data_JP8 # _chem_comp.id JP8 _chem_comp.name "[(2~{R})-pyrrolidin-2-yl]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 "C11 H17 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-14 _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 255.270 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JP8 _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 6R1A _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 JP8 C4 C1 C 0 1 N N N 25.775 -14.068 -1.838 4.532 1.200 0.299 C4 JP8 1 JP8 C5 C2 C 0 1 N N N 24.406 -14.542 -2.218 4.851 -0.259 0.101 C5 JP8 2 JP8 C6 C3 C 0 1 N N N 25.422 -13.423 2.925 -0.284 0.534 -0.276 C6 JP8 3 JP8 C11 C4 C 0 1 N N N 26.866 -14.110 8.598 -5.580 -0.839 1.174 C11 JP8 4 JP8 C7 C5 C 0 1 N N N 26.730 -13.781 4.901 -2.638 0.443 -0.658 C7 JP8 5 JP8 C8 C6 C 0 1 N N R 26.280 -13.579 6.333 -3.950 0.483 0.129 C8 JP8 6 JP8 C9 C7 C 0 1 N N N 25.316 -14.663 6.828 -5.160 0.494 -0.838 C9 JP8 7 JP8 C10 C8 C 0 1 N N N 25.441 -14.610 8.342 -6.230 -0.377 -0.148 C10 JP8 8 JP8 N1 N1 N 0 1 N N N 23.475 -14.674 -1.208 3.886 -1.154 -0.155 N1 JP8 9 JP8 N2 N2 N 0 1 N N N 25.328 -14.307 1.922 0.798 0.632 0.521 N2 JP8 10 JP8 C3 C9 C 0 1 N N N 26.144 -14.367 -0.389 3.118 1.332 0.874 C3 JP8 11 JP8 N3 N3 N 0 1 N N N 27.388 -13.663 7.303 -4.118 -0.761 0.923 N3 JP8 12 JP8 C1 C10 C 0 1 N N N 23.672 -14.482 0.137 2.591 -0.816 -0.240 C1 JP8 13 JP8 C2 C11 C 0 1 N N S 25.026 -13.922 0.548 2.142 0.611 -0.062 C2 JP8 14 JP8 O1 O1 O 0 1 N N N 22.792 -14.749 0.936 1.765 -1.675 -0.465 O1 JP8 15 JP8 O2 O2 O 0 1 N N N 24.083 -14.783 -3.365 6.003 -0.631 0.175 O2 JP8 16 JP8 O3 O3 O 0 1 N N N 25.561 -14.082 4.099 -1.519 0.553 0.260 O3 JP8 17 JP8 O4 O4 O 0 1 N N N 25.349 -12.220 2.806 -0.146 0.428 -1.479 O4 JP8 18 JP8 H1 H1 H 0 1 N N N 26.508 -14.562 -2.493 5.249 1.638 0.993 H1 JP8 19 JP8 H2 H2 H 0 1 N N N 25.821 -12.980 -1.991 4.587 1.719 -0.658 H2 JP8 20 JP8 H3 H3 H 0 1 N N N 27.488 -14.924 8.998 -5.862 -0.172 1.989 H3 JP8 21 JP8 H4 H4 H 0 1 N N N 26.853 -13.273 9.312 -5.872 -1.863 1.403 H4 JP8 22 JP8 H5 H5 H 0 1 N N N 27.443 -14.617 4.849 -2.570 -0.498 -1.203 H5 JP8 23 JP8 H6 H6 H 0 1 N N N 27.211 -12.865 4.529 -2.612 1.274 -1.364 H6 JP8 24 JP8 H7 H7 H 0 1 N N N 25.787 -12.599 6.420 -3.975 1.357 0.779 H7 JP8 25 JP8 H8 H8 H 0 1 N N N 24.285 -14.442 6.514 -5.528 1.511 -0.972 H8 JP8 26 JP8 H9 H9 H 0 1 N