data_M5P
# 
_chem_comp.id                                    M5P 
_chem_comp.name                                  "(S)-2-(MERCAPTOMETHYL)-5-PHENYLPENTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H16 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-05-11 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        224.319 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     M5P 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
M5P C1   C1   C 0 1 Y N N 34.526 5.825  107.598 -3.200 -1.274 -0.589 C1   M5P 1  
M5P C2   C2   C 0 1 Y N N 35.608 5.218  106.967 -4.458 -0.981 -1.079 C2   M5P 2  
M5P C3   C3   C 0 1 Y N N 36.908 5.561  107.329 -5.152 0.112  -0.594 C3   M5P 3  
M5P C4   C4   C 0 1 Y N N 37.123 6.506  108.330 -4.587 0.911  0.382  C4   M5P 4  
M5P C5   C5   C 0 1 Y N N 36.042 7.111  108.961 -3.329 0.617  0.873  C5   M5P 5  
M5P C6   C6   C 0 1 Y N N 34.740 6.778  108.589 -2.635 -0.475 0.387  C6   M5P 6  
M5P C7   C7   C 0 1 N N N 33.548 7.572  109.132 -1.263 -0.795 0.923  C7   M5P 7  
M5P C8   C8   C 0 1 N N N 33.736 9.042  108.751 -0.206 -0.074 0.082  C8   M5P 8  
M5P C9   C9   C 0 1 N N N 32.435 9.736  108.344 1.186  -0.399 0.626  C9   M5P 9  
M5P C10  C10  C 0 1 N N S 32.774 11.019 107.582 2.247  0.216  -0.289 C10  M5P 10 
M5P C12  C12  C 0 1 N N N 31.575 11.587 106.822 2.166  1.719  -0.213 C12  M5P 11 
M5P O2   O2   O 0 1 N N N 31.466 11.377 105.613 1.344  2.244  0.500  O2   M5P 12 
M5P O1   O1   O 0 1 N N N 30.733 12.274 107.393 3.007  2.474  -0.938 O1   M5P 13 
M5P C11  C11  C 0 1 N N N 33.384 12.080 108.495 3.636  -0.243 0.159  C11  M5P 14 
M5P S1   S1   S 0 1 N N N 35.149 12.323 108.079 3.791  -2.033 -0.091 S1   M5P 15 
M5P H1   H1   H 0 1 N N N 33.518 5.556  107.318 -2.659 -2.131 -0.964 H1   M5P 16 
M5P H2   H2   H 0 1 N N N 35.439 4.481  106.196 -4.899 -1.606 -1.842 H2   M5P 17 
M5P H3   H3   H 0 1 N N N 37.748 5.095  106.835 -6.135 0.341  -0.978 H3   M5P 18 
M5P H4   H4   H 0 1 N N N 38.131 6.769  108.616 -5.129 1.765  0.761  H4   M5P 19 
M5P H5   H5   H 0 1 N N N 36.211 7.840  109.740 -2.887 1.242  1.636  H5   M5P 20 
M5P H71  1H7  H 0 1 N N N 32.614 7.189  108.695 -1.191 -0.463 1.959  H71  M5P 21 
M5P H72  2H7  H 0 1 N N N 33.491 7.469  110.226 -1.095 -1.870 0.873  H72  M5P 22 
M5P H81  1H8  H 0 1 N N N 34.150 9.572  109.622 -0.279 -0.405 -0.954 H81  M5P 23 
M5P H82  2H8  H 0 1 N N N 34.408 9.070  107.880 -0.374 1.002  0.132  H82  M5P 24 
M5P H91  1H9  H 0 1 N N N 31.845 9.068  107.699 1.290  0.013  1.630  H91  M5P 25 
M5P H92  2H9  H 0 1 N N N 31.847 9.980  109.241 1.320  -1.480 0.661  H92  M5P 26 
M5P H10  H10  H 0 1 N N N 33.530 10.735 106.835 2.072  -0.106 -1.316 H10  M5P 27 
M5P HO1  HO1  H 0 1 N N N 30.078 12.559 106.766 2.916  3.433  -0.856 HO1  M5P 28 
M5P H111 1H11 H 0 0 N N N 32.845 13.029 108.360 4.396  0.273  -0.427 H111 M5P 29 
M5P H112 2H11 H 0 0 N N N 33.301 11.748 109.540 3.772  -0.010 1.216  H112 M5P 30 
M5P HS1  HS1  H 0 1 N N N 35.287 12.381 106.788 5.039  -2.291 0.339  HS1  M5P 31 
# 
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 
M5P C1  C2   SING Y N 1  
M5P C1  C6   DOUB Y N 2  
M5P C1  H1   SING N N 3  
M5P C2  C3   DOUB Y N 4  
M5P C2  H2   SING N N 5  
M5P C3  C4   SING Y N 6  
M5P C3  H3   SING N N 7  
M5P C4  C5   DOUB Y N 8  
M5P C4  H4   SING N N 9  
M5P C5  C6   SING Y N 10 
M5P C5  H5   SING N N 11 
M5P C6  C7   SING N N 12 
M5P C7  C8   SING N N 13 
M5P C7  H71  SING N N 14 
M5P C7  H72  SING N N 15 
M5P C8  C9   SING N N 16 
M5P C8  H81  SING N N 17 
M5P C8  H82  SING N N 18 
M5P C9  C10  SING N N 19 
M5P C9  H91  SING N N 20 
M5P C9  H92  SING N N 21 
M5P C10 C12  SING N N 22 
M5P C10 C11  SING N N 23 
M5P C10 H10  SING N N 24 
M5P C12 O2   DOUB N N 25 
M5P C12 O1   SING N N 26 
M5P O1  HO1  SING N N 27 
M5P C11 S1   SING N N 28 
M5P C11 H111 SING N N 29 
M5P C11 H112 SING N N 30 
M5P S1  HS1  SING N N 31 
# 
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 
M5P SMILES           ACDLabs              10.04 "O=C(O)C(CCCc1ccccc1)CS"                                                                                  
M5P SMILES_CANONICAL CACTVS               3.341 "OC(=O)[C@@H](CS)CCCc1ccccc1"                                                                             
M5P SMILES           CACTVS               3.341 "OC(=O)[CH](CS)CCCc1ccccc1"                                                                               
M5P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCC[C@H](CS)C(=O)O"                                                                            
M5P SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCCC(CS)C(=O)O"                                                                                
M5P InChI            InChI                1.03  "InChI=1S/C12H16O2S/c13-12(14)11(9-15)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,15H,4,7-9H2,(H,13,14)/t11-/m1/s1" 
M5P InChIKey         InChI                1.03  HEPZYEZEUMVYDV-LLVKDONJSA-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 
M5P "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-5-phenyl-2-(sulfanylmethyl)pentanoic acid" 
M5P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-5-phenyl-2-(sulfanylmethyl)pentanoic 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 
M5P "Create component"  2007-05-11 RCSB 
M5P "Modify descriptor" 2011-06-04 RCSB 
# 
