data_C9D # _chem_comp.id C9D _chem_comp.name "(2S,5R)-1-formyl-N'-[(3R)-pyrrolidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H21 N5 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "open form - WCK 5153" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-20 _chem_comp.pdbx_modified_date 2021-03-01 _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 379.389 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C9D _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 6B1X _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 C9D OAF O1 O 0 1 N N N -8.863 -3.010 -1.187 -7.275 -0.826 0.754 OAF C9D 1 C9D SAY S1 S 0 1 N N N -9.211 -1.652 -0.651 -6.471 0.035 -0.040 SAY C9D 2 C9D OAD O2 O 0 1 N N N -8.135 -1.479 0.379 -6.594 -0.462 -1.473 OAD C9D 3 C9D OAE O3 O 0 1 N N N -9.144 -0.609 -1.716 -6.652 1.444 -0.087 OAE C9D 4 C9D OAR O4 O 0 1 N N N -10.595 -1.598 -0.024 -5.031 -0.198 0.396 OAR C9D 5 C9D NAQ N1 N 0 1 N N N -10.808 -2.617 1.001 -4.075 0.748 -0.178 NAQ C9D 6 C9D CAU C1 C 0 1 N N R -11.544 -2.128 2.197 -2.710 0.464 0.285 CAU C9D 7 C9D CAJ C2 C 0 1 N N N -12.719 -1.202 1.938 -1.904 1.764 0.327 CAJ C9D 8 C9D CB C3 C 0 1 N N N -12.266 0.174 1.616 -0.491 1.474 0.841 CB C9D 9 C9D CAM C4 C 0 1 N N N -10.616 -1.460 3.279 -2.037 -0.518 -0.679 CAM C9D 10 C9D N N2 N 0 1 N N N -10.324 -0.023 2.920 -0.635 -0.691 -0.276 N C9D 11 C9D CAG C5 C 0 1 N N N -9.087 0.425 2.640 -0.130 -1.921 -0.058 CAG C9D 12 C9D OAA O5 O 0 1 N N N -8.782 1.469 2.085 -0.857 -2.891 -0.097 OAA C9D 13 C9D CA C6 C 0 1 N N S -11.524 0.777 2.825 0.206 0.503 -0.117 CA C9D 14 C9D C C7 C 0 1 N N N -12.154 1.080 4.003 1.544 0.106 0.452 C C9D 15 C9D O O6 O 0 1 N N N -11.728 0.726 5.118 1.601 -0.669 1.383 O C9D 16 C9D NAP N3 N 0 1 N N N -13.388 1.621 3.873 2.677 0.613 -0.073 NAP C9D 17 C9D NAO N4 N 0 1 N N N -14.069 1.971 5.046 3.921 0.244 0.456 NAO C9D 18 C9D CAS C8 C 0 1 N N N -14.056 3.277 5.387 5.054 0.751 -0.070 CAS C9D 19 C9D OAB O7 O 0 1 N N N -13.202 4.084 5.046 4.997 1.526 -1.001 OAB C9D 20 C9D CAV C9 C 0 1 N N R -15.051 3.636 6.504 6.392 0.354 0.499 CAV C9D 21 C9D CAI C10 C 0 1 N N N -16.321 4.190 5.896 7.535 1.006 -0.312 CAI C9D 22 C9D CAH C11 C 0 1 N N N -16.017 5.634 5.689 8.601 -0.116 -0.373 CAH C9D 23 C9D NAN N5 N 0 1 N N N -14.976 5.999 6.685 7.787 -1.350 -0.523 NAN C9D 24 C9D CAL C12 C 0 1 N N N -14.549 4.773 7.360 6.608 -1.163 0.349 CAL C9D 25 C9D H1 H1 H 0 1 N N N -11.331 -3.367 0.595 -4.123 0.744 -1.186 H1 C9D 26 C9D H2 H2 H 0 1 N N N -11.965 -3.019 2.685 -2.748 0.026 1.282 H2 C9D 27 C9D H3 H3 H 0 1 N N N -13.353 -1.169 2.836 -1.845 2.188 -0.675 H3 C9D 28 C9D H4 H4 H 0 1 N N N -13.303 -1.593 1.092 -2.394 2.474 0.994 H4 C9D 29 C9D H5 H5 H 0 1 N N N -11.588 0.142 0.751 0.075 2.404 0.893 H5 C9D 30 C9D H6 H6 H 0 1 N N N -13.139 0.799 1.375 -0.550 1.027 1.833 H6 C9D 31 C9D H7 H7 H 0 1 N N N -11.120 -1.493 4.256 -2.550 -1.479 -0.639 H7 C9D 32 C9D H8 H8 H 0 1 N N N -9.669 -2.017 3.336 -2.082 -0.123 -1.694 H8 C9D 33 C9D H9 H9 H 0 1 N Y N -8.269 -0.213 2.941 0.923 -2.043 0.153 H9 C9D 34 C9D H10 H10 H 0 1 N N N -11.168 1.744 2.441 0.347 0.983 -1.086 H10 C9D 35 C9D H11 H11 H 0 1 N N N -13.798 1.766 2.973 2.632 1.233 -0.818 H11 C9D 36 C9D H12 H12 H 0 1 N N N -14.541 1.288 5.603 3.967 -0.376 