data_5E0
# 
_chem_comp.id                                    5E0 
_chem_comp.name                                  "5-[(2R)-2-amino-2-carboxyethyl]-1-phenyl-1H-pyrazole-3-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H13 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                        275.260 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5E0 
_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        5DEX 
_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 
5E0 C10 C1  C 0 1 Y N N -17.502 20.327 -12.906 -0.017 -2.649 -0.844 C10 5E0 1  
5E0 C13 C2  C 0 1 Y N N -18.414 19.390 -15.330 -1.922 -2.961 1.141  C13 5E0 2  
5E0 C14 C3  C 0 1 Y N N -19.266 19.442 -14.244 -1.067 -1.877 1.176  C14 5E0 3  
5E0 C15 C4  C 0 1 N N N -20.669 21.743 -8.881  3.982  0.871  -0.063 C15 5E0 4  
5E0 N01 N1  N 0 1 N N N -20.857 15.392 -11.862 -1.819 0.575  -1.460 N01 5E0 5  
5E0 C02 C5  C 0 1 N N R -20.771 16.587 -11.105 -1.651 1.676  -0.502 C02 5E0 6  
5E0 C03 C6  C 0 1 N N N -20.910 17.752 -12.046 -1.007 1.143  0.779  C03 5E0 7  
5E0 C04 C7  C 0 1 Y N N -20.523 19.071 -11.420 0.388  0.660  0.477  C04 5E0 8  
5E0 C05 C8  C 0 1 Y N N -21.091 19.559 -10.220 1.507  1.420  0.423  C05 5E0 9  
5E0 C06 C9  C 0 1 Y N N -20.440 20.799 -10.030 2.558  0.525  0.109  C06 5E0 10 
5E0 N07 N2  N 0 1 Y N N -19.595 20.974 -11.030 2.025  -0.676 -0.003 N07 5E0 11 
5E0 N08 N3  N 0 1 Y N N -19.641 19.974 -11.861 0.760  -0.620 0.215  N08 5E0 12 
5E0 C09 C10 C 0 1 Y N N -18.814 19.906 -13.021 -0.110 -1.718 0.182  C09 5E0 13 
5E0 C11 C11 C 0 1 Y N N -16.650 20.282 -13.992 -0.879 -3.727 -0.876 C11 5E0 14 
5E0 C12 C12 C 0 1 Y N N -17.105 19.811 -15.204 -1.830 -3.884 0.115  C12 5E0 15 
5E0 O16 O1  O 0 1 N N N -19.890 22.713 -8.706  4.347  2.023  0.066  O16 5E0 16 
5E0 O17 O2  O 0 1 N N N -21.632 21.542 -8.099  4.878  -0.090 -0.363 O17 5E0 17 
5E0 C18 C13 C 0 1 N N N -19.419 16.637 -10.449 -2.997 2.270  -0.178 C18 5E0 18 
5E0 O19 O3  O 0 1 N N N -18.455 17.162 -11.059 -4.004 1.634  -0.383 O19 5E0 19 
5E0 O20 O4  O 0 1 N N N -19.253 16.138 -9.308  -3.079 3.507  0.337  O20 5E0 20 
5E0 H1  H1  H 0 1 N N N -17.140 20.695 -11.957 0.726  -2.527 -1.618 H1  5E0 21 
5E0 H2  H2  H 0 1 N N N -18.772 19.019 -16.279 -2.667 -3.086 1.913  H2  5E0 22 
5E0 H3  H3  H 0 1 N N N -20.291 19.119 -14.350 -1.139 -1.157 1.977  H3  5E0 23 
5E0 H4  H4  H 0 1 N N N -20.767 14.604 -11.253 -2.409 -0.149 -1.079 H4  5E0 24 
5E0 H5  H5  H 0 1 N N N -21.742 15.355 -12.326 -2.183 0.913  -2.339 H5  5E0 25 
5E0 H7  H7  H 0 1 N N N -21.560 16.629 -10.339 -1.011 2.443  -0.938 H7  5E0 26 
5E0 H8  H8  H 0 1 N N N -21.958 17.814 -12.373 -0.964 1.939  1.523  H8  5E0 27 
5E0 H9  H9  H 0 1 N N N -20.264 17.576 -12.918 -1.602 0.316  1.168  H9  5E0 28 
5E0 H10 H10 H 0 1 N N N -21.842 19.095 -9.598  1.582  2.485  0.585  H10 5E0 29 
