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 #