data_J05 # _chem_comp.id J05 _chem_comp.name "1-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-2-methyl-1-oxidanylidene-propane-2-sulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 Br N4 O4 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 2020-03-20 _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 417.278 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J05 _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 ? _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 J05 C1 C1 C 0 1 Y N N -3.224 10.782 4.445 3.532 -1.225 -0.528 C1 J05 1 J05 C2 C2 C 0 1 Y N N -2.177 10.124 5.067 4.229 -1.493 0.635 C2 J05 2 J05 C20 C3 C 0 1 N N N -10.103 7.661 -0.398 -5.468 -1.716 -0.543 C20 J05 3 J05 C21 C4 C 0 1 N N N -11.382 6.104 1.129 -5.430 -0.766 1.768 C21 J05 4 J05 C12 C5 C 0 1 Y N N -6.013 8.233 2.298 -0.668 0.142 -0.035 C12 J05 5 J05 C13 C6 C 0 1 Y N N -4.665 8.525 2.541 0.058 -0.584 -0.916 C13 J05 6 J05 C14 C7 C 0 1 N N N -6.681 6.921 2.082 -1.959 0.867 -0.311 C14 J05 7 J05 C16 C8 C 0 1 N N N -8.871 6.373 1.485 -4.352 0.455 -0.102 C16 J05 8 J05 C19 C9 C 0 1 N N N -10.028 6.342 0.437 -5.514 -0.426 0.278 C19 J05 9 J05 C3 C10 C 0 1 Y N N -2.011 10.212 6.416 5.453 -0.892 0.861 C3 J05 10 J05 C4 C11 C 0 1 Y N N -2.901 10.971 7.132 5.980 -0.022 -0.077 C4 J05 11 J05 C5 C12 C 0 1 Y N N -3.949 11.631 6.560 5.282 0.246 -1.240 C5 J05 12 J05 C6 C13 C 0 1 Y N N -4.116 11.528 5.200 4.058 -0.356 -1.466 C6 J05 13 J05 C8 C14 C 0 1 N N N -3.386 10.714 2.966 2.200 -1.885 -0.777 C8 J05 14 J05 N10 N1 N 0 1 Y N N -5.842 10.357 2.493 1.042 -0.631 0.983 N10 J05 15 J05 N11 N2 N 0 1 Y N N -6.700 9.394 2.284 -0.017 0.083 1.133 N11 J05 16 J05 N15 N3 N 0 1 N N N -7.746 6.967 1.122 -3.089 0.011 0.059 N15 J05 17 J05 N9 N4 N 0 1 Y N N -4.578 9.865 2.655 1.130 -1.047 -0.232 N9 J05 18 J05 O1 O1 O 0 1 N N N -9.330 3.855 0.201 -7.225 1.545 0.834 O1 J05 19 J05 O18 O2 O 0 1 N N N -9.089 5.809 2.554 -4.552 1.562 -0.554 O18 J05 20 J05 O24 O3 O 0 1 N N N -10.807 4.803 -1.512 -7.262 0.605 -1.454 O24 J05 21 J05 S22 S1 S 0 1 N N N -9.706 4.974 -0.608 -7.069 0.447 -0.055 S22 J05 22 J05 BR7 BR1 BR 0 0 N N N -2.669 11.126 9.022 7.655 0.801 0.232 BR7 J05 23 J05 H1 H1 H 0 1 N N N -1.487 9.537 4.479 3.818 -2.172 1.367 H1 J05 24 J05 H2 H2 H 0 1 N N N -10.306 8.509 0.273 -6.308 -2.352 -0.268 H2 J05 25 J05 H3 H3 H 0 1 N N N -9.145 7.823 -0.915 -5.528 -1.473 -1.604 H3 J05 26 J05 H4 H4 H 0 1 N N N -10.911 7.580 -1.140 -4.533 -2.240 -0.343 H4 J05 27 J05 H5 H5 H 0 1 N N N -11.609 6.951 1.793 -4.495 -1.291 1.968 H5 J05 28 J05 H6 H6 H 0 1 N N N -12.171 6.013 0.368 -5.463 0.153 2.353 H6 J05 29 J05 H7 H7 H 0 1 N N N -11.334 5.178 1.720 -6.270 -1.403 2.043 H7 J05 30 J05 H8 H8 H 0 1 N N N -3.855 7.816 2.621 -0.171 -0.759 -1.957 H8 J05 31 J05 H9 