data_J02 # _chem_comp.id J02 _chem_comp.name "2-methyl-1-[[1-[(4-nitrophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-1-oxidanylidene-propane-2-sulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 N5 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-08 _chem_comp.pdbx_modified_date 2020-04-03 _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 383.380 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J02 _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 6QEO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 J02 C1 C1 C 0 1 Y N N 3.162 10.812 -4.503 4.232 -0.902 -0.754 C1 J02 1 J02 C12 C2 C 0 1 Y N N 5.887 8.176 -2.325 0.005 0.214 0.043 C12 J02 2 J02 C13 C3 C 0 1 Y N N 4.549 8.461 -2.593 0.749 -0.239 -0.993 C13 J02 3 J02 C14 C4 C 0 1 N N N 6.536 6.881 -2.106 -1.301 0.961 -0.044 C14 J02 4 J02 C16 C5 C 0 1 N N N 8.736 6.400 -1.519 -3.685 0.459 0.020 C16 J02 5 J02 C19 C6 C 0 1 N N N 9.943 6.360 -0.459 -4.829 -0.515 0.139 C19 J02 6 J02 C2 C7 C 0 1 Y N N 4.071 11.570 -5.258 4.928 -1.459 0.302 C2 J02 7 J02 C20 C8 C 0 1 N N N 9.970 7.676 0.392 -4.749 -1.536 -0.998 C20 J02 8 J02 C21 C9 C 0 1 N N N 11.292 6.121 -1.137 -4.745 -1.240 1.483 C21 J02 9 J02 C3 C10 C 0 1 Y N N 3.898 11.722 -6.637 6.137 -0.915 0.696 C3 J02 10 J02 C4 C11 C 0 1 Y N N 2.827 11.085 -7.264 6.649 0.185 0.033 C4 J02 11 J02 C5 C12 C 0 1 Y N N 1.934 10.340 -6.529 5.953 0.741 -1.024 C5 J02 12 J02 C6 C13 C 0 1 Y N N 2.117 10.201 -5.165 4.747 0.194 -1.421 C6 J02 13 J02 C8 C14 C 0 1 N N N 3.324 10.643 -3.015 2.914 -1.494 -1.184 C8 J02 14 J02 N1 N1 N 1 1 N N N 2.742 11.320 -8.718 7.942 0.767 0.455 N1 J02 15 J02 N10 N2 N 0 1 Y N N 5.710 10.293 -2.539 1.731 -0.760 0.835 N10 J02 16 J02 N11 N3 N 0 1 Y N N 6.550 9.348 -2.298 0.654 -0.137 1.159 N11 J02 17 J02 N15 N4 N 0 1 N N N 7.590 6.954 -1.143 -2.414 0.014 0.071 N15 J02 18 J02 N9 N5 N 0 1 Y N N 4.454 9.788 -2.694 1.826 -0.849 -0.445 N9 J02 19 J02 O1 O1 O 0 1 N N N 10.705 4.807 1.523 -6.591 0.907 -1.274 O1 J02 20 J02 O18 O2 O 0 1 N N N 8.987 5.818 -2.595 -3.908 1.643 -0.121 O18 J02 21 J02 O2 O3 O -1 1 N N N 1.644 10.847 -9.344 8.556 0.278 1.387 O2 J02 22 J02 O24 O4 O 0 1 N N N 9.225 3.837 -0.212 -7.465 -0.696 0.165 O24 J02 23 J02 O3 O5 O 0 1 N N N 3.670 12.004 -9.406 8.394 1.736 -0.129 O3 J02 24 J02 S22 S1 S 0 1 N N N 9.619 4.956 0.588 -6.401 0.384 0.034 S22 J02 25 J02 H1 H1 H 0 1 N N N 3.746 7.747 -2.698 0.528 -0.134 -2.045 H1 J02 26 J02 H2 H2 H 0 1 N N N 5.782 6.164 -1.750 -1.358 1.689 0.765 H2 J02 27 J02 H3 H3 H 0 1 N N N 6.954 6.530 -3.061 -1.362 1.477 -1.002 H3 J02 28 J02 H4 H4 H 0 1 N N N 4.912 12.040 -4.769 4.528 -2.318 0.820 H4 J02 29 J02 H5 H5 H 0 1 N N N 10.801 7.631 1.111 -3.804 -2.076 -0.935 H5 J02 30 J02 H6 H6 H 0 1 N N N 10.108 8.540 -0.274 -5.577 -2.240 -0.912 H6 J02 31 J02 H7 H7 H 0 1 N N N 9.020 7.780 0.936 -4.809 -1.019 -1.956 H7 J02 32 J02 H8 H8 H 0 1 N N N 12.087 