data_JPW # _chem_comp.id JPW _chem_comp.name "(4-azanylcyclohexyl)methyl ~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H21 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-15 _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 283.324 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JPW _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 6R1W _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 JPW C4 C1 C 0 1 N N N 25.890 -13.799 6.380 -3.220 0.574 0.071 C4 JPW 1 JPW C5 C2 C 0 1 N N N 25.416 -14.168 7.776 -4.338 1.138 -0.810 C5 JPW 2 JPW C6 C3 C 0 1 N N N 26.283 -13.485 8.823 -5.695 0.813 -0.183 C6 JPW 3 JPW C11 C4 C 0 1 N N N 24.440 -14.626 -2.184 5.557 -0.392 0.075 C11 JPW 4 JPW C7 C5 C 0 1 N N N 27.728 -13.339 8.357 -5.853 -0.705 -0.068 C7 JPW 5 JPW C8 C6 C 0 1 N N N 28.142 -14.418 7.367 -4.736 -1.269 0.813 C8 JPW 6 JPW C9 C7 C 0 1 N N N 27.258 -14.420 6.127 -3.379 -0.943 0.186 C9 JPW 7 JPW C10 C8 C 0 1 N N N 23.714 -14.640 0.170 3.317 -0.592 -0.615 C10 JPW 8 JPW C12 C9 C 0 1 N N N 25.786 -14.095 -1.803 5.241 0.754 0.999 C12 JPW 9 JPW C13 C10 C 0 1 N N N 26.178 -14.430 -0.358 3.796 0.622 1.489 C13 JPW 10 JPW N1 N1 N 0 1 N N N 25.313 -14.566 1.990 1.495 0.309 0.711 N1 JPW 11 JPW N2 N2 N 0 1 N N N 27.992 -11.969 7.804 -7.156 -1.017 0.535 N2 JPW 12 JPW C3 C11 C 0 1 N N N 24.902 -14.171 5.302 -1.863 0.900 -0.557 C3 JPW 13 JPW N3 N3 N 0 1 N N N 23.544 -14.856 -1.168 4.601 -0.978 -0.661 N3 JPW 14 JPW C1 C12 C 0 1 N N S 25.050 -14.112 0.625 2.872 0.543 0.269 C1 JPW 15 JPW C2 C13 C 0 1 N N N 25.356 -13.702 3.004 0.463 0.684 -0.070 C2 JPW 16 JPW O1 O1 O 0 1 N N N 25.659 -14.404 4.098 -0.802 0.469 0.336 O1 JPW 17 JPW O2 O2 O 0 1 N N N 25.207 -12.494 2.907 0.675 1.217 -1.142 O2 JPW 18 JPW O3 O3 O 0 1 N N N 22.794 -14.874 0.928 2.498 -1.169 -1.298 O3 JPW 19 JPW O4 O4 O 0 1 N N N 24.081 -14.827 -3.329 6.699 -0.791 -0.008 O4 JPW 20 JPW H1 H1 H 0 1 N N N 26.015 -12.706 6.353 -3.279 1.022 1.063 H1 JPW 21 JPW H2 H2 H 0 1 N N N 24.372 -13.846 7.902 -4.225 2.219 -0.892 H2 JPW 22 JPW H3 H3 H 0 1 N N N 25.481 -15.258 7.905 -4.279 0.691 -1.802 H3 JPW 23 JPW H4 H4 H 0 1 N N N 25.872 -12.485 9.028 -5.753 1.260 0.810 H4 JPW 24 JPW H5 H5 H 0 1 N N N 26.266 -14.084 9.745 -6.490 1.214 -0.810 H5 JPW 25 JPW H6 H6 H 0 1 N N N 28.364 -13.459 9.246 -5.794 -1.152 -1.060 H6 JPW 26 JPW H7 H7 H 0 1 N N N 28.067 -15.399 7.859 -4.794 -0.821 1.805 H7 JPW 27 JPW H8 H8 H 0 1 N N N 29.183 -14.239 7.061 -4.848 -2.350 0.895 H8 JPW 28 JPW H9 H9 H 0 1 N N N 27.117 -15.460 5.797 -3.320 -1.391 -0.807 H9 JPW 29 JPW H10 H10 H 0 1 N N N 27.763 -13.849 5.334 -2.583 -1.345 0.813 H10 JPW 30 JPW H11 H11 H 0 1 N N N 26.538 -14.529 -2.479 5.919 