data_5DX # _chem_comp.id 5DX _chem_comp.name "5-[(2R)-2-amino-2-carboxyethyl]-1-(4-bromophenyl)-1H-pyrazole-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 Br N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-14 _chem_comp.pdbx_modified_date 2016-09-09 _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 354.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5DX _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 5DDN _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 5DX C01 C1 C 0 1 N N N 19.659 102.715 377.060 1.326 -3.950 0.179 C01 5DX 1 5DX O02 O1 O 0 1 N N N 19.200 101.586 377.418 2.262 -4.771 -0.323 O02 5DX 2 5DX O03 O2 O 0 1 N N N 19.129 103.189 376.022 0.207 -4.360 0.378 O03 5DX 3 5DX C04 C2 C 0 1 N N N 21.237 108.598 375.598 4.474 2.437 0.057 C04 5DX 4 5DX O05 O3 O 0 1 N N N 22.115 108.271 374.741 5.610 2.029 -0.081 O05 5DX 5 5DX O06 O4 O 0 1 N N N 20.536 109.627 375.483 4.256 3.731 0.364 O06 5DX 6 5DX BR7 BR1 BR 0 0 N N N 15.061 107.241 382.305 -4.724 0.676 -0.017 BR7 5DX 7 5DX C08 C3 C 0 1 Y N N 18.800 106.181 380.634 -0.785 0.099 -1.156 C08 5DX 8 5DX C09 C4 C 0 1 Y N N 17.690 106.224 381.469 -2.165 0.075 -1.109 C09 5DX 9 5DX C10 C5 C 0 1 Y N N 16.653 107.120 381.201 -2.834 0.711 -0.078 C10 5DX 10 5DX C11 C6 C 0 1 Y N N 16.746 107.944 380.086 -2.123 1.372 0.907 C11 5DX 11 5DX C12 C7 C 0 1 Y N N 17.836 107.880 379.253 -0.743 1.399 0.865 C12 5DX 12 5DX C13 C8 C 0 1 Y N N 18.892 107.027 379.530 -0.069 0.758 -0.166 C13 5DX 13 5DX N14 N1 N 0 1 N N N 21.156 102.497 378.897 0.688 -1.977 1.446 N14 5DX 14 5DX C15 C9 C 0 1 N N R 20.826 103.370 377.826 1.673 -2.519 0.501 C15 5DX 15 5DX C16 C10 C 0 1 N N N 20.651 104.603 378.686 1.656 -1.689 -0.785 C16 5DX 16 5DX C17 C11 C 0 1 Y N N 21.314 106.370 376.932 3.404 0.140 -0.435 C17 5DX 17 5DX C18 C12 C 0 1 Y N N 20.578 105.967 378.062 2.121 -0.288 -0.484 C18 5DX 18 5DX N19 N2 N 0 1 Y N N 19.875 107.025 378.503 1.331 0.784 -0.212 N19 5DX 19 5DX N20 N3 N 0 1 Y N N 19.984 108.011 377.658 2.056 1.824 -0.002 N20 5DX 20 5DX C21 C13 C 0 1 Y N N 20.857 107.694 376.726 3.333 1.517 -0.113 C21 5DX 21 5DX H1 H1 H 0 1 N N N 18.523 101.312 376.810 1.992 -5.680 -0.514 H1 5DX 22 5DX H2 H2 H 0 1 N N N 20.773 110.084 374.685 5.035 4.295 0.466 H2 5DX 23 5DX H3 H3 H 0 1 N N N 19.599 105.485 380.842 -0.263 -0.397 -1.961 H3 5DX 24 5DX H4 H4 H 0 1 N N N 17.630 105.566 382.323 -2.722 -0.441 -1.877 H4 5DX 25 5DX H5 H5 H 0 1 N N N 15.951 108.643 379.872 -2.648 1.868 1.711 H5 5DX 26 5DX H6 H6 H 0 1 N N N 