)19-16(10)27-12)15(26)20-17-21-23-24-22-17/h3-7H,1-2H3,(H2,18,19)(H2,20,21,22,23,24,26)" 
E0S InChIKey         InChI                1.03  JDIHMNISRGRMDY-UHFFFAOYSA-N                                                                                                                            
E0S SMILES_CANONICAL CACTVS               3.385 "CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C(=O)Nc4[nH]nnn4"                                                                                                   
E0S SMILES           CACTVS               3.385 "CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C(=O)Nc4[nH]nnn4"                                                                                                   
E0S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)c1ccc2c(c1)C(=O)c3cc(c(nc3O2)N)C(=O)Nc4[nH]nnn4"                                                                                                 
E0S SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C)c1ccc2c(c1)C(=O)c3cc(c(nc3O2)N)C(=O)Nc4[nH]nnn4"                                                                                                 
# 
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 
E0S "SYSTEMATIC NAME" ACDLabs              12.01 "2-amino-5-oxo-7-(propan-2-yl)-N-(1H-tetrazol-5-yl)-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxamide"              
E0S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-azanyl-5-oxidanylidene-7-propan-2-yl-~{N}-(1~{H}-1,2,3,4-tetrazol-5-yl)chromeno[2,3-b]pyridine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
E0S "Create component" 2017-11-20 RCSB 
E0S "Initial release"  2018-09-26 RCSB 
# 
