data_JXG # _chem_comp.id JXG _chem_comp.name "(2S,5R)-1-formyl-3-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H13 N3 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "ETX2514 bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-09 _chem_comp.pdbx_modified_date 2020-06-17 _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 279.270 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JXG _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 6MPQ _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 JXG OAG O1 O 0 1 N N N 31.358 2.126 12.317 -4.464 -1.324 -0.235 OAG JXG 1 JXG SAR S1 S 0 1 N N N 32.029 2.194 10.953 -4.007 0.086 0.110 SAR JXG 2 JXG OAE O2 O 0 1 N N N 33.534 2.394 11.120 -3.960 0.804 -1.115 OAE JXG 3 JXG OAF O3 O 0 1 N N N 31.483 3.346 10.174 -4.787 0.500 1.223 OAF JXG 4 JXG OAL O4 O 0 1 N N N 31.855 0.885 10.179 -2.571 -0.014 0.605 OAL JXG 5 JXG NAK N1 N 0 1 N N N 32.023 -0.369 10.971 -1.590 -0.239 -0.457 NAK JXG 6 JXG CAO C1 C 0 1 N N R 32.152 -1.570 10.101 -0.230 -0.326 0.093 CAO JXG 7 JXG CAJ C2 C 0 1 N N N 30.889 -1.800 9.280 0.612 -1.255 -0.785 CAJ JXG 8 JXG CAI C3 C 0 1 N N N 33.261 -1.409 9.234 0.377 1.045 0.131 CAI JXG 9 JXG CAN C4 C 0 1 N N N 33.168 -1.049 7.871 1.605 1.314 -0.178 CAN JXG 10 JXG CAD C5 C 0 1 N N N 34.374 -0.866 7.159 2.070 2.743 -0.069 CAD JXG 11 JXG CAP C6 C 0 1 N N S 31.909 -0.800 7.216 2.593 0.280 -0.640 CAP JXG 12 JXG CAM C7 C 0 1 N N N 31.559 -1.719 6.182 3.871 0.418 0.147 CAM JXG 13 JXG O2 O5 O 0 1 N N N 31.424 -2.919 6.451 3.875 0.202 1.341 O2 JXG 14 JXG N N2 N 0 1 N N N 31.285 -1.249 4.967 5.010 0.781 -0.475 N JXG 15 JXG NAQ N3 N 0 1 N N N 30.899 -0.689 8.308 2.027 -1.055 -0.427 NAQ JXG 16 JXG CAH C8 C 0 1 N N N 29.941 0.251 8.357 2.771 -2.060 0.077 CAH JXG 17 JXG O O6 O 0 1 N N N 29.948 1.364 7.526 3.913 -1.853 0.428 O JXG 18 JXG H1 H1 H 0 1 N N N 31.226 -0.485 11.564 -1.650 0.479 -1.163 H1 JXG 19 JXG H2 H2 H 0 1 N N N 32.310 -2.451 10.741 -0.275 -0.728 1.105 H2 JXG 20 JXG H3 H3 H 0 1 N N N 29.993 -1.756 9.917 0.329 -2.291 -0.604 H3 JXG 21 JXG H4 H4 H 0 1 N N N 30.926 -2.772 8.766 0.459 -1.008 -1.836 H4 JXG 22 JXG H5 H5 H 0 1 N N N 34.247 -1.573 9.644 -0.255 1.866 0.438 H5 JXG 23 JXG H6 H6 H 0 1 N N N 35.226 -1.101 7.814 1.245 3.368 0.276 H6 JXG 24 JXG H7 H7 H 0 1 N N N 34.388 -1.533 6.285 2.894 2.804 0.642 H7 JXG 25 JXG H8 H8 H 0 1 N N N 34.447 0.179 6.824 2.406 3.092 -1.045 H8 JXG 26 JXG H9 H9 H 0 1 N N N 31.978 0.196 6.755 2.801 0.422 -1.700 H9 JXG 27 JXG H10 H10 H 0 1 N N N 30.964 -1.869 4.252 5.832 0.870 0.031 H10 JXG 28 JXG H11 H11 H 0 1 N N N 31.401 -0.276 4.770 5.007 0.954 -1.430 H11 JXG 29 JXG H13 H13 H 0 1 N Y N 29.136 0.137 9.068 2.349 -3.050 0.169 H13 JXG 30 JXG H14 H14 H 0 1 N N N 30.727 2.832 12.396 -5.373 -1.373 -0.563 H14 JXG 31 # # 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 JXG N CAM SING N N 1 JXG CAM O2 DOUB N N 2 JXG CAM CAP SING N N 3 JXG CAD CAN SING N N 4 JXG CAP CAN SING N N 5 JXG CAP NAQ SING N N 6 JXG O CAH DOUB N N 7 JXG CAN CAI DOUB N N 8 JXG NAQ CAH SING N N 9 JXG NAQ CAJ SING N N 10 JXG CAI CAO SING N N 11 JXG CAJ CAO SING N N 12 JXG CAO NAK SING N N 13 JXG OAF SAR DOUB N N 14 JXG OAL SAR SING N N 15 JXG OAL NAK SING N N 16 JXG SAR OAE DOUB N N 17 JXG SAR OAG SING N N 18 JXG NAK H1 SING N N 19 JXG CAO H2 SING N N 20 JXG CAJ H3 SING N N 21 JXG CAJ H4 SING N N 22 JXG CAI H5 SING N N 23 JXG CAD H6 SING N N 24 JXG CAD H7 SING N N 25 JXG CAD H8 SING N N 26 JXG CAP H9 SING N N 27 JXG N H10 SING N N 28 JXG N H11 SING N N 29 JXG CAH H13 SING N N 30 JXG OAG H14 SING N N 31 # # 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 JXG SMILES ACDLabs 12.01 "OS(=O)(=O)ONC1CN(C(C(=C1)C)C(=O)N)C=O" JXG InChI InChI 1.03 "InChI=1S/C8H13N3O6S/c1-5-2-6(10-17-18(14,15)16)3-11(4-12)7(5)8(9)13/h2,4,6-7,10H,3H2,1H3,(H2,9,13)(H,14,15,16)/t6-,7+/m1/s1" JXG InChIKey InChI 1.03 DDVLLOCREWHCBP-RQJHMYQMSA-N JXG SMILES_CANONICAL CACTVS 3.385 "CC1=C[C@H](CN(C=O)[C@@H]1C(N)=O)NO[S](O)(=O)=O" JXG SMILES CACTVS 3.385 "CC1=C[CH](CN(C=O)[CH]1C(N)=O)NO[S](O)(=O)=O" JXG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=C[C@H](CN([C@@H]1C(=O)N)C=O)NOS(=O)(=O)O" JXG SMILES "OpenEye OEToolkits" 2.0.6 "CC1=CC(CN(C1C(=O)N)C=O)NOS(=O)(=O)O" # # 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 JXG "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,5R)-1-formyl-3-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide" JXG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[[(3~{R},6~{S})-6-aminocarbonyl-1-methanoyl-5-methyl-3,6-dihydro-2~{H}-pyridin-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 JXG "Create component" 2018-10-09 RCSB JXG "Initial release" 2019-02-27 RCSB JXG "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id JXG _pdbx_chem_comp_synonyms.name "ETX2514 bound form" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##