data_JJT # _chem_comp.id JJT _chem_comp.name "(2~{S})-5-azanylidene-2-(piperidin-4-ylcarbamoyl)piperidine-1-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H20 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-06 _chem_comp.pdbx_modified_date 2019-08-16 _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 268.312 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JJT _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 6QWA _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 JJT C10 C1 C 0 1 N N N 15.908 7.726 21.273 1.806 1.815 -0.214 C10 JJT 1 JJT C15 C2 C 0 1 N N N 13.683 3.802 23.674 -4.847 -0.865 0.616 C15 JJT 2 JJT C17 C3 C 0 1 N N N 15.061 5.113 25.087 -4.557 0.912 -1.005 C17 JJT 3 JJT C18 C4 C 0 1 N N N 13.939 6.142 25.232 -3.162 1.230 -0.461 C18 JJT 4 JJT C14 C5 C 0 1 N N N 12.525 4.786 23.690 -3.461 -0.601 1.208 C14 JJT 5 JJT C02 C6 C 0 1 N N N 13.879 8.073 22.714 -0.137 0.277 -0.095 C02 JJT 6 JJT C03 C7 C 0 1 N N S 14.611 8.532 21.467 1.212 0.595 0.496 C03 JJT 7 JJT C05 C8 C 0 1 N N N 14.381 10.784 20.729 1.664 -1.695 -0.244 C05 JJT 8 JJT C07 C9 C 0 1 N N N 15.761 10.383 22.673 3.507 -0.432 0.766 C07 JJT 9 JJT C08 C10 C 0 1 N N N 17.054 9.536 22.671 4.052 0.872 0.221 C08 JJT 10 JJT C09 C11 C 0 1 N N N 17.015 8.060 22.254 3.196 2.112 0.359 C09 JJT 11 JJT C13 C12 C 0 1 N N N 13.025 6.179 23.998 -2.543 -0.046 0.116 C13 JJT 12 JJT N04 N1 N 0 1 N N N 14.872 9.959 21.592 2.110 -0.554 0.318 N04 JJT 13 JJT N11 N2 N 0 1 N N N 18.116 10.047 23.087 5.201 0.923 -0.340 N11 JJT 14 JJT N12 N3 N 0 1 N N N 13.733 6.677 22.834 -1.231 0.264 0.691 N12 JJT 15 JJT N16 N4 N 0 1 N N N 14.483 3.820 24.859 -5.398 0.385 0.077 N16 JJT 16 JJT O01 O1 O 0 1 N N N 13.465 8.842 23.550 -0.237 0.032 -1.279 O01 JJT 17 JJT O06 O2 O 0 1 N N N 13.765 10.430 19.721 0.535 -1.752 -0.689 O06 JJT 18 JJT H101 H1 H 0 0 N N N 15.667 6.658 21.379 1.890 1.610 -1.281 H101 JJT 19 JJT H102 H2 H 0 0 N N N 16.282 7.918 20.256 1.158 2.677 -0.059 H102 JJT 20 JJT H152 H3 H 0 0 N N N 13.273 2.789 23.550 -4.766 -1.601 -0.184 H152 JJT 21 JJT H151 H4 H 0 0 N N N 14.329 4.044 22.817 -5.508 -1.247 1.394 H151 JJT 22 JJT H171 H5 H 0 0 N N N 15.662 5.091 26.008 -5.006 1.821 -1.405 H171 JJT 23 JJT H172 H6 H 0 0 N N N 15.703 5.385 24.236 -4.477 0.168 -1.798 H172 JJT 24 JJT H182 H7 H 0 0 N N N 14.386 7.137 25.372 -2.534 1.606 -1.269 H182 JJT 25 JJT H181 H8 H 0 0 N N N 13.334 5.885 26.114 -3.240 1.984 0.321 H181 JJT 26 JJT H141 H9 H 0 0 N N N 12.035 4.786 22.705 -3.544 0.125 2.018 H141 JJT 27 JJT H142 H10 H 0 0 N N N 11.801 4.482 24.460 -3.047 -1.532 1.594 H142 JJT 28 JJT H031 H11 H 0 0 N N N 13.962 8.355 20.596 1.103 0.811 