N N 25.611 -15.652 6.447 -4.880 0.062 -1.799 H9 JP8 27 JP8 H10 H10 H 0 1 N N N 24.703 -13.914 8.768 -6.476 -1.238 -0.770 H10 JP8 28 JP8 H11 H11 H 0 1 N N N 25.296 -15.609 8.778 -7.124 0.212 0.055 H11 JP8 29 JP8 H12 H12 H 0 1 N N N 22.552 -14.940 -1.487 4.134 -2.083 -0.285 H12 JP8 30 JP8 H13 H13 H 0 1 N N N 25.472 -15.276 2.125 0.687 0.716 1.481 H13 JP8 31 JP8 H14 H14 H 0 1 N N N 26.306 -15.449 -0.272 3.080 0.876 1.863 H14 JP8 32 JP8 H15 H15 H 0 1 N N N 27.068 -13.828 -0.132 2.848 2.385 0.943 H15 JP8 33 JP8 H16 H16 H 0 1 N N N 28.071 -14.316 6.975 -3.797 -1.566 0.406 H16 JP8 34 JP8 H18 H18 H 0 1 N N N 24.964 -12.825 0.498 2.128 1.112 -1.030 H18 JP8 35 # # 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 JP8 O2 C5 DOUB N N 1 JP8 C5 C4 SING N N 2 JP8 C5 N1 SING N N 3 JP8 C4 C3 SING N N 4 JP8 N1 C1 SING N N 5 JP8 C3 C2 SING N N 6 JP8 C1 C2 SING N N 7 JP8 C1 O1 DOUB N N 8 JP8 C2 N2 SING N N 9 JP8 N2 C6 SING N N 10 JP8 O4 C6 DOUB N N 11 JP8 C6 O3 SING N N 12 JP8 O3 C7 SING N N 13 JP8 C7 C8 SING N N 14 JP8 C8 C9 SING N N 15 JP8 C8 N3 SING N N 16 JP8 C9 C10 SING N N 17 JP8 N3 C11 SING N N 18 JP8 C10 C11 SING N N 19 JP8 C4 H1 SING N N 20 JP8 C4 H2 SING N N 21 JP8 C11 H3 SING N N 22 JP8 C11 H4 SING N N 23 JP8 C7 H5 SING N N 24 JP8 C7 H6 SING N N 25 JP8 C8 H7 SING N N 26 JP8 C9 H8 SING N N 27 JP8 C9 H9 SING N N 28 JP8 C10 H10 SING N N 29 JP8 C10 H11 SING N N 30 JP8 N1 H12 SING N N 31 JP8 N2 H13 SING N N 32 JP8 C3 H14 SING N N 33 JP8 C3 H15 SING N N 34 JP8 N3 H16 SING N N 35 JP8 C2 H18 SING N N 36 # # 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 JP8 InChI InChI 1.03 "InChI=1S/C11H17N3O4/c15-9-4-3-8(10(16)14-9)13-11(17)18-6-7-2-1-5-12-7/h7-8,12H,1-6H2,(H,13,17)(H,14,15,16)/t7-,8+/m1/s1" JP8 InChIKey InChI 1.03 UKQUVPXPHSBKIC-SFYZADRCSA-N JP8 SMILES_CANONICAL CACTVS 3.385 "O=C1CC[C@H](NC(=O)OC[C@H]2CCCN2)C(=O)N1" JP8 SMILES CACTVS 3.385 "O=C1CC[CH](NC(=O)OC[CH]2CCCN2)C(=O)N1" JP8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1C[C@@H](NC1)COC(=O)N[C@H]2CCC(=O)NC2=O" JP8 SMILES "OpenEye OEToolkits" 2.0.7 "C1CC(NC1)COC(=O)NC2CCC(=O)NC2=O" # _pdbx_chem_comp_identifier.comp_id JP8 _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 "[(2~{R})-pyrrolidin-2-yl]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 JP8 "Create component" 2019-03-14 RCSB JP8 "Initial release" 2019-08-07 RCSB ##