data_SQI
# 
_chem_comp.id                                    SQI 
_chem_comp.name                                  hexadecan-1-amine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H35 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-07-07 
_chem_comp.pdbx_modified_date                    2022-12-02 
_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                        241.456 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SQI 
_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        8DL7 
_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 
SQI N   N1  N 0 1 N N N 106.127 126.067 141.545 9.906   0.388  -0.013 N   SQI 1  
SQI C1  C1  C 0 1 N N N 103.332 129.507 124.630 -10.032 0.407  0.003  C1  SQI 2  
SQI C10 C2  C 0 1 N N N 104.845 125.149 133.439 1.212   -0.467 -0.002 C10 SQI 3  
SQI C11 C3  C 0 1 N N N 105.285 125.236 134.881 2.461   0.417  -0.007 C11 SQI 4  
SQI C12 C4  C 0 1 N N N 106.047 126.493 135.221 3.711   -0.465 -0.004 C12 SQI 5  
SQI C13 C5  C 0 1 N N N 106.691 126.481 136.587 4.959   0.419  -0.009 C13 SQI 6  
SQI C14 C6  C 0 1 N N N 105.728 126.297 137.733 6.209   -0.463 -0.006 C14 SQI 7  
SQI C15 C7  C 0 1 N N N 106.402 126.276 139.089 7.458   0.421  -0.012 C15 SQI 8  
SQI C16 C8  C 0 1 N N N 105.432 126.089 140.236 8.708   -0.461 -0.009 C16 SQI 9  
SQI C2  C9  C 0 1 N N N 102.125 129.027 125.400 -8.782  -0.475 0.006  C2  SQI 10 
SQI C3  C10 C 0 1 N N N 102.362 128.887 126.882 -7.533  0.409  0.001  C3  SQI 11 
SQI C4  C11 C 0 1 N N N 101.148 128.451 127.666 -6.283  -0.473 0.004  C4  SQI 12 
SQI C5  C12 C 0 1 N N N 101.367 128.372 129.158 -5.035  0.411  -0.001 C5  SQI 13 
SQI C6  C13 C 0 1 N N N 102.366 127.327 129.590 -3.785  -0.471 0.002  C6  SQI 14 
SQI C7  C14 C 0 1 N N N 102.639 127.310 131.075 -2.536  0.413  -0.003 C7  SQI 15 
SQI C8  C15 C 0 1 N N N 103.586 126.223 131.522 -1.286  -0.469 -0.000 C8  SQI 16 
SQI C9  C16 C 0 1 N N N 103.926 126.259 132.992 -0.038  0.415  -0.005 C9  SQI 17 
SQI H1  H1  H 0 1 N N N 105.457 125.942 142.277 9.898   1.030  0.765  H1  SQI 18 
SQI H2  H2  H 0 1 N N N 106.783 125.312 141.561 10.746  -0.172 -0.012 H2  SQI 19 
SQI H4  H4  H 0 1 N N N 103.080 129.583 123.562 -10.031 1.040  0.891  H4  SQI 20 
SQI H5  H5  H 0 1 N N N 103.637 130.495 125.006 -10.033 1.032  -0.889 H5  SQI 21 
SQI H6  H6  H 0 1 N N N 104.158 128.793 124.762 -10.921 -0.223 0.007  H6  SQI 22 
SQI H7  H7  H 0 1 N N N 104.321 124.192 133.298 1.212   -1.100 -0.889 H7  SQI 23 
SQI H8  H8  H 0 1 N N N 105.743 125.172 132.805 1.213   -1.092 0.891  H8  SQI 24 
SQI H9  H9  H 0 1 N N N 104.389 125.193 135.518 2.459   1.042  -0.900 H9  SQI 25 
SQI H10 H10 H 0 1 N N N 105.931 124.372 135.097 2.461   1.050  0.880  H10 SQI 26 
SQI H11 H11 H 0 1 N N N 106.838 126.630 134.469 3.712   -1.090 0.888  H11 SQI 27 
SQI H12 H12 H 0 1 N N N 105.348 127.341 135.177 3.710   -1.099 -0.891 H12 SQI 28 
SQI H13 H13 H 0 1 N N N 107.420 125.658 136.616 4.958   1.044  -0.902 H13 SQI 29 
SQI H14 H14 H 0 1 N N N 107.214 127.438 136.728 4.959   1.052  0.878  H14 SQI 30 
SQI H15 H15 H 0 1 N N N 105.004 127.125 137.716 6.210   -1.089 0.886  H15 SQI 31 
SQI H16 H16 H 0 1 N N N 105.198 125.344 137.593 6.209   -1.097 -0.894 H16 SQI 32 
SQI H17 H17 H 0 1 N N N 107.127 125.449 139.106 7.456   1.046  -0.904 H17 SQI 33 
SQI H18 H18 H 0 1 N N N 106.931 127.230 139.231 7.458   1.054  0.876  H18 SQI 34 
SQI H19 H19 H 0 1 N N N 104.709 126.918 140.230 8.707   -1.095 -0.896 H19 SQI 35 
SQI H20 H20 H 0 1 N N N 104.899 125.137 140.100 8.709   -1.087 0.884  H20 SQI 36 
SQI H21 H21 H 0 1 N N N 101.308 129.747 125.246 -8.781  -1.100 0.899  H21 SQI 37 
SQI H22 H22 H 0 1 N N N 101.829 128.045 125.002 -8.782  -1.109 -0.881 H22 SQI 38 
