data_MYS
# 
_chem_comp.id                                    MYS 
_chem_comp.name                                  PENTADECANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H32" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-06-22 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        212.415 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MYS 
_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        1EVZ 
_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 
MYS C1   C1   C 0 1 N N N 40.262 65.382 -6.111 -0.408 -0.004 8.744  C1   MYS 1  
MYS C2   C2   C 0 1 N N N 41.456 64.558 -6.563 0.475  0.005  7.495  C2   MYS 2  
MYS C3   C3   C 0 1 N N N 41.318 63.124 -7.061 -0.408 -0.004 6.246  C3   MYS 3  
MYS C4   C4   C 0 1 N N N 40.699 62.035 -6.199 0.475  0.005  4.997  C4   MYS 4  
MYS C5   C5   C 0 1 N N N 40.737 60.687 -6.902 -0.408 -0.004 3.747  C5   MYS 5  
MYS C6   C6   C 0 1 N N N 40.101 59.487 -6.229 0.475  0.005  2.498  C6   MYS 6  
MYS C7   C7   C 0 1 N N N 40.223 58.148 -6.911 -0.408 -0.004 1.249  C7   MYS 7  
MYS C8   C8   C 0 1 N N N 39.558 56.924 -6.298 0.475  0.005  0.000  C8   MYS 8  
MYS C9   C9   C 0 1 N N N 38.056 56.822 -6.076 -0.408 -0.004 -1.249 C9   MYS 9  
MYS C10  C10  C 0 1 N N N 37.835 55.483 -5.385 0.475  0.005  -2.498 C10  MYS 10 
MYS C11  C11  C 0 1 N N N 36.449 54.941 -5.063 -0.408 -0.004 -3.747 C11  MYS 11 
MYS C12  C12  C 0 1 N N N 35.646 55.918 -4.221 0.475  0.005  -4.997 C12  MYS 12 
MYS C13  C13  C 0 1 N N N 34.283 55.342 -3.874 -0.408 -0.004 -6.246 C13  MYS 13 
MYS C14  C14  C 0 1 N N N 33.354 56.260 -3.095 0.475  0.005  -7.495 C14  MYS 14 
MYS C15  C15  C 0 1 N N N 33.673 56.887 -1.748 -0.408 -0.004 -8.744 C15  MYS 15 
MYS H11  1H1  H 0 1 N N N 40.362 66.431 -5.746 -1.027 -0.901 8.744  H11  MYS 16 
MYS H12  2H1  H 0 1 N N N 39.519 65.383 -6.942 0.221  0.002  9.634  H12  MYS 17 
MYS H13  3H1  H 0 1 N N N 39.730 64.800 -5.321 -1.047 0.878  8.744  H13  MYS 18 
MYS H21  1H2  H 0 1 N N N 41.987 65.139 -7.352 1.094  0.902  7.495  H21  MYS 19 
MYS H22  2H2  H 0 1 N N N 42.198 64.556 -5.731 1.114  -0.877 7.495  H22  MYS 20 
MYS H31  1H3  H 0 1 N N N 40.764 63.150 -8.028 -1.027 -0.901 6.246  H31  MYS 21 
MYS H32  2H3  H 0 1 N N N 42.327 62.774 -7.380 -1.047 0.878  6.246  H32  MYS 22 
MYS H41  1H4  H 0 1 N N N 41.178 61.986 -5.193 1.094  0.902  4.997  H41  MYS 23 
MYS H42  2H4  H 0 1 N N N 39.664 62.302 -5.881 1.114  -0.877 4.997  H42  MYS 24 
MYS H51  1H5  H 0 1 N N N 40.297 60.801 -7.920 -1.027 -0.901 3.747  H51  MYS 25 
MYS H52  2H5  H 0 1 N N N 41.796 60.440 -7.147 -1.047 0.878  3.747  H52  MYS 26 
MYS H61  1H6  H 0 1 N N N 40.488 59.403 -5.187 1.094  0.902  2.498  H61  MYS 27 
MYS H62  2H6  H 0 1 N N N 39.024 59.703 -6.037 1.114  -0.877 2.498  H62  MYS 28 
MYS H71  1H7  H 0 1 N N N 39.869 58.253 -7.963 -1.027 -0.901 1.249  H71  MYS 29 
MYS H72  2H7  H 0 1 N N N 41.305 57.924 -7.061 -1.047 0.878  1.249  H72  MYS 30 
MYS H81  1H8  H 0 1 N N N 39.867 56.038 -6.901 1.094  0.902  0.000  H81  MYS 31 
MYS H82  2H8  H 0 1 N N N 40.054 56.729 -5.318 1.114  -0.877 0.000  H82  MYS 32 
MYS H91  1H9  H 0 1 N N N 37.625 57.688 -5.521 -1.027 -0.901 -1.249 H91  MYS 33 
MYS H92  2H9  H 0 1 N N N 37.456 56.949 -7.007 -1.047 0.878  -1.249 H92  MYS 34 
MYS H101 1H10 H 0 0 N N N 38.368 54.706 -5.981 1.094  0.902  -2.498 H101 MYS 35 