17.870 108.502 378.371 -0.189 1.913 1.636 H6 5DX 27 5DX H7 H7 H 0 1 N N N 21.913 102.885 379.423 -0.242 -2.005 1.055 H7 5DX 28 5DX H8 H8 H 0 1 N N N 20.360 102.384 379.492 0.725 -2.467 2.327 H8 5DX 29 5DX H10 H10 H 0 1 N N N 21.680 103.507 377.146 2.666 -2.477 0.947 H10 5DX 30 5DX H11 H11 H 0 1 N N N 19.716 104.464 379.249 2.321 -2.143 -1.519 H11 5DX 31 5DX H12 H12 H 0 1 N N N 21.500 104.622 379.385 0.642 -1.658 -1.184 H12 5DX 32 5DX H13 H13 H 0 1 N N N 22.043 105.810 376.365 4.295 -0.447 -0.601 H13 5DX 33 # 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 5DX O05 C04 DOUB N N 1 5DX O06 C04 SING N N 2 5DX C04 C21 SING N N 3 5DX O03 C01 DOUB N N 4 5DX C21 C17 SING Y N 5 5DX C21 N20 DOUB Y N 6 5DX C17 C18 DOUB Y N 7 5DX C01 O02 SING N N 8 5DX C01 C15 SING N N 9 5DX N20 N19 SING Y N 10 5DX C15 C16 SING N N 11 5DX C15 N14 SING N N 12 5DX C18 N19 SING Y N 13 5DX C18 C16 SING N N 14 5DX N19 C13 SING N N 15 5DX C12 C13 DOUB Y N 16 5DX C12 C11 SING Y N 17 5DX C13 C08 SING Y N 18 5DX C11 C10 DOUB Y N 19 5DX C08 C09 DOUB Y N 20 5DX C10 C09 SING Y N 21 5DX C10 BR7 SING N N 22 5DX O02 H1 SING N N 23 5DX O06 H2 SING N N 24 5DX C08 H3 SING N N 25 5DX C09 H4 SING N N 26 5DX C11 H5 SING N N 27 5DX C12 H6 SING N N 28 5DX N14 H7 SING N N 29 5DX N14 H8 SING N N 30 5DX C15 H10 SING N N 31 5DX C16 H11 SING N N 32 5DX C16 H12 SING N N 33 5DX C17 H13 SING N N 34 # 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 5DX SMILES ACDLabs 12.01 "C(O)(C(N)Cc2cc(C(=O)O)nn2c1ccc(Br)cc1)=O" 5DX InChI InChI 1.03 "InChI=1S/C13H12BrN3O4/c14-7-1-3-8(4-2-7)17-9(5-10(15)12(18)19)6-11(16-17)13(20)21/h1-4,6,10H,5,15H2,(H,18,19)(H,20,21)/t10-/m1/s1" 5DX InChIKey InChI 1.03 KFJXVGGNUUTBNX-SNVBAGLBSA-N 5DX SMILES_CANONICAL CACTVS 3.385 "N[C@H](Cc1cc(nn1c2ccc(Br)cc2)C(O)=O)C(O)=O" 5DX SMILES CACTVS 3.385 "N[CH](Cc1cc(nn1c2ccc(Br)cc2)C(O)=O)C(O)=O" 5DX SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1n2c(cc(n2)C(=O)O)C[C@H](C(=O)O)N)Br" 5DX SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1n2c(cc(n2)C(=O)O)CC(C(=O)O)N)Br" # 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 5DX "SYSTEMATIC NAME" ACDLabs 12.01 "5-[(2R)-2-amino-2-carboxyethyl]-1-(4-bromophenyl)-1H-pyrazole-3-carboxylic acid" 5DX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-[(2R)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-1-(4-bromophenyl)pyrazole-3-carboxylic 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 5DX "Create component" 2015-09-14 RCSB 5DX "Initial release" 2016-09-14 RCSB #