SQI H23 H23 H 0 1 N N N 103.157 128.142 127.035 -7.535  1.034  -0.891 H23 SQI 39 
SQI H24 H24 H 0 1 N N N 102.692 129.861 127.272 -7.533  1.042  0.888  H24 SQI 40 
SQI H25 H25 H 0 1 N N N 100.338 129.170 127.474 -6.282  -1.099 0.897  H25 SQI 41 
SQI H26 H26 H 0 1 N N N 100.847 127.455 127.309 -6.284  -1.107 -0.883 H26 SQI 42 
SQI H27 H27 H 0 1 N N N 101.724 129.353 129.505 -5.036  1.036  -0.894 H27 SQI 43 
SQI H28 H28 H 0 1 N N N 100.403 128.143 129.635 -5.035  1.044  0.886  H28 SQI 44 
SQI H29 H29 H 0 1 N N N 101.980 126.339 129.299 -3.784  -1.097 0.895  H29 SQI 45 
SQI H30 H30 H 0 1 N N N 103.314 127.519 129.067 -3.785  -1.105 -0.885 H30 SQI 46 
SQI H31 H31 H 0 1 N N N 103.072 128.281 131.356 -2.538  1.038  -0.896 H31 SQI 47 
SQI H32 H32 H 0 1 N N N 101.682 127.170 131.599 -2.536  1.046  0.884  H32 SQI 48 
SQI H33 H33 H 0 1 N N N 103.123 125.250 131.300 -1.285  -1.094 0.893  H33 SQI 49 
SQI H34 H34 H 0 1 N N N 104.520 126.324 130.950 -1.287  -1.102 -0.887 H34 SQI 50 
SQI H35 H35 H 0 1 N N N 104.414 127.220 133.210 -0.038  1.048  0.882  H35 SQI 51 
SQI H36 H36 H 0 1 N N N 102.990 126.184 133.565 -0.039  1.040  -0.898 H36 SQI 52 
# 
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 
SQI C1  C2  SING N N 1  
SQI C2  C3  SING N N 2  
SQI C3  C4  SING N N 3  
SQI C4  C5  SING N N 4  
SQI C5  C6  SING N N 5  
SQI C6  C7  SING N N 6  
SQI C7  C8  SING N N 7  
SQI C8  C9  SING N N 8  
SQI C9  C10 SING N N 9  
SQI C10 C11 SING N N 10 
SQI C11 C12 SING N N 11 
SQI C12 C13 SING N N 12 
SQI C13 C14 SING N N 13 
SQI C14 C15 SING N N 14 
SQI C15 C16 SING N N 15 
SQI C16 N   SING N N 16 
SQI N   H1  SING N N 17 
SQI N   H2  SING N N 18 
SQI C1  H4  SING N N 19 
SQI C1  H5  SING N N 20 
SQI C1  H6  SING N N 21 
SQI C10 H7  SING N N 22 
SQI C10 H8  SING N N 23 
SQI C11 H9  SING N N 24 
SQI C11 H10 SING N N 25 
SQI C12 H11 SING N N 26 
SQI C12 H12 SING N N 27 
SQI C13 H13 SING N N 28 
SQI C13 H14 SING N N 29 
SQI C14 H15 SING N N 30 
SQI C14 H16 SING N N 31 
SQI C15 H17 SING N N 32 
SQI C15 H18 SING N N 33 
SQI C16 H19 SING N N 34 
SQI C16 H20 SING N N 35 
SQI C2  H21 SING N N 36 
SQI C2  H22 SING N N 37 
SQI C3  H23 SING N N 38 
SQI C3  H24 SING N N 39 
SQI C4  H25 SING N N 40 
SQI C4  H26 SING N N 41 
SQI C5  H27 SING N N 42 
SQI C5  H28 SING N N 43 
SQI C6  H29 SING N N 44 
SQI C6  H30 SING N N 45 
SQI C7  H31 SING N N 46 
SQI C7  H32 SING N N 47 
SQI C8  H33 SING N N 48 
SQI C8  H34 SING N N 49 
SQI C9  H35 SING N N 50 
SQI C9  H36 SING N N 51 
# 
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 
SQI SMILES           ACDLabs              12.01 CCCCCCCCCCCCCCCCN                                                       
SQI InChI            InChI                1.06  InChI=1S/C16H35N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-17H2,1H3 
SQI InChIKey         InChI                1.06  FJLUATLTXUNBOT-UHFFFAOYSA-N                                             
SQI SMILES_CANONICAL CACTVS               3.385 CCCCCCCCCCCCCCCCN                                                       
SQI SMILES           CACTVS               3.385 CCCCCCCCCCCCCCCCN                                                       
SQI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CCCCCCCCCCCCCCCCN                                                       
SQI SMILES           "OpenEye OEToolkits" 2.0.7 CCCCCCCCCCCCCCCCN                                                       
# 
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 
SQI "SYSTEMATIC NAME" ACDLabs              12.01 hexadecan-1-amine 
SQI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 hexadecan-1-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 
SQI "Create component" 2022-07-07 RCSB 
SQI "Initial release"  2022-12-07 RCSB 
# 
