data_MCO
# 
_chem_comp.id                                    MCO 
_chem_comp.name                                  "1-(3-MERCAPTO-2-METHYL-PROPIONYL)-PYRROLIDINE-2-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H15 N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-08-28 
_chem_comp.pdbx_modified_date                    2012-01-05 
_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                        217.285 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MCO 
_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        1M2X 
_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 
MCO O2   O2   O 0 1 N N N -5.253 77.055 7.043  1.753  1.757  0.795  O2   MCO 1  
MCO C9   C9   C 0 1 N N N -5.307 76.002 7.718  2.539  1.128  0.127  C9   MCO 2  
MCO O3   O3   O 0 1 N N N -5.766 75.900 8.873  3.775  1.608  -0.084 O3   MCO 3  
MCO C8   C8   C 0 1 N N R -4.757 74.713 7.061  2.135  -0.198 -0.464 C8   MCO 4  
MCO C7   C7   C 0 1 N N N -3.424 75.004 6.367  3.038  -1.319 0.093  C7   MCO 5  
MCO C6   C6   C 0 1 N N N -2.372 74.881 7.476  2.051  -2.501 0.279  C6   MCO 6  
MCO C5   C5   C 0 1 N N N -2.891 73.761 8.385  0.760  -1.763 0.713  C5   MCO 7  
MCO N    N    N 0 1 N N N -4.349 73.763 8.121  0.753  -0.518 -0.076 N    MCO 8  
MCO C4   C4   C 0 1 N N N -5.204 72.898 8.710  -0.339 0.207  -0.389 C4   MCO 9  
MCO O1   O1   O 0 1 N N N -6.390 72.891 8.376  -0.217 1.275  -0.951 O1   MCO 10 
MCO C2   C2   C 0 1 N N R -4.698 71.935 9.797  -1.711 -0.308 -0.041 C2   MCO 11 
MCO C3   C3   C 0 1 N N N -4.299 70.608 9.142  -2.131 -1.370 -1.059 C3   MCO 12 
MCO C1   C1   C 0 1 N N N -5.787 71.716 10.854 -2.713 0.848  -0.069 C1   MCO 13 
MCO S    S    S 0 1 N N N -5.171 70.806 12.315 -4.333 0.258  0.493  S    MCO 14 
MCO HO31 1HO3 H 0 0 N N N -6.072 76.749 9.169  3.989  2.460  0.319  HO31 MCO 15 
MCO HC81 1HC8 H 0 0 N N N -5.537 74.337 6.383  2.218  -0.161 -1.550 HC81 MCO 16 
MCO HC71 1HC7 H 0 0 N N N -3.233 74.283 5.559  3.819  -1.576 -0.622 HC71 MCO 17 
MCO HC72 2HC7 H 0 0 N N N -3.412 75.997 5.893  3.472  -1.025 1.049  HC72 MCO 18 
MCO HC61 1HC6 H 0 0 N N N -1.386 74.627 7.059  1.899  -3.034 -0.660 HC61 MCO 19 
MCO HC62 2HC6 H 0 0 N N N -2.234 75.826 8.022  2.395  -3.179 1.060  HC62 MCO 20 
MCO HC51 1HC5 H 0 0 N N N -2.435 72.792 8.136  -0.118 -2.365 0.479  HC51 MCO 21 
MCO HC52 2HC5 H 0 0 N N N -2.646 73.920 9.446  0.793  -1.537 1.779  HC52 MCO 22 
MCO HC21 1HC2 H 0 0 N N N -3.819 72.366 10.299 -1.692 -0.748 0.956  HC21 MCO 23 
MCO HC31 1HC3 H 0 0 N N N -4.203 70.749 8.055  -1.348 -2.125 -1.140 HC31 MCO 24 
MCO HC32 2HC3 H 0 0 N N N -3.336 70.271 9.554  -3.057 -1.841 -0.732 HC32 MCO 25 
MCO HC33 3HC3 H 0 0 N N N -5.071 69.852 9.347  -2.285 -0.901 -2.031 HC33 MCO 26 
MCO HC11 1HC1 H 0 0 N N N -6.154 72.699 11.185 -2.367 1.644  0.591  HC11 MCO 27 
MCO HC12 2HC1 H 0 0 N N N -6.585 71.114 10.395 -2.798 1.231  -1.086 HC12 MCO 28 
MCO HS1  1HS  H 0 1 N N N -5.025 69.550 12.014 -5.100 1.361  0.418  HS1  MCO 29 
# 
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 
MCO O2 C9   DOUB N N 1  
MCO C9 O3   SING N N 2  
MCO C9 C8   SING N N 3  
MCO O3 HO31 SING N N 4  
MCO C8 C7   SING N N 5  
MCO C8 N    SING N N 6  
MCO C8 HC81 SING N N 7  
MCO C7 C6   SING N N 8  
MCO C7 HC71 SING N N 9  
MCO C7 HC72 SING N N 10 
MCO C6 C5   SING N N 11 
MCO C6 HC61 SING N N 12 
MCO C6 HC62 SING N N 13 
MCO C5 N    SING N N 14 
MCO C5 HC51 SING N N 15 
MCO C5 HC52 SING N N 16 
MCO N  C4   SING N N 17 
MCO C4 O1   DOUB N N 18 
MCO C4 C2   SING N N 19 
MCO C2 C3   SING N N 20 
MCO C2 C1   SING N N 21 
MCO C2 HC21 SING N N 22 
MCO C3 HC31 SING N N 23 
MCO C3 HC32 SING N N 24 
MCO C3 HC33 SING N N 25 
MCO C1 S    SING N N 26 
MCO C1 HC11 SING N N 27 
MCO C1 HC12 SING N N 28 
MCO S  HS1  SING N N 29 
# 
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 
MCO SMILES           ACDLabs              10.04 "O=C(O)C1N(C(=O)C(C)CS)CCC1"                                                                        
MCO InChI            InChI                1.03  "InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7-/m1/s1" 
MCO InChIKey         InChI                1.03  FAKRSMQSSFJEIM-RNFRBKRXSA-N                                                                         
MCO SMILES_CANONICAL CACTVS               3.385 "C[C@H](CS)C(=O)N1CCC[C@@H]1C(O)=O"                                                                 
MCO SMILES           CACTVS               3.385 "C[CH](CS)C(=O)N1CCC[CH]1C(O)=O"                                                                    
MCO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)O"                                                                 
MCO SMILES           "OpenEye OEToolkits" 1.7.5 "CC(CS)C(=O)N1CCCC1C(=O)O"                                                                          
# 
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 
MCO "SYSTEMATIC NAME" ACDLabs              10.04 "1-[(2S)-2-methyl-3-sulfanylpropanoyl]-D-proline"                          
MCO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]pyrrolidine-2-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 
MCO "Create component"   2001-08-28 RCSB 
MCO "Modify descriptor"  2011-06-04 RCSB 
MCO "Modify descriptor"  2012-01-05 RCSB 
MCO "Modify coordinates" 2012-01-05 RCSB 
# 
