data_S9G # _chem_comp.id S9G _chem_comp.name "cyclopropyl-[4-[(2~{S})-oxolan-2-yl]carbonylpiperazin-1-yl]methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H20 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-06 _chem_comp.pdbx_modified_date 2020-04-17 _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 252.309 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S9G _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 5RAV _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 S9G C10 C1 C 0 1 N N N -11.649 86.664 103.910 2.015 0.816 -0.094 C10 S9G 1 S9G C13 C2 C 0 1 N N N -13.911 85.809 104.648 3.041 -1.289 0.766 C13 S9G 2 S9G C15 C3 C 0 1 N N N -14.297 84.553 102.843 5.110 -0.949 -0.419 C15 S9G 3 S9G C17 C4 C 0 1 N N N -9.999 88.501 104.598 0.133 -0.703 0.278 C17 S9G 4 S9G C02 C5 C 0 1 N N N -10.353 91.967 105.809 -3.244 0.271 0.101 C02 S9G 5 S9G C03 C6 C 0 1 N N N -11.101 93.237 105.370 -3.838 -1.113 0.119 C03 S9G 6 S9G C04 C7 C 0 1 N N N -12.347 93.583 106.182 -5.307 -1.247 0.525 C04 S9G 7 S9G C05 C8 C 0 1 N N N -11.083 94.425 106.334 -4.896 -1.442 -0.936 C05 S9G 8 S9G C07 C9 C 0 1 N N N -12.072 90.421 104.672 -1.361 1.791 -0.271 C07 S9G 9 S9G C08 C10 C 0 1 N N N -12.130 89.203 103.736 -0.113 1.791 0.621 C08 S9G 10 S9G C12 C11 C 0 1 N N S -13.013 86.265 103.370 2.865 -0.373 -0.460 C12 S9G 11 S9G C14 C12 C 0 1 N N N -14.351 84.628 104.392 4.573 -1.359 0.976 C14 S9G 12 S9G C18 C13 C 0 1 N N N -10.213 89.390 105.814 -1.115 -0.704 -0.614 C18 S9G 13 S9G N06 N1 N 0 1 N N N -10.851 90.644 105.440 -1.954 0.447 -0.249 N06 S9G 14 S9G N09 N2 N 0 1 N N N -11.284 88.062 104.078 0.725 0.641 0.255 N09 S9G 15 S9G O01 O1 O 0 1 N N N -9.352 92.056 106.445 -3.926 1.228 0.401 O01 S9G 16 S9G O11 O2 O 0 1 N N N -10.894 85.816 104.230 2.494 1.931 -0.108 O11 S9G 17 S9G O16 O3 O 0 1 N N N -12.963 85.243 102.562 4.175 0.066 -0.857 O16 S9G 18 S9G H1 H1 H 0 1 N N N -13.294 85.794 105.558 2.556 -0.854 1.640 H1 S9G 19 S9G H2 H2 H 0 1 N N N -14.752 86.504 104.787 2.638 -2.282 0.562 H2 S9G 20 S9G H3 H3 H 0 1 N N N -15.137 85.095 102.383 6.116 -0.538 -0.338 H3 S9G 21 S9G H4 H4 H 0 1 N N N -14.295 83.511 102.489 5.099 -1.801 -1.100 H4 S9G 22 S9G H5 H5 H 0 1 N N N -9.403 87.623 104.888 -0.147 -0.963 1.298 H5 S9G 23 S9G H6 H6 H 0 1 N N N -9.465 89.067 103.821 0.852 -1.430 -0.100 H6 S9G 24 S9G H7 H7 H 0 1 N N N -11.121 93.461 104.293 -3.159 -1.913 0.417 H7 S9G 25 S9G H8 H8 H 0 1 N N N -13.231 94.004 105.680 -5.595 -2.133 1.090 H8 S9G 26 S9G H9 H9 H 0 1 N N N -12.670 92.924 107.001 -5.844 -0.332 0.779 H9 S9G 27 S9G H10 H10 H 0 1 N N N -10.495 94.372 107.262 -5.163 -0.656 -1.643 H10 