data_NTG # _chem_comp.id NTG _chem_comp.name "5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-28 _chem_comp.pdbx_modified_date 2019-08-02 _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 203.240 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NTG _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 5QQU _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 NTG N1 N1 N 0 1 N N N 22.795 -41.825 21.257 -5.603 0.056 0.299 N1 NTG 1 NTG N3 N2 N 0 1 N N N 26.363 -46.886 18.656 1.046 -0.019 -0.391 N3 NTG 2 NTG C4 C1 C 0 1 Y N N 25.983 -44.487 18.783 -1.041 -1.239 -0.399 C4 NTG 3 NTG C5 C2 C 0 1 Y N N 25.680 -45.802 19.166 -0.339 -0.043 -0.255 C5 NTG 4 NTG C6 C3 C 0 1 Y N N 24.654 -45.980 20.096 -1.040 1.127 0.028 C6 NTG 5 NTG C7 C4 C 0 1 N N N 26.156 -48.246 19.169 1.547 1.280 -0.208 C7 NTG 6 NTG C8 C5 C 0 1 N N N 27.421 -49.083 19.302 3.052 1.358 -0.547 C8 NTG 7 NTG C10 C6 C 0 1 N N N 28.773 -46.940 18.019 2.992 -1.441 -0.164 C10 NTG 8 NTG C1 C7 C 0 1 N N N 23.479 -42.642 20.837 -4.474 0.028 0.180 C1 NTG 9 NTG C11 C8 C 0 1 N N N 27.336 -46.756 17.571 1.680 -1.044 0.462 C11 NTG 10 NTG C2 C9 C 0 1 Y N N 24.264 -43.706 20.240 -3.050 -0.007 0.029 C2 NTG 11 NTG C3 C10 C 0 1 Y N N 25.264 -43.433 19.319 -2.416 -1.217 -0.255 C3 NTG 12 NTG C9 C11 C 0 1 N N N 28.556 -48.370 20.012 3.843 0.730 0.572 C9 NTG 13 NTG N2 N3 N 0 1 Y N N 23.965 -44.963 20.624 -2.348 1.113 0.159 N2 NTG 14 NTG O1 O1 O 0 1 N N N 28.802 -47.088 19.437 4.091 -0.675 0.362 O1 NTG 15 NTG H1 H1 H 0 1 N N N 26.774 -44.298 18.073 -0.524 -2.161 -0.622 H1 NTG 16 NTG H2 H2 H 0 1 N N N 24.405 -46.985 20.403 -0.503 2.057 0.141 H2 NTG 17 NTG H3 H3 H 0 1 N N N 25.692 -48.169 20.163 1.001 1.967 -0.854 H3 NTG 18 NTG H4 H4 H 0 1 N N N 25.472 -48.768 18.484 1.400 1.576 0.831 H4 NTG 19 NTG H5 H5 H 0 1 N N N 27.176 -49.994 19.868 3.244 0.821 -1.475 H5 NTG 20 NTG H6 H6 H 0 1 N N N 27.762 -49.359 18.293 3.346 2.401 -0.660 H6 NTG 21 NTG H7 H7 H 0 1 N N N 29.195 -47.839 17.546 3.172 -2.499 0.030 H7 NTG 22 NTG H8 H8 H 0 1 N N N 29.366 -46.060 17.728 2.933 -1.283 -1.241 H8 NTG 23 NTG H9 H9 H 0 1 N N N 27.235 -45.753 17.131 1.857 -0.633 1.456 H9 NTG 24 NTG H10 H10 H 0 1 N N N 27.110 -47.515 16.808 1.029 -1.915 0.533 H10 NTG 25 NTG H11 H11 H 0 1 N N N 25.478 -42.416 19.025 -2.991 -2.125 -0.360 H11 NTG 26 NTG H12 H12 H 0 1 N N N 28.292 -48.243 21.072 4.799 1.247 0.659 H12 NTG 27 NTG H13 H13 H 0 1 N N N 29.468 -48.980 19.932 3.292 0.853 1.504 H13 NTG 28 # # 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 NTG C11 C10 SING N N 1 NTG C11 N3 SING N N 2 NTG C10 O1 SING N N 3 NTG N3 C5 SING N N 4 NTG N3 C7 SING N N 5 NTG C4 C5 DOUB Y N 6 NTG C4 C3 SING Y N 7 NTG C5 C6 SING Y N 8 NTG C7 C8 SING N N 9 NTG C8 C9 SING N N 10 NTG C3 C2 DOUB Y N 11 NTG O1 C9 SING N N 12 NTG C6 N2 DOUB Y N 13 NTG C2 N2 SING Y N 14 NTG C2 C1 SING N N 15 NTG C1 N1 TRIP N N 16 NTG C4 H1 SING N N 17 NTG C6 H2 SING N N 18 NTG C7 H3 SING N N 19 NTG C7 H4 SING N N 20 NTG C8 H5 SING N N 21 NTG C8 H6 SING N N 22 NTG C10 H7 SING N N 23 NTG C10 H8 SING N N 24 NTG C11 H9 SING N N 25 NTG C11 H10 SING N N 26 NTG C3 H11 SING N N 27 NTG C9 H12 SING N N 28 NTG C9 H13 SING N N 29 # # 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 NTG SMILES ACDLabs 12.01 "N#Cc2ncc(N1CCCOCC1)cc2" NTG InChI InChI 1.03 "InChI=1S/C11H13N3O/c12-8-10-2-3-11(9-13-10)14-4-1-6-15-7-5-14/h2-3,9H,1,4-7H2" NTG InChIKey InChI 1.03 QPJKHSFVBDONPD-UHFFFAOYSA-N NTG SMILES_CANONICAL CACTVS 3.385 "N#Cc1ccc(cn1)N2CCCOCC2" NTG SMILES CACTVS 3.385 "N#Cc1ccc(cn1)N2CCCOCC2" NTG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ncc1N2CCCOCC2)C#N" NTG SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ncc1N2CCCOCC2)C#N" # # 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 NTG "SYSTEMATIC NAME" ACDLabs 12.01 "5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile" NTG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NTG "Create component" 2019-05-28 RCSB NTG "Initial release" 2019-08-07 RCSB ##