data_8XT # _chem_comp.id 8XT _chem_comp.name "~{N}-ethyl-4-[(3~{S})-3-methylmorpholin-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H20 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-22 _chem_comp.pdbx_modified_date 2017-07-14 _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 288.345 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8XT _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 5NHY _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 8XT C1 C1 C 0 1 N N N 4.552 14.116 11.404 6.872 -0.308 0.175 C1 8XT 1 8XT C2 C2 C 0 1 N N N 3.288 14.059 12.268 5.629 -1.179 -0.013 C2 8XT 2 8XT C3 C3 C 0 1 N N N 2.267 12.580 14.006 3.213 -0.889 -0.138 C3 8XT 3 8XT C7 C4 C 0 1 Y N N 1.829 9.035 17.659 -1.513 0.814 -0.242 C7 8XT 4 8XT C8 C5 C 0 1 N N S -0.586 9.165 17.186 -2.515 -1.037 0.814 C8 8XT 5 8XT C9 C6 C 0 1 N N N -0.887 7.976 16.253 -3.166 -0.153 1.880 C9 8XT 6 8XT C10 C7 C 0 1 N N N -1.872 9.547 17.940 -3.404 -2.254 0.547 C10 8XT 7 8XT C11 C8 C 0 1 N N N -1.171 8.317 19.846 -4.542 -1.066 -1.194 C11 8XT 8 8XT C12 C9 C 0 1 N N N 0.164 7.975 19.154 -3.665 0.164 -0.945 C12 8XT 9 8XT C13 C10 C 0 1 Y N N 2.845 8.216 18.186 -2.019 2.103 -0.112 C13 8XT 10 8XT C14 C11 C 0 1 Y N N 4.133 8.316 17.679 -1.146 3.159 0.074 C14 8XT 11 8XT C15 C12 C 0 1 Y N N 3.520 9.921 16.213 0.704 1.772 0.021 C15 8XT 12 8XT N1 N1 N 0 1 N N N 3.323 12.998 13.278 4.432 -0.335 0.010 N1 8XT 13 8XT O1 O1 O 0 1 N N N 1.143 13.070 13.844 3.106 -2.092 -0.292 O1 8XT 14 8XT C4 C13 C 0 1 Y N N 2.461 11.493 14.952 2.013 -0.043 -0.115 C4 8XT 15 8XT C5 C14 C 0 1 Y N N 1.524 10.928 15.808 0.734 -0.482 -0.252 C5 8XT 16 8XT N4 N2 N 0 1 Y N N 3.649 10.831 15.218 2.003 1.331 0.052 N4 8XT 17 8XT C6 C15 C 0 1 Y N N 2.168 9.934 16.629 -0.116 0.643 -0.171 C6 8XT 18 8XT N2 N3 N 0 1 N N N 0.525 8.985 18.144 -2.357 -0.270 -0.430 N2 8XT 19 8XT N3 N4 N 0 1 Y N N 4.495 9.139 16.672 0.157 2.977 0.132 N3 8XT 20 8XT O2 O2 O 0 1 N N N -2.198 8.522 18.885 -4.659 -1.816 0.019 O2 8XT 21 8XT H1 H1 H 0 1 N N N 4.459 14.931 10.671 6.812 0.210 1.133 H1 8XT 22 8XT H2 H2 H 0 1 N N N 5.427 14.298 12.046 7.763 -0.936 0.158 H2 8XT 23 8XT H3 H3 H 0 1 N N N 4.678 13.160 10.875 6.928 0.424 -0.630 H3 8XT 24 8XT H4 H4 H 0 1 N N N 3.172 15.025 12.781 5.690 -1.697 -0.971 H4 8XT 25 8XT H5 H5 H 0 1 N N N 2.423 13.887 11.610 5.573 -1.911 0.792 H5 8XT 26 8XT H6 H6 H 0 1 N N N -0.331 10.018 16.540 -1.538 -1.369 1.163 H6 8XT 27 8XT H7 H7 H 0 1 N N N 0.027 7.695 15.709 -3.212 -0.697 2.824 H7 8XT 28 8XT H8 H8 H 0 1 N N N -1.235 7.120 16.850 -2.574 0.753 2.011 H8 8XT 29 8XT H9 H9 H 0 1 N N N -1.668 8.263 15.534 -4.174 0.114 1.564 H9 8XT 30 8XT H10 H10 H 0 1 N N N -1.716 10.498 18.471 -2.916 -2.911 -0.173 H10 8XT 31 8XT H11 