H9 H 0 1 N N N -7.094 6.579 3.043 -1.993 1.786 0.274 H9 J05 32 J05 H10 H10 H 0 1 N N N -5.927 6.201 1.730 -2.020 1.110 -1.372 H10 J05 33 J05 H11 H11 H 0 1 N N N -1.200 9.697 6.909 5.998 -1.102 1.770 H11 J05 34 J05 H12 H12 H 0 1 N N N -4.629 12.218 7.160 5.693 0.925 -1.972 H12 J05 35 J05 H13 H13 H 0 1 N N N -4.943 12.029 4.719 3.513 -0.147 -2.374 H13 J05 36 J05 H14 H14 H 0 1 N N N -2.487 10.270 2.515 2.052 -2.012 -1.850 H14 J05 37 J05 H15 H15 H 0 1 N N N -3.537 11.726 2.563 2.182 -2.860 -0.290 H15 J05 38 J05 H16 H16 H 0 1 N N N -7.645 7.419 0.236 -2.929 -0.875 0.420 H16 J05 39 J05 O2 O4 O 0 1 N Y N -8.408 5.367 -1.478 -8.153 -0.534 0.366 O2 J05 40 J05 H17 H17 H 0 1 N N N -7.693 4.779 -1.265 -9.053 -0.201 0.244 H17 J05 41 # # 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 J05 O24 S22 DOUB N N 1 J05 S22 O1 DOUB N N 2 J05 S22 C19 SING N N 3 J05 C20 C19 SING N N 4 J05 C19 C21 SING N N 5 J05 C19 C16 SING N N 6 J05 N15 C16 SING N N 7 J05 N15 C14 SING N N 8 J05 C16 O18 DOUB N N 9 J05 C14 C12 SING N N 10 J05 N11 C12 SING Y N 11 J05 N11 N10 DOUB Y N 12 J05 C12 C13 DOUB Y N 13 J05 N10 N9 SING Y N 14 J05 C13 N9 SING Y N 15 J05 N9 C8 SING N N 16 J05 C8 C1 SING N N 17 J05 C1 C2 DOUB Y N 18 J05 C1 C6 SING Y N 19 J05 C2 C3 SING Y N 20 J05 C6 C5 DOUB Y N 21 J05 C3 C4 DOUB Y N 22 J05 C5 C4 SING Y N 23 J05 C4 BR7 SING N N 24 J05 C2 H1 SING N N 25 J05 C20 H2 SING N N 26 J05 C20 H3 SING N N 27 J05 C20 H4 SING N N 28 J05 C21 H5 SING N N 29 J05 C21 H6 SING N N 30 J05 C21 H7 SING N N 31 J05 C13 H8 SING N N 32 J05 C14 H9 SING N N 33 J05 C14 H10 SING N N 34 J05 C3 H11 SING N N 35 J05 C5 H12 SING N N 36 J05 C6 H13 SING N N 37 J05 C8 H14 SING N N 38 J05 C8 H15 SING N N 39 J05 N15 H16 SING N N 40 J05 S22 O2 SING N N 41 J05 O2 H17 SING N N 42 # # 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 J05 InChI InChI 1.03 "InChI=1S/C14H17BrN4O4S/c1-14(2,24(21,22)23)13(20)16-7-12-9-19(18-17-12)8-10-3-5-11(15)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,16,20)(H,21,22,23)" J05 InChIKey InChI 1.03 MXYSCNLKJAGAQI-UHFFFAOYSA-N J05 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C(=O)NCc1cn(Cc2ccc(Br)cc2)nn1)[S](O)(=O)=O" J05 SMILES CACTVS 3.385 "CC(C)(C(=O)NCc1cn(Cc2ccc(Br)cc2)nn1)[S](O)(=O)=O" J05 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C(=O)NCc1cn(nn1)Cc2ccc(cc2)Br)S(=O)(=O)O" J05 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C(=O)NCc1cn(nn1)Cc2ccc(cc2)Br)S(=O)(=O)O" # _pdbx_chem_comp_identifier.comp_id J05 _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 "1-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-2-methyl-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 J05 "Create component" 2019-01-08 EBI J05 "Other modification" 2019-01-08 EBI J05 "Initial release" 2020-03-25 RCSB ##