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 
# 