5E0 H11 H11 H 0 1 N N N -15.628 20.616 -13.891 -0.810 -4.450 -1.676 H11 5E0 30 
5E0 H12 H12 H 0 1 N N N -16.439 19.771 -16.054 -2.500 -4.730 0.090  H12 5E0 31 
5E0 H13 H13 H 0 1 N N N -21.638 22.211 -7.424  5.799  0.186  -0.466 H13 5E0 32 
5E0 H14 H14 H 0 1 N N N -18.345 16.237 -9.047  -3.964 3.846  0.529  H14 5E0 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 
5E0 C13 C12 DOUB Y N 1  
5E0 C13 C14 SING Y N 2  
5E0 C12 C11 SING Y N 3  
5E0 C14 C09 DOUB Y N 4  
5E0 C11 C10 DOUB Y N 5  
5E0 C09 C10 SING Y N 6  
5E0 C09 N08 SING N N 7  
5E0 C03 C04 SING N N 8  
5E0 C03 C02 SING N N 9  
5E0 N01 C02 SING N N 10 
5E0 N08 C04 SING Y N 11 
5E0 N08 N07 SING Y N 12 
5E0 C04 C05 DOUB Y N 13 
5E0 C02 C18 SING N N 14 
5E0 O19 C18 DOUB N N 15 
5E0 N07 C06 DOUB Y N 16 
5E0 C18 O20 SING N N 17 
5E0 C05 C06 SING Y N 18 
5E0 C06 C15 SING N N 19 
5E0 C15 O16 DOUB N N 20 
5E0 C15 O17 SING N N 21 
5E0 C10 H1  SING N N 22 
5E0 C13 H2  SING N N 23 
5E0 C14 H3  SING N N 24 
5E0 N01 H4  SING N N 25 
5E0 N01 H5  SING N N 26 
5E0 C02 H7  SING N N 27 
5E0 C03 H8  SING N N 28 
5E0 C03 H9  SING N N 29 
5E0 C05 H10 SING N N 30 
5E0 C11 H11 SING N N 31 
5E0 C12 H12 SING N N 32 
5E0 O17 H13 SING N N 33 
5E0 O20 H14 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 
5E0 SMILES           ACDLabs              12.01 "c1c(cccc1)n2c(CC(N)C(O)=O)cc(C(=O)O)n2"                                                                                      
5E0 InChI            InChI                1.03  "InChI=1S/C13H13N3O4/c14-10(12(17)18)6-9-7-11(13(19)20)15-16(9)8-4-2-1-3-5-8/h1-5,7,10H,6,14H2,(H,17,18)(H,19,20)/t10-/m1/s1" 
5E0 InChIKey         InChI                1.03  MAXWODHGWOEWBN-SNVBAGLBSA-N                                                                                                   
5E0 SMILES_CANONICAL CACTVS               3.385 "N[C@H](Cc1cc(nn1c2ccccc2)C(O)=O)C(O)=O"                                                                                      
5E0 SMILES           CACTVS               3.385 "N[CH](Cc1cc(nn1c2ccccc2)C(O)=O)C(O)=O"                                                                                       
5E0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)n2c(cc(n2)C(=O)O)C[C@H](C(=O)O)N"                                                                                  
5E0 SMILES           "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)n2c(cc(n2)C(=O)O)CC(C(=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 
5E0 "SYSTEMATIC NAME" ACDLabs              12.01 "5-[(2R)-2-amino-2-carboxyethyl]-1-phenyl-1H-pyrazole-3-carboxylic acid"                  
5E0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-[(2R)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-1-phenyl-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 
5E0 "Create component" 2015-09-14 RCSB 
5E0 "Initial release"  2016-09-14 RCSB 
# 