S9G 28 S9G H11 H11 H 0 1 N N N -11.056 95.452 105.941 -4.914 -2.457 -1.332 H11 S9G 29 S9G H12 H12 H 0 1 N N N -12.236 91.316 104.053 -2.082 2.515 0.109 H12 S9G 30 S9G H13 H13 H 0 1 N N N -12.896 90.318 105.393 -1.084 2.052 -1.292 H13 S9G 31 S9G H14 H14 H 0 1 N N N -11.839 89.543 102.731 0.445 2.715 0.468 H14 S9G 32 S9G H15 H15 H 0 1 N N N -13.171 88.849 103.716 -0.411 1.709 1.666 H15 S9G 33 S9G H16 H16 H 0 1 N N N -13.494 87.143 102.913 2.395 -0.928 -1.273 H16 S9G 34 S9G H17 H17 H 0 1 N N N -15.381 84.504 104.757 4.892 -0.649 1.739 H17 S9G 35 S9G H18 H18 H 0 1 N N N -13.707 83.861 104.846 4.887 -2.370 1.232 H18 S9G 36 S9G H19 H19 H 0 1 N N N -10.853 88.863 106.537 -0.818 -0.622 -1.660 H19 S9G 37 S9G H20 H20 H 0 1 N N N -9.239 89.606 106.277 -1.672 -1.628 -0.464 H20 S9G 38 # # 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 S9G O16 C15 SING N N 1 S9G O16 C12 SING N N 2 S9G C15 C14 SING N N 3 S9G C12 C10 SING N N 4 S9G C12 C13 SING N N 5 S9G C08 N09 SING N N 6 S9G C08 C07 SING N N 7 S9G C10 N09 SING N N 8 S9G C10 O11 DOUB N N 9 S9G N09 C17 SING N N 10 S9G C14 C13 SING N N 11 S9G C17 C18 SING N N 12 S9G C07 N06 SING N N 13 S9G C03 C02 SING N N 14 S9G C03 C04 SING N N 15 S9G C03 C05 SING N N 16 S9G N06 C02 SING N N 17 S9G N06 C18 SING N N 18 S9G C02 O01 DOUB N N 19 S9G C04 C05 SING N N 20 S9G C13 H1 SING N N 21 S9G C13 H2 SING N N 22 S9G C15 H3 SING N N 23 S9G C15 H4 SING N N 24 S9G C17 H5 SING N N 25 S9G C17 H6 SING N N 26 S9G C03 H7 SING N N 27 S9G C04 H8 SING N N 28 S9G C04 H9 SING N N 29 S9G C05 H10 SING N N 30 S9G C05 H11 SING N N 31 S9G C07 H12 SING N N 32 S9G C07 H13 SING N N 33 S9G C08 H14 SING N N 34 S9G C08 H15 SING N N 35 S9G C12 H16 SING N N 36 S9G C14 H17 SING N N 37 S9G C14 H18 SING N N 38 S9G C18 H19 SING N N 39 S9G C18 H20 SING N N 40 # # 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 S9G InChI InChI 1.03 "InChI=1S/C13H20N2O3/c16-12(10-3-4-10)14-5-7-15(8-6-14)13(17)11-2-1-9-18-11/h10-11H,1-9H2/t11-/m0/s1" S9G InChIKey InChI 1.03 RBEMQVNGNRWSFG-NSHDSACASA-N S9G SMILES_CANONICAL CACTVS 3.385 "O=C(C1CC1)N2CCN(CC2)C(=O)[C@@H]3CCCO3" S9G SMILES CACTVS 3.385 "O=C(C1CC1)N2CCN(CC2)C(=O)[CH]3CCCO3" S9G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1C[C@H](OC1)C(=O)N2CCN(CC2)C(=O)C3CC3" S9G SMILES "OpenEye OEToolkits" 2.0.6 "C1CC(OC1)C(=O)N2CCN(CC2)C(=O)C3CC3" # _pdbx_chem_comp_identifier.comp_id S9G _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 "cyclopropyl-[4-[(2~{S})-oxolan-2-yl]carbonylpiperazin-1-yl]methanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S9G "Create component" 2020-03-06 RCSB S9G "Initial release" 2020-04-22 RCSB ##