data_M3C
# 
_chem_comp.id                                    M3C 
_chem_comp.name                                  (2S)-2-AMINO-4-(METHYLSULFANYL)-1-(1,3-THIAZOL-2-YL)BUTANE-1,1-DIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H14 N2 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-09-25 
_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                        234.339 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     M3C 
_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        ? 
_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 
M3C N1   N1   N 0 1 N N N 16.702 2.977 1.173 0.972  1.139  0.258  N1   M3C 1  
M3C C2   C2   C 0 1 N N S 16.301 3.251 2.547 0.248  -0.129 0.410  C2   M3C 2  
M3C C10  C10  C 0 1 N N N 17.383 4.180 3.097 -0.462 -0.152 1.765  C10  M3C 3  
M3C C11  C11  C 0 1 N N N 18.753 3.501 3.107 0.570  -0.016 2.885  C11  M3C 4  
M3C S12  S12  S 0 1 N N N 20.122 4.592 3.602 -0.272 -0.042 4.491  S12  M3C 5  
M3C C13  C13  C 0 1 N N N 20.017 4.056 5.219 1.153  0.129  5.599  C13  M3C 6  
M3C C3   C3   C 0 1 N N N 14.881 3.832 2.552 -0.784 -0.265 -0.710 C3   M3C 7  
M3C O4   O4   O 0 1 N N N 14.063 3.051 1.684 -1.488 -1.499 -0.561 O4   M3C 8  
M3C O15  O15  O 0 1 N N N 14.883 5.178 2.079 -1.708 0.821  -0.639 O15  M3C 9  
M3C C5   C5   C 0 1 Y N N 14.272 3.750 3.929 -0.083 -0.243 -2.044 C5   M3C 10 
M3C N6   N6   N 0 1 Y N N 13.709 4.829 4.485 0.837  -1.057 -2.505 N6   M3C 11 
M3C C7   C7   C 0 1 Y N N 13.218 4.507 5.715 1.350  -0.903 -3.708 C7   M3C 12 
M3C C8   C8   C 0 1 Y N N 13.430 3.168 5.997 0.913  0.133  -4.467 C8   M3C 13 
M3C S9   S9   S 0 1 Y N N 14.216 2.296 4.782 -0.282 0.869  -3.362 S9   M3C 14 
M3C HN11 1HN1 H 0 0 N N N 15.980 2.357 0.806 0.283  1.874  0.314  HN11 M3C 15 
M3C HN12 2HN1 H 0 0 N N N 17.648 2.606 1.084 1.564  1.234  1.069  HN12 M3C 16 
M3C H2   H2   H 0 1 N N N 16.236 2.350 3.201 0.953  -0.959 0.356  H2   M3C 17 
M3C H101 1H10 H 0 0 N N N 17.411 5.146 2.542 -0.999 -1.093 1.878  H101 M3C 18 
M3C H102 2H10 H 0 0 N N N 17.112 4.568 4.106 -1.167 0.677  1.818  H102 M3C 19 
M3C H111 1H11 H 0 0 N N N 18.731 2.587 3.746 1.107  0.925  2.772  H111 M3C 20 
M3C H112 2H11 H 0 0 N N N 18.964 3.034 2.116 1.275  -0.845 2.831  H112 M3C 21 
M3C H131 1H13 H 0 0 N N N 20.856 4.724 5.522 0.811  0.131  6.634  H131 M3C 22 
M3C H132 2H13 H 0 0 N N N 19.042 4.122 5.755 1.837  -0.705 5.443  H132 M3C 23 
M3C H133 3H13 H 0 0 N N N 20.078 2.964 5.439 1.669  1.065  5.384  H133 M3C 24 
M3C HO4  HO4  H 0 1 N N N 13.183 3.410 1.687 -0.829 -2.205 -0.615 HO4  M3C 25 
M3C H15  H15  H 0 1 N N N 14.003 5.537 2.082 -1.194 1.633  -0.743 H15  M3C 26 
M3C H7   H7   H 0 1 N N N 12.720 5.227 6.386 2.103  -1.582 -4.079 H7   M3C 27 
M3C H8   H8   H 0 1 N N N 13.050 2.859 6.985 1.207  0.431  -5.463 H8   M3C 28 
# 
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 
M3C N1  C2   SING N N 1  
M3C N1  HN11 SING N N 2  
M3C N1  HN12 SING N N 3  
M3C C2  C10  SING N N 4  
M3C C2  C3   SING N N 5  
M3C C2  H2   SING N N 6  
M3C C10 C11  SING N N 7  
M3C C10 H101 SING N N 8  
M3C C10 H102 SING N N 9  
M3C C11 S12  SING N N 10 
M3C C11 H111 SING N N 11 
M3C C11 H112 SING N N 12 
M3C S12 C13  SING N N 13 
M3C C13 H131 SING N N 14 
M3C C13 H132 SING N N 15 
M3C C13 H133 SING N N 16 
M3C C3  O4   SING N N 17 
M3C C3  O15  SING N N 18 
M3C C3  C5   SING N N 19 
M3C O4  HO4  SING N N 20 
M3C O15 H15  SING N N 21 
M3C C5  N6   DOUB Y N 22 
M3C C5  S9   SING Y N 23 
M3C N6  C7   SING Y N 24 
M3C C7  C8   DOUB Y N 25 
M3C C7  H7   SING N N 26 
M3C C8  S9   SING Y N 27 
M3C C8  H8   SING N N 28 
# 
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 
M3C SMILES           ACDLabs              10.04 OC(O)(c1nccs1)C(N)CCSC                                                                      
M3C InChI            InChI                1.02b InChI=1/C8H14N2O2S2/c1-13-4-2-6(9)8(11,12)7-10-3-5-14-7/h3,5-6,11-12H,2,4,9H2,1H3/t6-/m0/s1 
M3C InChIKey         InChI                1.02b NPPGNJAWTLSRQG-LURJTMIEBG                                                                   
M3C SMILES_CANONICAL CACTVS               3.341 CSCC[C@H](N)C(O)(O)c1sccn1                                                                  
M3C SMILES           CACTVS               3.341 CSCC[CH](N)C(O)(O)c1sccn1                                                                   
M3C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CSCC[C@@H](C(c1nccs1)(O)O)N                                                                 
M3C SMILES           "OpenEye OEToolkits" 1.5.0 CSCCC(C(c1nccs1)(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 
M3C "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-2-amino-4-(methylsulfanyl)-1-(1,3-thiazol-2-yl)butane-1,1-diol 
M3C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butane-1,1-diol   
# 