1.200 H12 C9D 37 C9D H13 H13 H 0 1 N N N -15.269 2.751 7.120 6.457 0.643 1.548 H13 C9D 38 C9D H14 H14 H 0 1 N N N -17.171 4.063 6.582 7.195 1.271 -1.313 H14 C9D 39 C9D H15 H15 H 0 1 N N N -16.545 3.696 4.939 7.923 1.883 0.206 H15 C9D 40 C9D H16 H16 H 0 1 N N N -15.640 5.800 4.669 9.255 0.021 -1.234 H16 C9D 41 C9D H17 H17 H 0 1 N N N -16.922 6.238 5.848 9.180 -0.147 0.550 H17 C9D 42 C9D H18 H18 H 0 1 N N N -14.196 6.421 6.222 7.509 -1.485 -1.484 H18 C9D 43 C9D H20 H20 H 0 1 N N N -14.988 4.717 8.367 6.793 -1.611 1.326 H20 C9D 44 C9D H21 H21 H 0 1 N N N -13.452 4.740 7.436 5.730 -1.620 -0.110 H21 C9D 45 C9D H22 H22 H 0 1 N N N -7.576 -2.247 0.386 -7.478 -0.360 -1.851 H22 C9D 46 # # 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 C9D OAE SAY DOUB N N 1 C9D OAF SAY DOUB N N 2 C9D SAY OAR SING N N 3 C9D SAY OAD SING N N 4 C9D OAR NAQ SING N N 5 C9D NAQ CAU SING N N 6 C9D CB CAJ SING N N 7 C9D CB CA SING N N 8 C9D CAJ CAU SING N N 9 C9D OAA CAG DOUB N N 10 C9D CAU CAM SING N N 11 C9D CAG N SING N N 12 C9D CA N SING N N 13 C9D CA C SING N N 14 C9D N CAM SING N N 15 C9D NAP C SING N N 16 C9D NAP NAO SING N N 17 C9D C O DOUB N N 18 C9D NAO CAS SING N N 19 C9D OAB CAS DOUB N N 20 C9D CAS CAV SING N N 21 C9D CAH CAI SING N N 22 C9D CAH NAN SING N N 23 C9D CAI CAV SING N N 24 C9D CAV CAL SING N N 25 C9D NAN CAL SING N N 26 C9D NAQ H1 SING N N 27 C9D CAU H2 SING N N 28 C9D CAJ H3 SING N N 29 C9D CAJ H4 SING N N 30 C9D CB H5 SING N N 31 C9D CB H6 SING N N 32 C9D CAM H7 SING N N 33 C9D CAM H8 SING N N 34 C9D CAG H9 SING N N 35 C9D CA H10 SING N N 36 C9D NAP H11 SING N N 37 C9D NAO H12 SING N N 38 C9D CAV H13 SING N N 39 C9D CAI H14 SING N N 40 C9D CAI H15 SING N N 41 C9D CAH H16 SING N N 42 C9D CAH H17 SING N N 43 C9D NAN H18 SING N N 44 C9D CAL H20 SING N N 45 C9D CAL H21 SING N N 46 C9D OAD H22 SING N N 47 # # 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 C9D SMILES ACDLabs 12.01 "O=S(ONC1CN(C=O)C(CC1)C(=O)NNC(C2CNCC2)=O)(O)=O" C9D InChI InChI 1.03 "InChI=1S/C12H21N5O7S/c18-7-17-6-9(16-24-25(21,22)23)1-2-10(17)12(20)15-14-11(19)8-3-4-13-5-8/h7-10,13,16H,1-6H2,(H,14,19)(H,15,20)(H,21,22,23)/t8-,9-,10+/m1/s1" C9D InChIKey InChI 1.03 MPNPDELHXLJIKQ-BBBLOLIVSA-N C9D SMILES_CANONICAL CACTVS 3.385 "O[S](=O)(=O)ON[C@@H]1CC[C@H](N(C1)C=O)C(=O)NNC(=O)[C@@H]2CCNC2" C9D SMILES CACTVS 3.385 "O[S](=O)(=O)ON[CH]1CC[CH](N(C1)C=O)C(=O)NNC(=O)[CH]2CCNC2" C9D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)NNC(=O)[C@@H]2CCNC2" C9D SMILES "OpenEye OEToolkits" 2.0.6 "C1CC(N(CC1NOS(=O)(=O)O)C=O)C(=O)NNC(=O)C2CCNC2" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier C9D "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,5R)-1-formyl-N'-[(3R)-pyrrolidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide" C9D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[[(3~{R},6~{S})-1-methanoyl-6-[[[(3~{R})-pyrrolidin-3-yl]carbonylamino]carbamoyl]piperidin-3-yl]amino] hydrogen sulfate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C9D "Create component" 2017-09-20 RCSB C9D "Initial release" 2018-08-01 RCSB C9D "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id C9D _pdbx_chem_comp_synonyms.name "open form - WCK 5153" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##