1.559 H031 JJT 29 JJT H072 H13 H 0 0 N N N 16.022 11.443 22.533 4.092 -1.267 0.382 H072 JJT 30 JJT H071 H14 H 0 0 N N N 15.246 10.256 23.637 3.547 -0.423 1.855 H071 JJT 31 JJT H092 H16 H 0 0 N N N 16.873 7.449 23.157 3.651 2.934 -0.192 H092 JJT 32 JJT H091 H17 H 0 0 N N N 17.979 7.807 21.788 3.108 2.379 1.413 H091 JJT 33 JJT H131 H18 H 0 0 N N N 12.164 6.828 24.217 -2.429 -0.786 -0.675 H131 JJT 34 JJT H3 H19 H 0 1 N N N 17.985 10.993 23.385 5.737 0.119 -0.420 H3 JJT 35 JJT H121 H22 H 0 0 N N N 14.103 6.054 22.144 -1.150 0.460 1.638 H121 JJT 36 JJT H161 H23 H 0 0 N N N 13.909 3.579 25.642 -6.349 0.257 -0.234 H161 JJT 37 JJT O1 O3 O 0 1 N Y N 14.463 12.082 21.090 2.469 -2.771 -0.311 O1 JJT 38 JJT H1 H20 H 0 1 N N N 13.990 12.616 20.463 3.329 -2.704 0.126 H1 JJT 39 # # 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 JJT O06 C05 DOUB N N 1 JJT C05 N04 SING N N 2 JJT C10 C03 SING N N 3 JJT C10 C09 SING N N 4 JJT C03 N04 SING N N 5 JJT C03 C02 SING N N 6 JJT N04 C07 SING N N 7 JJT C09 C08 SING N N 8 JJT C08 C07 SING N N 9 JJT C08 N11 DOUB N N 10 JJT C02 N12 SING N N 11 JJT C02 O01 DOUB N N 12 JJT N12 C13 SING N N 13 JJT C15 C14 SING N N 14 JJT C15 N16 SING N N 15 JJT C14 C13 SING N N 16 JJT C13 C18 SING N N 17 JJT N16 C17 SING N N 18 JJT C17 C18 SING N N 19 JJT C10 H101 SING N N 20 JJT C10 H102 SING N N 21 JJT C15 H152 SING N N 22 JJT C15 H151 SING N N 23 JJT C17 H171 SING N N 24 JJT C17 H172 SING N N 25 JJT C18 H182 SING N N 26 JJT C18 H181 SING N N 27 JJT C14 H141 SING N N 28 JJT C14 H142 SING N N 29 JJT C03 H031 SING N N 30 JJT C07 H072 SING N N 31 JJT C07 H071 SING N N 32 JJT C09 H092 SING N N 33 JJT C09 H091 SING N N 34 JJT C13 H131 SING N N 35 JJT N11 H3 SING N N 36 JJT N12 H121 SING N N 37 JJT N16 H161 SING N N 38 JJT C05 O1 SING N N 39 JJT O1 H1 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 JJT InChI InChI 1.03 "InChI=1S/C12H20N4O3/c13-8-1-2-10(16(7-8)12(18)19)11(17)15-9-3-5-14-6-4-9/h9-10,13-14H,1-7H2,(H,15,17)(H,18,19)/t10-/m0/s1" JJT InChIKey InChI 1.03 ANYQJLWLEZXFBO-JTQLQIEISA-N JJT SMILES_CANONICAL CACTVS 3.385 "OC(=O)N1CC(=N)CC[C@H]1C(=O)NC2CCNCC2" JJT SMILES CACTVS 3.385 "OC(=O)N1CC(=N)CC[CH]1C(=O)NC2CCNCC2" JJT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CC(=N)CN([C@@H]1C(=O)NC2CCNCC2)C(=O)O" JJT SMILES "OpenEye OEToolkits" 2.0.7 "C1CC(=N)CN(C1C(=O)NC2CCNCC2)C(=O)O" # _pdbx_chem_comp_identifier.comp_id JJT _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~{S})-5-azanylidene-2-(piperidin-4-ylcarbamoyl)piperidine-1-carboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JJT "Create component" 2019-03-06 RCSB JJT "Initial release" 2019-08-21 RCSB ##