6.101 -0.377 -4.801 -0.512 2.293 H8 J02 33 J02 H9 H9 H 0 1 N N N 11.269 5.158 -1.669 -5.572 -1.944 1.569 H9 J02 34 J02 H10 H10 H 0 1 N N N 11.491 6.931 -1.854 -3.800 -1.780 1.546 H10 J02 35 J02 H11 H11 H 0 1 N N N 4.586 12.326 -7.210 6.681 -1.349 1.521 H11 J02 36 J02 H12 H12 H 0 1 N N N 1.094 9.866 -7.015 6.352 1.600 -1.541 H12 J02 37 J02 H13 H13 H 0 1 N N N 1.422 9.596 -4.602 4.203 0.628 -2.247 H13 J02 38 J02 H14 H14 H 0 1 N N N 3.483 11.631 -2.559 2.774 -1.333 -2.252 H14 J02 39 J02 H15 H15 H 0 1 N N N 2.408 10.193 -2.605 2.911 -2.564 -0.974 H15 J02 40 J02 H16 H16 H 0 1 N N N 7.472 7.391 -0.251 -2.235 -0.932 0.184 H16 J02 41 J02 H18 H18 H 0 1 N N N 8.316 3.625 -0.035 -8.372 -0.361 0.127 H18 J02 42 J02 O4 O6 O 0 1 N Y N 8.295 5.343 1.441 -6.586 1.200 1.183 O4 J02 43 # # 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 J02 O3 N1 DOUB N N 1 J02 O2 N1 SING N N 2 J02 N1 C4 SING N N 3 J02 C4 C3 DOUB Y N 4 J02 C4 C5 SING Y N 5 J02 C3 C2 SING Y N 6 J02 C5 C6 DOUB Y N 7 J02 C2 C1 DOUB Y N 8 J02 C6 C1 SING Y N 9 J02 C1 C8 SING N N 10 J02 C8 N9 SING N N 11 J02 N9 C13 SING Y N 12 J02 N9 N10 SING Y N 13 J02 O18 C16 DOUB N N 14 J02 C13 C12 DOUB Y N 15 J02 N10 N11 DOUB Y N 16 J02 C12 N11 SING Y N 17 J02 C12 C14 SING N N 18 J02 C14 N15 SING N N 19 J02 C16 N15 SING N N 20 J02 C16 C19 SING N N 21 J02 C21 C19 SING N N 22 J02 C19 C20 SING N N 23 J02 C19 S22 SING N N 24 J02 O24 S22 SING N N 25 J02 S22 O1 DOUB N N 26 J02 C13 H1 SING N N 27 J02 C14 H2 SING N N 28 J02 C14 H3 SING N N 29 J02 C2 H4 SING N N 30 J02 C20 H5 SING N N 31 J02 C20 H6 SING N N 32 J02 C20 H7 SING N N 33 J02 C21 H8 SING N N 34 J02 C21 H9 SING N N 35 J02 C21 H10 SING N N 36 J02 C3 H11 SING N N 37 J02 C5 H12 SING N N 38 J02 C6 H13 SING N N 39 J02 C8 H14 SING N N 40 J02 C8 H15 SING N N 41 J02 N15 H16 SING N N 42 J02 O24 H18 SING N N 43 J02 S22 O4 DOUB N N 44 # # 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 J02 InChI InChI 1.03 "InChI=1S/C14H17N5O6S/c1-14(2,26(23,24)25)13(20)15-7-11-9-18(17-16-11)8-10-3-5-12(6-4-10)19(21)22/h3-6,9H,7-8H2,1-2H3,(H,15,20)(H,23,24,25)" J02 InChIKey InChI 1.03 SEUUEKSOVBZGDT-UHFFFAOYSA-N J02 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C(=O)NCc1cn(Cc2ccc(cc2)[N+]([O-])=O)nn1)[S](O)(=O)=O" J02 SMILES CACTVS 3.385 "CC(C)(C(=O)NCc1cn(Cc2ccc(cc2)[N+]([O-])=O)nn1)[S](O)(=O)=O" J02 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C(=O)NCc1cn(nn1)Cc2ccc(cc2)[N+](=O)[O-])S(=O)(=O)O" J02 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C(=O)NCc1cn(nn1)Cc2ccc(cc2)[N+](=O)[O-])S(=O)(=O)O" # _pdbx_chem_comp_identifier.comp_id J02 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-methyl-1-[[1-[(4-nitrophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-1-oxidanylidene-propane-2-sulfonic 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 J02 "Create component" 2019-01-08 EBI J02 "Initial release" 2020-04-08 RCSB ##