MYS H102 2H10 H 0 0 N N N 38.418 55.495 -4.435 1.114  -0.877 -2.498 H102 MYS 36 
MYS H111 1H11 H 0 0 N N N 35.898 54.654 -5.989 -1.027 -0.901 -3.747 H111 MYS 37 
MYS H112 2H11 H 0 0 N N N 36.506 53.938 -4.578 -1.047 0.878  -3.747 H112 MYS 38 
MYS H121 1H12 H 0 0 N N N 36.205 56.231 -3.308 1.094  0.902  -4.997 H121 MYS 39 
MYS H122 2H12 H 0 0 N N N 35.558 56.913 -4.716 1.114  -0.877 -4.997 H122 MYS 40 
MYS H131 1H13 H 0 0 N N N 33.774 54.985 -4.800 -1.027 -0.901 -6.246 H131 MYS 41 
MYS H132 2H13 H 0 0 N N N 34.406 54.376 -3.329 -1.047 0.878  -6.246 H132 MYS 42 
MYS H141 1H14 H 0 0 N N N 33.080 57.095 -3.780 1.094  0.902  -7.495 H141 MYS 43 
MYS H142 2H14 H 0 0 N N N 32.390 55.712 -2.973 1.114  -0.877 -7.495 H142 MYS 44 
MYS H151 1H15 H 0 0 N N N 32.991 57.560 -1.176 0.221  0.002  -9.634 H151 MYS 45 
MYS H152 2H15 H 0 0 N N N 33.946 56.051 -1.062 -1.027 -0.901 -8.744 H152 MYS 46 
MYS H153 3H15 H 0 0 N N N 34.636 57.434 -1.869 -1.047 0.878  -8.744 H153 MYS 47 
# 
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 
MYS C1  C2   SING N N 1  
MYS C1  H11  SING N N 2  
MYS C1  H12  SING N N 3  
MYS C1  H13  SING N N 4  
MYS C2  C3   SING N N 5  
MYS C2  H21  SING N N 6  
MYS C2  H22  SING N N 7  
MYS C3  C4   SING N N 8  
MYS C3  H31  SING N N 9  
MYS C3  H32  SING N N 10 
MYS C4  C5   SING N N 11 
MYS C4  H41  SING N N 12 
MYS C4  H42  SING N N 13 
MYS C5  C6   SING N N 14 
MYS C5  H51  SING N N 15 
MYS C5  H52  SING N N 16 
MYS C6  C7   SING N N 17 
MYS C6  H61  SING N N 18 
MYS C6  H62  SING N N 19 
MYS C7  C8   SING N N 20 
MYS C7  H71  SING N N 21 
MYS C7  H72  SING N N 22 
MYS C8  C9   SING N N 23 
MYS C8  H81  SING N N 24 
MYS C8  H82  SING N N 25 
MYS C9  C10  SING N N 26 
MYS C9  H91  SING N N 27 
MYS C9  H92  SING N N 28 
MYS C10 C11  SING N N 29 
MYS C10 H101 SING N N 30 
MYS C10 H102 SING N N 31 
MYS C11 C12  SING N N 32 
MYS C11 H111 SING N N 33 
MYS C11 H112 SING N N 34 
MYS C12 C13  SING N N 35 
MYS C12 H121 SING N N 36 
MYS C12 H122 SING N N 37 
MYS C13 C14  SING N N 38 
MYS C13 H131 SING N N 39 
MYS C13 H132 SING N N 40 
MYS C14 C15  SING N N 41 
MYS C14 H141 SING N N 42 
MYS C14 H142 SING N N 43 
MYS C15 H151 SING N N 44 
MYS C15 H152 SING N N 45 
MYS C15 H153 SING N N 46 
# 
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 
MYS SMILES           ACDLabs              10.04 "C(CCCCCC)CCCCCCCC"                                                
MYS SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCC                                                    
MYS SMILES           CACTVS               3.341 CCCCCCCCCCCCCCC                                                    
MYS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCC                                                    
MYS SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCC                                                    
MYS InChI            InChI                1.03  InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3 
MYS InChIKey         InChI                1.03  YCOZIPAWZNQLMR-UHFFFAOYSA-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 
MYS "SYSTEMATIC NAME" ACDLabs              10.04 pentadecane 
MYS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 pentadecane 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
MYS "Create component"  2000-06-22 RCSB 
MYS "Modify descriptor" 2011-06-04 RCSB 
# 
