data_2M0
# 
_chem_comp.id                                    2M0 
_chem_comp.name                                  "(3S)-5-methyl-1-(methylsulfonyl)hexan-3-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H19 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-12-02 
_chem_comp.pdbx_modified_date                    2014-02-07 
_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                        193.307 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2M0 
_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        4NO6 
_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 
2M0 C26 C26 C 0 1 N N N 12.891 -137.451 12.025 -1.160 0.545  -0.385 C26 2M0 1  
2M0 C28 C28 C 0 1 N N N 10.061 -134.311 13.379 3.792  0.062  0.004  C28 2M0 2  
2M0 C41 C41 C 0 1 N N N 11.371 -137.744 12.004 -0.034 -0.266 0.259  C41 2M0 3  
2M0 S42 S42 S 0 1 N N N 13.919 -138.967 12.149 -2.758 -0.210 0.022  S42 2M0 4  
2M0 O43 O43 O 0 1 N N N 13.996 -139.687 10.801 -2.822 -1.492 -0.589 O43 2M0 5  
2M0 O44 O44 O 0 1 N N N 13.318 -139.898 13.196 -2.969 -0.098 1.423  O44 2M0 6  
2M0 C45 C45 C 0 1 N N N 15.566 -138.516 12.653 -3.921 0.893  -0.827 C45 2M0 7  
2M0 C25 C25 C 0 1 N N S 10.619 -136.785 12.957 1.314  0.371  -0.084 C25 2M0 8  
2M0 C27 C27 C 0 1 N N N 10.608 -135.352 12.381 2.445  -0.508 0.454  C27 2M0 9  
2M0 C30 C30 C 0 1 N N N 10.129 -132.919 12.734 4.925  -0.742 0.644  C30 2M0 10 
2M0 C29 C29 C 0 1 N N N 8.611  -134.618 13.776 3.900  -0.027 -1.520 C29 2M0 11 
2M0 N24 N24 N 0 1 N N N 11.273 -136.831 14.280 1.396  1.704  0.528  N24 2M0 12 
2M0 H14 H14 H 0 1 N N N 13.158 -136.923 11.098 -1.134 1.567  -0.007 H14 2M0 13 
2M0 H15 H15 H 0 1 N N N 13.111 -136.808 12.890 -1.028 0.555  -1.467 H15 2M0 14 
2M0 H16 H16 H 0 1 N N N 10.689 -134.318 14.282 3.867  1.105  0.313  H16 2M0 15 
2M0 H17 H17 H 0 1 N N N 10.991 -137.609 10.981 -0.166 -0.276 1.341  H17 2M0 16 
2M0 H18 H18 H 0 1 N N N 11.198 -138.782 12.325 -0.060 -1.288 -0.119 H18 2M0 17 
2M0 H19 H19 H 0 1 N N N 15.524 -137.997 13.622 -3.708 0.893  -1.896 H19 2M0 18 
2M0 H20 H20 H 0 1 N N N 16.181 -139.423 12.749 -4.941 0.545  -0.660 H20 2M0 19 
2M0 H21 H21 H 0 1 N N N 16.010 -137.850 11.899 -3.814 1.905  -0.436 H21 2M0 20 
2M0 H22 H22 H 0 1 N N N 9.579  -137.132 13.051 1.408  0.462  -1.166 H22 2M0 21 
2M0 H23 H23 H 0 1 N N N 11.638 -135.074 12.112 2.333  -1.521 0.069  H23 2M0 22 
2M0 H24 H24 H 0 1 N N N 9.977  -135.340 11.480 2.404  -0.526 1.543  H24 2M0 23 
2M0 H25 H25 H 0 1 N N N 9.741  -132.169 13.438 5.885  -0.336 0.323  H25 2M0 24 
2M0 H26 H26 H 0 1 N N N 11.174 -132.681 12.484 4.848  -0.678 1.729  H26 2M0 25 
2M0 H27 H27 H 0 1 N N N 9.522  -132.910 11.817 4.851  -1.785 0.335  H27 2M0 26 
2M0 H28 H28 H 0 1 N N N 8.256  -133.857 14.486 3.092  0.546  -1.975 H28 2M0 27 
2M0 H29 H29 H 0 1 N N N 7.975  -134.607 12.879 4.859  0.380  -1.840 H29 2M0 28 
2M0 H30 H30 H 0 1 N N N 8.562  -135.611 14.248 3.825  -1.069 -1.829 H30 2M0 29 
2M0 H31 H31 H 0 1 N N N 10.798 -136.215 14.909 1.311  1.647  1.532  H31 2M0 30 
2M0 H2  H2  H 0 1 N Y N 11.237 -137.764 14.637 2.250  2.172  0.263  H2  2M0 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 
2M0 O43 S42 DOUB N N 1  
2M0 C41 C26 SING N N 2  
2M0 C41 C25 SING N N 3  
2M0 C26 S42 SING N N 4  
2M0 S42 C45 SING N N 5  
2M0 S42 O44 DOUB N N 6  
2M0 C27 C25 SING N N 7  
2M0 C27 C28 SING N N 8  
2M0 C30 C28 SING N N 9  
2M0 C25 N24 SING N N 10 
2M0 C28 C29 SING N N 11 
2M0 C26 H14 SING N N 12 
2M0 C26 H15 SING N N 13 
2M0 C28 H16 SING N N 14 
2M0 C41 H17 SING N N 15 
2M0 C41 H18 SING N N 16 
2M0 C45 H19 SING N N 17 
2M0 C45 H20 SING N N 18 
2M0 C45 H21 SING N N 19 
2M0 C25 H22 SING N N 20 
2M0 C27 H23 SING N N 21 
2M0 C27 H24 SING N N 22 
2M0 C30 H25 SING N N 23 
2M0 C30 H26 SING N N 24 
2M0 C30 H27 SING N N 25 
2M0 C29 H28 SING N N 26 
2M0 C29 H29 SING N N 27 
2M0 C29 H30 SING N N 28 
2M0 N24 H31 SING N N 29 
2M0 N24 H2  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 
2M0 SMILES           ACDLabs              12.01 "O=S(=O)(CCC(N)CC(C)C)C"                                                       
2M0 InChI            InChI                1.03  "InChI=1S/C8H19NO2S/c1-7(2)6-8(9)4-5-12(3,10)11/h7-8H,4-6,9H2,1-3H3/t8-/m1/s1" 
2M0 InChIKey         InChI                1.03  ZAJGKRWXMSBBNR-MRVPVSSYSA-N                                                    
2M0 SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](N)CC[S](C)(=O)=O"                                                 
2M0 SMILES           CACTVS               3.385 "CC(C)C[CH](N)CC[S](C)(=O)=O"                                                  
2M0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@@H](CCS(=O)(=O)C)N"                                                  
2M0 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(CCS(=O)(=O)C)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 
2M0 "SYSTEMATIC NAME" ACDLabs              12.01 "(3S)-5-methyl-1-(methylsulfonyl)hexan-3-amine" 
2M0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S)-5-methyl-1-methylsulfonyl-hexan-3-amine"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2M0 "Create component" 2013-12-02 RCSB 
2M0 "Initial release"  2014-02-12 RCSB 
# 
