data_34K # _chem_comp.id 34K _chem_comp.name "(2E)-2-{2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H13 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 2014-06-16 _chem_comp.pdbx_modified_date 2014-09-05 _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 461.289 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 34K _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 4TQB _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 34K C15 C1 C 0 1 Y N N -1.582 2.073 3.495 3.149 0.864 0.015 C15 34K 1 34K C17 C2 C 0 1 Y N N 0.122 1.482 5.088 4.484 -1.125 0.179 C17 34K 2 34K C20 C3 C 0 1 Y N N 0.611 3.067 3.341 5.541 1.005 -0.147 C20 34K 3 34K C21 C4 C 0 1 Y N N -0.689 2.935 2.875 4.307 1.623 -0.149 C21 34K 4 34K C22 C5 C 0 1 Y N N -3.916 1.359 3.748 1.676 2.851 -0.147 C22 34K 5 34K C24 C6 C 0 1 N N N -8.957 2.853 -0.446 -5.138 2.161 0.305 C24 34K 6 34K C28 C7 C 0 1 Y N N -5.509 0.654 -3.748 -4.277 -1.250 -2.687 C28 34K 7 34K C01 C8 C 0 1 Y N N -6.433 0.520 -4.766 -4.510 -2.604 -2.532 C01 34K 8 34K C02 C9 C 0 1 Y N N -7.504 1.398 -4.858 -4.626 -3.145 -1.266 C02 34K 9 34K C03 C10 C 0 1 Y N N -7.664 2.415 -3.930 -4.508 -2.332 -0.153 C03 34K 10 34K N04 N1 N 0 1 N N N -8.800 3.318 -4.052 -4.632 -2.911 1.203 N04 34K 11 34K O05 O1 O 0 1 N N N -8.662 4.548 -4.018 -4.740 -4.117 1.343 O05 34K 12 34K O06 O2 O 0 1 N N N -9.917 2.871 -4.188 -4.627 -2.183 2.179 O06 34K 13 34K C07 C11 C 0 1 Y N N -6.725 2.547 -2.903 -4.275 -0.979 -0.308 C07 34K 14 34K C08 C12 C 0 1 N N N -6.847 3.644 -1.838 -4.147 -0.093 0.904 C08 34K 15 34K C09 C13 C 0 1 N N N -7.425 3.089 -0.534 -3.992 1.340 0.465 C09 34K 16 34K N10 N2 N 0 1 N N N -6.676 2.814 0.521 -2.804 1.827 0.231 N10 34K 17 34K N11 N3 N 0 1 N N N -5.311 2.996 0.507 -1.684 0.987 0.270 N11 34K 18 34K C12 C14 C 0 1 Y N N -4.617 2.492 1.612 -0.412 1.521 0.134 C12 34K 19 34K N13 N4 N 0 1 Y N N -3.306 2.613 1.892 0.693 0.841 0.154 N13 34K 20 34K C14 C15 C 0 1 Y N N -2.916 1.994 3.019 1.820 1.521 0.008 C14 34K 21 34K C16 C16 C 0 1 Y N N -1.184 1.350 4.617 3.246 -0.517 0.180 C16 34K 22 34K C18 C17 C 0 1 Y N N 1.011 2.338 4.455 5.630 -0.366 0.016 C18 34K 23 34K S23 S1 S 0 1 Y N N -5.375 1.578 2.852 -0.044 3.228 -0.090 S23 34K 24 34K O25 O3 O 0 1 N N N -9.450 2.266 0.551 -4.995 3.470 0.012 O25 34K 25 34K O26 O4 O 0 1 N N N -9.694 3.250 -1.388 -6.250 1.684 0.432 O26 34K 26 34K C27 C18 C 0 1 Y N N -5.660 1.669 -2.816 -4.160 -0.438 -1.575 C27 34K 27 34K BR1 BR1 BR 0 0 N N N 2.798 2.532 5.102 7.325 -1.206 0.018 BR1 34K 28 34K H171 H1 H 0 0 N N N 0.443 0.915 5.950 4.560 -2.195 0.307 H171 34K 29 34K H201 H2 H 0 0 N N N 1.305 3.729 2.844 6.438 1.593 -0.274 H201 34K 30 34K H211 H3 H 0 0 N N N -1.010 3.510 2.019 4.238 2.693 -0.277 H211 34K 31 34K H221 H4 H 0 0 N N N -3.803 0.835 4.685 2.477 3.563 -0.279 H221 34K 32 34K H281 H5 H 0 0 N N N -4.674 -0.028 -3.679 -4.182 -0.828 -3.677 H281 34K 33 34K H011 