H11 H 0 1 N N N -2.698 9.659 17.222 -3.571 -2.795 1.479 H11 8XT 32 8XT H12 H12 H 0 1 N N N -1.045 9.234 20.441 -5.532 -0.747 -1.520 H12 8XT 33 8XT H13 H13 H 0 1 N N N -1.457 7.487 20.509 -4.087 -1.688 -1.964 H13 8XT 34 8XT H14 H14 H 0 1 N N N 0.071 6.996 18.662 -3.526 0.707 -1.879 H14 8XT 35 8XT H15 H15 H 0 1 N N N 0.958 7.930 19.913 -4.147 0.813 -0.214 H15 8XT 36 8XT H16 H16 H 0 1 N N N 2.624 7.516 18.978 -3.084 2.277 -0.157 H16 8XT 37 8XT H17 H17 H 0 1 N N N 4.897 7.693 18.120 -1.543 4.159 0.174 H17 8XT 38 8XT H18 H18 H 0 1 N N N 4.201 12.547 13.441 4.517 0.624 0.133 H18 8XT 39 8XT H19 H19 H 0 1 N N N 0.478 11.192 15.851 0.423 -1.506 -0.398 H19 8XT 40 8XT H20 H20 H 0 1 N N N 4.505 11.005 14.731 2.786 1.891 0.173 H20 8XT 41 # 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 8XT C1 C2 SING N N 1 8XT C2 N1 SING N N 2 8XT N1 C3 SING N N 3 8XT O1 C3 DOUB N N 4 8XT C3 C4 SING N N 5 8XT C4 N4 SING Y N 6 8XT C4 C5 DOUB Y N 7 8XT N4 C15 SING Y N 8 8XT C5 C6 SING Y N 9 8XT C15 C6 DOUB Y N 10 8XT C15 N3 SING Y N 11 8XT C9 C8 SING N N 12 8XT C6 C7 SING Y N 13 8XT N3 C14 DOUB Y N 14 8XT C8 C10 SING N N 15 8XT C8 N2 SING N N 16 8XT C7 N2 SING N N 17 8XT C7 C13 DOUB Y N 18 8XT C14 C13 SING Y N 19 8XT C10 O2 SING N N 20 8XT N2 C12 SING N N 21 8XT O2 C11 SING N N 22 8XT C12 C11 SING N N 23 8XT C1 H1 SING N N 24 8XT C1 H2 SING N N 25 8XT C1 H3 SING N N 26 8XT C2 H4 SING N N 27 8XT C2 H5 SING N N 28 8XT C8 H6 SING N N 29 8XT C9 H7 SING N N 30 8XT C9 H8 SING N N 31 8XT C9 H9 SING N N 32 8XT C10 H10 SING N N 33 8XT C10 H11 SING N N 34 8XT C11 H12 SING N N 35 8XT C11 H13 SING N N 36 8XT C12 H14 SING N N 37 8XT C12 H15 SING N N 38 8XT C13 H16 SING N N 39 8XT C14 H17 SING N N 40 8XT N1 H18 SING N N 41 8XT C5 H19 SING N N 42 8XT N4 H20 SING N N 43 # 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 8XT InChI InChI 1.03 "InChI=1S/C15H20N4O2/c1-3-16-15(20)12-8-11-13(4-5-17-14(11)18-12)19-6-7-21-9-10(19)2/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,20)(H,17,18)/t10-/m0/s1" 8XT InChIKey InChI 1.03 RPMGXDCRCWWCRY-JTQLQIEISA-N 8XT SMILES_CANONICAL CACTVS 3.385 "CCNC(=O)c1[nH]c2nccc(N3CCOC[C@@H]3C)c2c1" 8XT SMILES CACTVS 3.385 "CCNC(=O)c1[nH]c2nccc(N3CCOC[CH]3C)c2c1" 8XT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCNC(=O)c1cc2c(ccnc2[nH]1)N3CCOC[C@@H]3C" 8XT SMILES "OpenEye OEToolkits" 2.0.6 "CCNC(=O)c1cc2c(ccnc2[nH]1)N3CCOCC3C" # 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 8XT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-ethyl-4-[(3~{S})-3-methylmorpholin-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine-2-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 8XT "Create component" 2017-03-22 EBI 8XT "Initial release" 2017-07-19 RCSB #