data_34J # _chem_comp.id 34J _chem_comp.name "(2S)-3-(4-amino-3-nitrophenyl)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinyl}propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 Cl2 N5 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 468.314 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 34J _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 4TQC _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 34J C10 C1 C 0 1 Y N N -6.095 3.311 2.726 -0.324 -1.228 0.536 C10 34J 1 34J C13 C2 C 0 1 Y N N -3.192 2.951 4.707 -3.780 -0.146 0.751 C13 34J 2 34J C15 C3 C 0 1 Y N N -0.830 3.152 4.264 -5.992 0.461 1.463 C15 34J 3 34J C20 C4 C 0 1 Y N N -2.907 2.864 6.071 -4.115 0.185 -0.562 C20 34J 4 34J C21 C5 C 0 1 Y N N -5.441 2.264 4.971 -2.049 -0.971 2.318 C21 34J 5 34J C26 C6 C 0 1 Y N N -6.504 2.362 -1.799 4.962 0.529 -0.569 C26 34J 6 34J CL17 CL1 CL 0 0 N N N 1.054 3.137 6.169 -7.921 1.344 -0.218 CL17 34J 7 34J CL19 CL2 CL 0 0 N N N -1.208 2.818 8.227 -5.802 1.057 -2.487 CL19 34J 8 34J N01 N1 N 0 1 N N N -6.298 0.276 -4.914 4.834 3.507 1.580 N01 34J 9 34J C02 C7 C 0 1 Y N N -6.699 1.295 -3.956 4.712 2.184 1.148 C02 34J 10 34J C03 C8 C 0 1 Y N N -7.691 2.196 -4.304 4.220 1.213 2.010 C03 34J 11 34J C04 C9 C 0 1 Y N N -8.090 3.178 -3.406 4.106 -0.095 1.581 C04 34J 12 34J C05 C10 C 0 1 Y N N -7.493 3.259 -2.153 4.477 -0.437 0.294 C05 34J 13 34J C06 C11 C 0 1 N N N -7.944 4.350 -1.153 4.350 -1.865 -0.171 C06 34J 14 34J C07 C12 C 0 1 N N S -8.676 3.881 0.118 2.966 -2.081 -0.785 C07 34J 15 34J N08 N2 N 0 1 N N N -8.004 3.494 1.226 1.939 -1.918 0.253 N08 34J 16 34J N09 N3 N 0 1 N N N -6.766 3.825 1.475 0.772 -1.450 -0.282 N09 34J 17 34J N11 N4 N 0 1 Y N N -4.804 3.440 3.071 -1.478 -0.787 0.138 N11 34J 18 34J C12 C13 C 0 1 Y N N -4.429 2.894 4.264 -2.419 -0.640 1.069 C12 34J 19 34J C14 C14 C 0 1 Y N N -2.148 3.093 3.819 -4.728 -0.004 1.763 C14 34J 20 34J C16 C15 C 0 1 Y N N -0.553 3.067 5.605 -6.323 0.778 0.156 C16 34J 21 34J C18 C16 C 0 1 Y N N -1.592 2.924 6.505 -5.384 0.645 -0.853 C18 34J 22 34J S22 S1 S 0 1 Y N N -6.851 2.446 3.995 -0.371 -1.507 2.274 S22 34J 23 34J C23 C17 C 0 1 N N N -10.089 3.430 -0.058 2.882 -3.472 -1.359 C23 34J 24 34J O24 O1 O 0 1 N N N -10.669 2.742 0.825 3.730 -3.849 -2.330 O24 34J 25 34J O25 O2 O 0 1 N N N -10.726 3.760 -1.151 2.053 -4.247 -0.947 O25 34J 26 34J C27 C18 C 0 1 Y N N -6.099 1.375 -2.700 5.083 1.838 -0.145 C27 34J 27 34J N28 N5 N 0 1 N N N -5.043 0.424 -2.305 5.609 2.869 -1.067 N28 34J 28 34J O29 O3 O 0 1 N N N -4.811 -0.627 -3.022 6.333 3.753 -0.644 O29 34J 29 34J O30 O4 O 0 1 N N N -4.358 0.632 -1.252 5.317 2.835 -2.249 O30 34J 30 34J H151 H1 H 0 0 N N N -0.025 3.265 3.553 -6.728 0.567 2.246 H151 34J 31 34J H201 H2 H 0 0 N N N -3.709 2.750 6.786 -3.383 0.081 -1.349 H201 34J 32 34J H211 H3 H 0 0 N N N -5.363 1.767 5.927 -2.672 -0.918 3.198 H211 34J 33 34J H261 H4 H 0 0 N N N -6.043 2.424 -0.824 5.251 0.259 -1.574 H261 34J 34 34J H011 H5 H 0 0 N N N -5.578 -0.292 -4.516 5.069 4.204 0.948 H011 34J 35 34J H012 H6 H 0 0 N N N -7.086 -0.296 -5.141 4.682 3.729 2.512 H012 34J 36 34J H031 H7 H 0 0 N N N -8.156 2.135 -5.277 3.931 1.479 3.016 H031 34J 37 34J H041 H8 H 0 0 N N N -8.864 3.879 -3.681 3.724 -0.851 2.251 H041 34J 38 34J H062 H9 H 0 0 N N N -7.045 4.898 -0.834 5.116 -2.073 -0.919 H062 34J 39 34J H061 H10 H 0 0 N N N -8.619 5.033 -1.690 4.480 -2.536 0.678 H061 34J 40 34J H1 H11 H 0 1 N N N -8.927 4.891 0.475 2.801 -1.350 -1.577 H1 34J 41 34J H2 H12 H 0 1 N N N -8.538 3.833 2.001 1.788 -2.782 0.751 H2 34J 42 34J H091 H13 H 0 0 N N N -6.219 3.508 0.700 0.711 -1.274 -1.233 H091 34J 43 34J H141 H14 H 0 0 N N N -2.355 3.160 2.761 -4.474 -0.259 2.781 H141 34J 44 34J H3 H15 H 0 1 N N N -11.556 2.548 0.544 3.638 -4.750 -2.667 H3 34J 45 # 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 34J N01 C02 SING N N 1 34J C03 C02 DOUB Y N 2 34J C03 C04 SING Y N 3 34J C02 C27 SING Y N 4 34J C04 C05 DOUB Y N 5 34J O29 N28 DOUB N N 6 34J C27 N28 SING N N 7 34J C27 C26 DOUB Y N 8 34J N28 O30 DOUB N N 9 34J C05 C26 SING Y N 10 34J C05 C06 SING N N 11 34J C06 C07 SING N N 12 34J O25 C23 DOUB N N 13 34J C23 C07 SING N N 14 34J C23 O24 SING N N 15 34J C07 N08 SING N N 16 34J N08 N09 SING N N 17 34J N09 C10 SING N N 18 34J C10 N11 DOUB Y N 19 34J C10 S22 SING Y N 20 34J N11 C12 SING Y N 21 34J C14 C15 DOUB Y N 22 34J C14 C13 SING Y N 23 34J S22 C21 SING Y N 24 34J C12 C13 SING N N 25 34J C12 C21 DOUB Y N 26 34J C15 C16 SING Y N 27 34J C13 C20 DOUB Y N 28 34J C16 CL17 SING N N 29 34J C16 C18 DOUB Y N 30 34J C20 C18 SING Y N 31 34J C18 CL19 SING N N 32 34J C15 H151 SING N N 33 34J C20 H201 SING N N 34 34J C21 H211 SING N N 35 34J C26 H261 SING N N 36 34J N01 H011 SING N N 37 34J N01 H012 SING N N 38 34J C03 H031 SING N N 39 34J C04 H041 SING N N 40 34J C06 H062 SING N N 41 34J C06 H061 SING N N 42 34J C07 H1 SING N N 43 34J N08 H2 SING N N 44 34J N09 H091 SING N N 45 34J C14 H141 SING N N 46 34J O24 H3 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 34J SMILES ACDLabs 12.01 "O=N(=O)c1c(N)ccc(c1)CC(NNc2nc(cs2)c3ccc(Cl)c(Cl)c3)C(=O)O" 34J InChI InChI 1.03 "InChI=1S/C18H15Cl2N5O4S/c19-11-3-2-10(7-12(11)20)15-8-30-18(22-15)24-23-14(17(26)27)5-9-1-4-13(21)16(6-9)25(28)29/h1-4,6-8,14,23H,5,21H2,(H,22,24)(H,26,27)/t14-/m0/s1" 34J InChIKey InChI 1.03 XPSGVIWZSZWGCS-AWEZNQCLSA-N 34J SMILES_CANONICAL CACTVS 3.385 "Nc1ccc(C[C@H](NNc2scc(n2)c3ccc(Cl)c(Cl)c3)C(O)=O)cc1[N](=O)=O" 34J SMILES CACTVS 3.385 "Nc1ccc(C[CH](NNc2scc(n2)c3ccc(Cl)c(Cl)c3)C(O)=O)cc1[N](=O)=O" 34J SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1C[C@@H](C(=O)O)NNc2nc(cs2)c3ccc(c(c3)Cl)Cl)N(=O)=O)N" 34J SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1CC(C(=O)O)NNc2nc(cs2)c3ccc(c(c3)Cl)Cl)N(=O)=O)N" # 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 34J "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-3-(4-amino-3-nitrophenyl)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinyl}propanoic acid" 34J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-3-(4-azanyl-3-nitro-phenyl)-2-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinyl]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 34J "Create component" 2014-06-16 RCSB 34J "Initial release" 2014-08-13 RCSB 34J "Modify descriptor" 2014-09-05 RCSB #