data_142
# 
_chem_comp.id                                    142 
_chem_comp.name                                  CARBIDOPA 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "KINSON, 3-(3,4-DIHYDROXY-PHENYL)-2-HYDRAZINO-2-METHYL-PROPIONIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-08-23 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        226.229 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     142 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1JS3 
_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 
142 NN   NN   N 0 1 N N N 53.794 13.735 84.159 0.536  -0.689 3.307  NN   142 1  
142 N    N    N 0 1 N N N 52.785 14.745 84.228 0.293  0.430  4.202  N    142 2  
142 CA   CA   C 0 1 N N S 53.360 12.564 83.831 0.439  -0.166 1.939  CA   142 3  
142 CB   CB   C 0 1 N N N 52.451 12.565 82.568 0.686  -1.298 0.940  CB   142 4  
142 CB1  CB1  C 0 1 N N N 52.573 11.981 85.019 1.487  0.930  1.736  CB1  142 5  
142 CG   CG   C 0 1 Y N N 51.006 13.050 82.719 0.586  -0.761 -0.463 CG   142 6  
142 CD1  CD1  C 0 1 Y N N 50.636 14.316 82.249 -0.630 -0.767 -1.119 CD1  142 7  
142 CE1  CE1  C 0 1 Y N N 49.339 14.808 82.394 -0.725 -0.269 -2.408 CE1  142 8  
142 CD2  CD2  C 0 1 Y N N 50.020 12.271 83.350 1.713  -0.268 -1.095 CD2  142 9  
142 CE2  CE2  C 0 1 Y N N 48.690 12.757 83.510 1.626  0.225  -2.383 CE2  142 10 
142 CZ   CZ   C 0 1 Y N N 48.367 14.041 83.019 0.408  0.227  -3.044 CZ   142 11 
142 OH   OH   O 0 1 N N N 47.099 14.587 83.132 0.322  0.712  -4.312 OH   142 12 
142 OE1  OE1  O 0 1 N N N 48.997 16.064 81.924 -1.922 -0.269 -3.053 OE1  142 13 
142 C    C    C 0 1 N N N 54.566 11.691 83.518 -0.936 0.407  1.717  C    142 14 
142 O    O    O 0 1 N N N 54.556 10.466 83.814 -1.091 1.324  0.946  O    142 15 
142 OXT  OXT  O 0 1 N N N 55.589 12.329 83.183 -1.989 -0.101 2.376  OXT  142 16 
142 HNN  HNN  H 0 1 N N N 54.310 13.688 85.037 -0.233 -1.330 3.428  HNN  142 17 
142 HN1  1HN  H 0 1 N N N 53.127 15.670 84.487 0.360  0.070  5.142  HN1  142 18 
142 HN2  2HN  H 0 1 N N N 52.035 14.455 84.856 1.063  1.070  4.081  HN2  142 19 
142 HB1  1HB  H 0 1 N N N 52.949 13.150 81.760 1.681  -1.713 1.100  HB1  142 20 
142 HB2  2HB  H 0 1 N N N 52.448 11.544 82.120 -0.060 -2.079 1.084  HB2  142 21 
142 HB11 1HB1 H 0 0 N N N 52.198 10.969 84.735 2.482  0.515  1.896  HB11 142 22 
142 HB12 2HB1 H 0 0 N N N 53.169 11.967 85.960 1.414  1.318  0.720  HB12 142 23 
142 HB13 3HB1 H 0 0 N N N 51.756 12.657 85.364 1.311  1.737  2.447  HB13 142 24 
142 HD1  HD1  H 0 1 N N N 51.390 14.945 81.748 -1.509 -1.152 -0.623 HD1  142 25 
142 HD2  HD2  H 0 1 N N N 50.292 11.269 83.722 2.663  -0.269 -0.581 HD2  142 26 
142 HE2  HE2  H 0 1 N N N 47.918 12.145 84.008 2.508  0.610  -2.875 HE2  142 27 
142 HH   HH   H 0 1 N N N 46.433 14.061 83.560 0.484  -0.031 -4.908 HH   142 28 
142 HE1  HE1  H 0 1 N N N 48.113 16.399 82.022 -1.988 -1.112 -3.521 HE1  142 29 
142 HOX  HOX  H 0 1 N N N 56.342 11.783 82.987 -2.872 0.266  2.234  HOX  142 30 
# 
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 
142 NN  N    SING N N 1  
142 NN  CA   SING N N 2  
142 NN  HNN  SING N N 3  
142 N   HN1  SING N N 4  
142 N   HN2  SING N N 5  
142 CA  CB   SING N N 6  
142 CA  CB1  SING N N 7  
142 CA  C    SING N N 8  
142 CB  CG   SING N N 9  
142 CB  HB1  SING N N 10 
142 CB  HB2  SING N N 11 
142 CB1 HB11 SING N N 12 
142 CB1 HB12 SING N N 13 
142 CB1 HB13 SING N N 14 
142 CG  CD1  DOUB Y N 15 
142 CG  CD2  SING Y N 16 
142 CD1 CE1  SING Y N 17 
142 CD1 HD1  SING N N 18 
142 CE1 CZ   DOUB Y N 19 
142 CE1 OE1  SING N N 20 
142 CD2 CE2  DOUB Y N 21 
142 CD2 HD2  SING N N 22 
142 CE2 CZ   SING Y N 23 
142 CE2 HE2  SING N N 24 
142 CZ  OH   SING N N 25 
142 OH  HH   SING N N 26 
142 OE1 HE1  SING N N 27 
142 C   O    DOUB N N 28 
142 C   OXT  SING N N 29 
142 OXT HOX  SING N N 30 
# 
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 
142 SMILES           ACDLabs              10.04 O=C(O)C(NN)(Cc1cc(O)c(O)cc1)C                                                                                   
142 InChI            InChI                1.02b InChI=1/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1/f/h15H 
142 InChIKey         InChI                1.02b TZFNLOMSOLWIDK-GEPYNMGZDS                                                                                       
142 SMILES_CANONICAL CACTVS               3.341 C[C@@](Cc1ccc(O)c(O)c1)(NN)C(O)=O                                                                               
142 SMILES           CACTVS               3.341 C[C](Cc1ccc(O)c(O)c1)(NN)C(O)=O                                                                                 
142 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@](Cc1ccc(c(c1)O)O)(C(=O)O)NN                                                                                
142 SMILES           "OpenEye OEToolkits" 1.5.0 CC(Cc1ccc(c(c1)O)O)(C(=O)O)NN                                                                                   
# 
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 
142 "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazino-2-methylpropanoic acid"   
142 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methyl-propanoic acid" 
# 
