data_SV4 # _chem_comp.id SV4 _chem_comp.name "1-(3-methylpyridin-2-yl)-1,4-diazepane" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H17 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-11 _chem_comp.pdbx_modified_date 2020-07-17 _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 191.273 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SV4 _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 5RA2 _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 SV4 N1 N1 N 0 1 N N N 49.165 117.673 31.634 -0.454 -0.046 0.013 N1 SV4 1 SV4 C4 C1 C 0 1 Y N N 52.203 116.037 30.585 2.817 -1.440 -0.318 C4 SV4 2 SV4 C5 C2 C 0 1 Y N N 50.531 117.226 31.596 0.932 -0.141 -0.017 C5 SV4 3 SV4 C6 C3 C 0 1 N N N 48.777 118.623 30.590 -1.023 -0.375 -1.270 C6 SV4 4 SV4 C7 C4 C 0 1 N N N 47.341 119.170 30.552 -2.241 0.504 -1.623 C7 SV4 5 SV4 C8 C5 C 0 1 N N N 46.708 119.307 31.933 -3.156 0.729 -0.401 C8 SV4 6 SV4 C10 C6 C 0 1 N N N 48.263 116.607 31.954 -1.024 -0.927 1.058 C10 SV4 7 SV4 N N2 N 0 1 Y N N 50.905 116.382 30.617 1.505 -1.307 -0.279 N SV4 8 SV4 C C7 C 0 1 N N N 50.914 118.603 33.689 1.052 2.312 0.525 C SV4 9 SV4 C1 C8 C 0 1 Y N N 51.406 117.753 32.576 1.706 0.988 0.227 C1 SV4 10 SV4 C2 C9 C 0 1 Y N N 52.736 117.398 32.490 3.085 0.879 0.193 C2 SV4 11 SV4 C3 C10 C 0 1 Y N N 53.166 116.510 31.489 3.645 -0.360 -0.085 C3 SV4 12 SV4 C9 C11 C 0 1 N N N 47.090 116.958 32.864 -2.342 -0.479 1.498 C9 SV4 13 SV4 N2 N3 N 0 1 N N N 46.204 118.021 32.393 -3.326 -0.464 0.391 N2 SV4 14 SV4 H1 H1 H 0 1 N N N 52.526 115.352 29.815 3.248 -2.407 -0.530 H1 SV4 15 SV4 H2 H2 H 0 1 N N N 48.954 118.126 29.625 -0.260 -0.244 -2.038 H2 SV4 16 SV4 H3 H3 H 0 1 N N N 49.446 119.491 30.684 -1.336 -1.419 -1.260 H3 SV4 17 SV4 H4 H4 H 0 1 N N N 47.358 120.162 30.076 -1.889 1.470 -1.985 H4 SV4 18 SV4 H5 H5 H 0 1 N N N 46.723 118.486 29.952 -2.814 0.018 -2.412 H5 SV4 19 SV4 H6 H6 H 0 1 N N N 47.464 119.674 32.643 -2.723 1.508 0.225 H6 SV4 20 SV4 H7 H7 H 0 1 N N N 45.876 120.024 31.880 -4.134 1.062 -0.750 H7 SV4 21 SV4 H8 H8 H 0 1 N N N 47.850 116.224 31.009 -1.109 -1.939 0.660 H8 SV4 22 SV4 H9 H9 H 0 1 N N N 48.844 115.815 32.448 -0.350 -0.941 1.915 H9 SV4 23 SV4 H10 H10 H 0 1 N N N 50.625 117.966 34.538 0.816 2.370 1.588 H10 SV4 24 SV4 H11 H11 H 0 1 N N N 51.711 119.293 34.003 1.732 3.122 0.260 H11 SV4 25 SV4 H12 H12 H 0 1 N N N 50.041 119.181 33.351 0.134 2.403 -0.056 H12 SV4 26 SV4 H13 H13 H 0 1 N N N 53.448 117.803 33.193 3.711 1.739 0.379 H13 SV4 27 SV4 H14 H14 H 0 1 N N N 54.199 116.203 31.418 4.718 -0.479 -0.118 H14 SV4 28 SV4 H15 H15 H 0 1 N N N 46.484 116.050 32.996 -2.701 -1.147 2.281 H15 SV4 29 SV4 H16 H16 H 0 1 N N N 47.501 117.269 33.836 -2.256 0.529 1.906 H16 SV4 30 SV4 H17 H17 H 0 1 N N N 45.581 118.220 33.150 -4.269 -0.533 0.744 H17 SV4 31 # # 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 SV4 C7 C6 SING N N 1 SV4 C7 C8 SING N N 2 SV4 C4 N DOUB Y N 3 SV4 C4 C3 SING Y N 4 SV4 C6 N1 SING N N 5 SV4 N C5 SING Y N 6 SV4 C3 C2 DOUB Y N 7 SV4 C5 N1 SING N N 8 SV4 C5 C1 DOUB Y N 9 SV4 N1 C10 SING N N 10 SV4 C8 N2 SING N N 11 SV4 C10 C9 SING N N 12 SV4 N2 C9 SING N N 13 SV4 C2 C1 SING Y N 14 SV4 C1 C SING N N 15 SV4 C4 H1 SING N N 16 SV4 C6 H2 SING N N 17 SV4 C6 H3 SING N N 18 SV4 C7 H4 SING N N 19 SV4 C7 H5 SING N N 20 SV4 C8 H6 SING N N 21 SV4 C8 H7 SING N N 22 SV4 C10 H8 SING N N 23 SV4 C10 H9 SING N N 24 SV4 C H10 SING N N 25 SV4 C H11 SING N N 26 SV4 C H12 SING N N 27 SV4 C2 H13 SING N N 28 SV4 C3 H14 SING N N 29 SV4 C9 H15 SING N N 30 SV4 C9 H16 SING N N 31 SV4 N2 H17 SING N N 32 # # 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 SV4 InChI InChI 1.03 "InChI=1S/C11H17N3/c1-10-4-2-6-13-11(10)14-8-3-5-12-7-9-14/h2,4,6,12H,3,5,7-9H2,1H3" SV4 InChIKey InChI 1.03 ATUSBQCZIPECGZ-UHFFFAOYSA-N SV4 SMILES_CANONICAL CACTVS 3.385 Cc1cccnc1N2CCCNCC2 SV4 SMILES CACTVS 3.385 Cc1cccnc1N2CCCNCC2 SV4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1cccnc1N2CCCNCC2 SV4 SMILES "OpenEye OEToolkits" 2.0.6 Cc1cccnc1N2CCCNCC2 # _pdbx_chem_comp_identifier.comp_id SV4 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "1-(3-methylpyridin-2-yl)-1,4-diazepane" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SV4 "Create component" 2020-03-11 RCSB SV4 "Initial release" 2020-07-22 RCSB ##