0.732 1.852 H11 JPW 31 JPW H12 H12 H 0 1 N N N 25.776 -13.001 -1.919 5.360 1.697 0.463 H12 JPW 32 JPW H13 H13 H 0 1 N N N 26.415 -15.502 -0.293 3.693 -0.284 2.085 H13 JPW 33 JPW H14 H14 H 0 1 N N N 27.066 -13.841 -0.084 3.532 1.492 2.091 H14 JPW 34 JPW H15 H15 H 0 1 N N N 25.463 -15.539 2.165 1.326 -0.116 1.566 H15 JPW 35 JPW H16 H16 H 0 1 N N N 27.712 -11.280 8.472 -7.284 -2.014 0.621 H16 JPW 36 JPW H17 H17 H 0 1 N N N 28.968 -11.870 7.612 -7.260 -0.560 1.428 H17 JPW 37 JPW H19 H19 H 0 1 N N N 24.187 -13.350 5.146 -1.770 0.379 -1.510 H19 JPW 38 JPW H20 H20 H 0 1 N N N 24.357 -15.083 5.588 -1.787 1.974 -0.720 H20 JPW 39 JPW H21 H21 H 0 1 N N N 22.657 -15.228 -1.442 4.847 -1.708 -1.250 H21 JPW 40 JPW H22 H22 H 0 1 N N N 24.963 -13.016 0.657 2.923 1.479 -0.288 H22 JPW 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 JPW O4 C11 DOUB N N 1 JPW C11 C12 SING N N 2 JPW C11 N3 SING N N 3 JPW C12 C13 SING N N 4 JPW N3 C10 SING N N 5 JPW C13 C1 SING N N 6 JPW C10 C1 SING N N 7 JPW C10 O3 DOUB N N 8 JPW C1 N1 SING N N 9 JPW N1 C2 SING N N 10 JPW O2 C2 DOUB N N 11 JPW C2 O1 SING N N 12 JPW O1 C3 SING N N 13 JPW C3 C4 SING N N 14 JPW C9 C4 SING N N 15 JPW C9 C8 SING N N 16 JPW C4 C5 SING N N 17 JPW C8 C7 SING N N 18 JPW C5 C6 SING N N 19 JPW N2 C7 SING N N 20 JPW C7 C6 SING N N 21 JPW C4 H1 SING N N 22 JPW C5 H2 SING N N 23 JPW C5 H3 SING N N 24 JPW C6 H4 SING N N 25 JPW C6 H5 SING N N 26 JPW C7 H6 SING N N 27 JPW C8 H7 SING N N 28 JPW C8 H8 SING N N 29 JPW C9 H9 SING N N 30 JPW C9 H10 SING N N 31 JPW C12 H11 SING N N 32 JPW C12 H12 SING N N 33 JPW C13 H13 SING N N 34 JPW C13 H14 SING N N 35 JPW N1 H15 SING N N 36 JPW N2 H16 SING N N 37 JPW N2 H17 SING N N 38 JPW C3 H19 SING N N 39 JPW C3 H20 SING N N 40 JPW N3 H21 SING N N 41 JPW C1 H22 SING N N 42 # # 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 JPW InChI InChI 1.03 "InChI=1S/C13H21N3O4/c14-9-3-1-8(2-4-9)7-20-13(19)15-10-5-6-11(17)16-12(10)18/h8-10H,1-7,14H2,(H,15,19)(H,16,17,18)/t8-,9-,10-/m0/s1" JPW InChIKey InChI 1.03 HEPIPPZEYDEJHT-GUBZILKMSA-N JPW SMILES_CANONICAL CACTVS 3.385 "N[C@H]1CC[C@@H](CC1)COC(=O)N[C@H]2CCC(=O)NC2=O" JPW SMILES CACTVS 3.385 "N[CH]1CC[CH](CC1)COC(=O)N[CH]2CCC(=O)NC2=O" JPW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CC(=O)NC(=O)[C@H]1NC(=O)OCC2CCC(CC2)N" JPW SMILES "OpenEye OEToolkits" 2.0.7 "C1CC(CCC1COC(=O)NC2CCC(=O)NC2=O)N" # _pdbx_chem_comp_identifier.comp_id JPW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(4-azanylcyclohexyl)methyl ~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]carbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JPW "Create component" 2019-03-15 RCSB JPW "Initial release" 2019-08-07 RCSB ##