H6 H 0 0 N N N -6.322 -0.271 -5.493 -4.602 -3.239 -3.401 H011 34K 34 34K H021 H7 H 0 0 N N N -8.219 1.288 -5.660 -4.809 -4.202 -1.145 H021 34K 35 34K H081 H8 H 0 0 N N N -5.850 4.063 -1.639 -5.040 -0.189 1.521 H081 34K 36 34K H082 H9 H 0 0 N N N -7.509 4.437 -2.215 -3.272 -0.392 1.482 H082 34K 37 34K H111 H10 H 0 0 N N N -4.845 3.460 -0.246 -1.798 0.031 0.392 H111 34K 38 34K H161 H11 H 0 0 N N N -1.880 0.693 5.118 2.352 -1.110 0.307 H161 34K 39 34K H1 H12 H 0 1 N N N -10.392 2.198 0.445 -5.832 3.947 -0.078 H1 34K 40 34K H271 H13 H 0 0 N N N -4.941 1.775 -2.017 -3.973 0.619 -1.696 H271 34K 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 34K C02 C01 DOUB Y N 1 34K C02 C03 SING Y N 2 34K C01 C28 SING Y N 3 34K O06 N04 DOUB N N 4 34K N04 O05 DOUB N N 5 34K N04 C03 SING N N 6 34K C03 C07 DOUB Y N 7 34K C28 C27 DOUB Y N 8 34K C07 C27 SING Y N 9 34K C07 C08 SING N N 10 34K C08 C09 SING N N 11 34K O26 C24 DOUB N N 12 34K C09 C24 SING N N 13 34K C09 N10 DOUB N E 14 34K C24 O25 SING N N 15 34K N11 N10 SING N N 16 34K N11 C12 SING N N 17 34K C12 N13 DOUB Y N 18 34K C12 S23 SING Y N 19 34K N13 C14 SING Y N 20 34K S23 C22 SING Y N 21 34K C21 C20 DOUB Y N 22 34K C21 C15 SING Y N 23 34K C14 C15 SING N N 24 34K C14 C22 DOUB Y N 25 34K C20 C18 SING Y N 26 34K C15 C16 DOUB Y N 27 34K C18 C17 DOUB Y N 28 34K C18 BR1 SING N N 29 34K C16 C17 SING Y N 30 34K C17 H171 SING N N 31 34K C20 H201 SING N N 32 34K C21 H211 SING N N 33 34K C22 H221 SING N N 34 34K C28 H281 SING N N 35 34K C01 H011 SING N N 36 34K C02 H021 SING N N 37 34K C08 H081 SING N N 38 34K C08 H082 SING N N 39 34K N11 H111 SING N N 40 34K C16 H161 SING N N 41 34K O25 H1 SING N N 42 34K C27 H271 SING N N 43 # 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 34K SMILES ACDLabs 12.01 "O=N(=O)c1ccccc1CC(=N/Nc2nc(cs2)c3ccc(Br)cc3)\C(=O)O" 34K InChI InChI 1.03 "InChI=1S/C18H13BrN4O4S/c19-13-7-5-11(6-8-13)15-10-28-18(20-15)22-21-14(17(24)25)9-12-3-1-2-4-16(12)23(26)27/h1-8,10H,9H2,(H,20,22)(H,24,25)/b21-14+" 34K InChIKey InChI 1.03 OHRDQFFRIALSLB-KGENOOAVSA-N 34K SMILES_CANONICAL CACTVS 3.385 "OC(=O)\C(Cc1ccccc1[N](=O)=O)=N\Nc2scc(n2)c3ccc(Br)cc3" 34K SMILES CACTVS 3.385 "OC(=O)C(Cc1ccccc1[N](=O)=O)=NNc2scc(n2)c3ccc(Br)cc3" 34K SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)C/C(=N\Nc2nc(cs2)c3ccc(cc3)Br)/C(=O)O)N(=O)=O" 34K SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)CC(=NNc2nc(cs2)c3ccc(cc3)Br)C(=O)O)N(=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 34K "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-2-{2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid" 34K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2E)-2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic 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 34K "Create component" 2014-06-16 RCSB 34K "Initial release" 2014-08-13 RCSB 34K "Modify descriptor" 2014-09-05 RCSB #