data_A1IHI
# 
_chem_comp.id                                    A1IHI 
_chem_comp.name                                  8-azanyloctan-1-ol 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H19 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-09 
_chem_comp.pdbx_modified_date                    2024-12-06 
_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                        145.243 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IHI 
_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        9FZ2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1IHI C7  C1  C 0 1 N N N N N N 1.746  1.167  -43.560 3.164  0.384  -0.023 C7  A1IHI 1  
A1IHI C8  C2  C 0 1 N N N N N N 2.133  -0.075 -44.325 4.398  -0.521 -0.002 C8  A1IHI 2  
A1IHI C1  C3  C 0 1 N N N N N N -4.262 -0.706 -39.403 -4.330 0.511  -0.009 C1  A1IHI 3  
A1IHI C5  C4  C 0 1 N N N N N N -0.377 0.463  -42.288 0.666  0.426  -0.018 C5  A1IHI 4  
A1IHI C6  C5  C 0 1 N N N N N N 0.239  1.337  -43.370 1.900  -0.478 0.003  C6  A1IHI 5  
A1IHI C4  C6  C 0 1 N N N N N N -1.784 0.875  -41.870 -0.598 -0.435 0.007  C4  A1IHI 6  
A1IHI C3  C7  C 0 1 N N N N N N -2.441 -0.180 -40.994 -1.832 0.469  -0.014 C3  A1IHI 7  
A1IHI C2  C8  C 0 1 N N N N N N -3.846 0.140  -40.551 -3.096 -0.393 0.012  C2  A1IHI 8  
A1IHI N9  N1  N 0 1 N N N N N N 3.538  -0.206 -44.756 5.612  0.307  -0.026 N9  A1IHI 9  
A1IHI O1  O1  O 0 1 N Y N N N N -5.530 -0.285 -38.896 -5.511 -0.293 0.015  O1  A1IHI 10 
A1IHI H1  H1  H 0 1 N N N N N N 2.217  1.122  -42.567 3.177  1.036  0.850  H1  A1IHI 11 
A1IHI H2  H2  H 0 1 N N N N N N 2.126  2.042  -44.107 3.173  0.989  -0.929 H2  A1IHI 12 
A1IHI H3  H3  H 0 1 N N N N N N 1.507  -0.112 -45.229 4.389  -1.126 0.904  H3  A1IHI 13 
A1IHI H4  H4  H 0 1 N N N N N N 1.904  -0.940 -43.685 4.385  -1.173 -0.875 H4  A1IHI 14 
A1IHI H5  H5  H 0 1 N N N N N N -4.335 -1.752 -39.734 -4.318 1.164  0.864  H5  A1IHI 15 
A1IHI H6  H6  H 0 1 N N N N N N -3.510 -0.626 -38.605 -4.322 1.117  -0.915 H6  A1IHI 16 
A1IHI H7  H7  H 0 1 N N N N N N -0.418 -0.570 -42.663 0.678  1.079  0.855  H7  A1IHI 17 
A1IHI H8  H8  H 0 1 N N N N N N 0.272  0.506  -41.401 0.674  1.032  -0.924 H8  A1IHI 18 
A1IHI H9  H9  H 0 1 N N N N N N 0.045  2.388  -43.111 1.887  -1.130 -0.870 H9  A1IHI 19 
A1IHI H10 H10 H 0 1 N N N N N N -0.254 1.097  -44.324 1.891  -1.084 0.909  H10 A1IHI 20 
A1IHI H11 H11 H 0 1 N N N N N N -1.727 1.819  -41.309 -0.611 -1.088 -0.866 H11 A1IHI 21 
A1IHI H12 H12 H 0 1 N N N N N N -2.396 1.021  -42.772 -0.607 -1.041 0.914  H12 A1IHI 22 
A1IHI H13 H13 H 0 1 N N N N N N -2.469 -1.123 -41.559 -1.820 1.121  0.860  H13 A1IHI 23 
A1IHI H14 H14 H 0 1 N N N N N N -1.821 -0.310 -40.094 -1.824 1.074  -0.920 H14 A1IHI 24 
A1IHI H15 H15 H 0 1 N N N N N N -3.894 1.197  -40.251 -3.105 -0.998 0.918  H15 A1IHI 25 
A1IHI H16 H16 H 0 1 N N N N N N -4.534 -0.035 -41.391 -3.109 -1.045 -0.861 H16 A1IHI 26 
A1IHI H17 H17 H 0 1 N N N N N N 3.657  -1.068 -45.249 5.616  0.965  0.738  H17 A1IHI 27 
A1IHI H18 H18 H 0 1 N N N N N N 3.775  0.557  -45.358 6.441  -0.268 -0.013 H18 A1IHI 28 
A1IHI H20 H20 H 0 1 N N N N N N -5.778 -0.837 -38.164 -6.334 0.215  0.003  H20 A1IHI 29 
# 
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 
A1IHI N9 C8  SING N N 1  
A1IHI C8 C7  SING N N 2  
A1IHI C7 C6  SING N N 3  
A1IHI C6 C5  SING N N 4  
A1IHI C5 C4  SING N N 5  
A1IHI C4 C3  SING N N 6  
A1IHI C3 C2  SING N N 7  
A1IHI C2 C1  SING N N 8  
A1IHI C1 O1  SING N N 9  
A1IHI C7 H1  SING N N 10 
A1IHI C7 H2  SING N N 11 
A1IHI C8 H3  SING N N 12 
A1IHI C8 H4  SING N N 13 
A1IHI C1 H5  SING N N 14 
A1IHI C1 H6  SING N N 15 
A1IHI C5 H7  SING N N 16 
A1IHI C5 H8  SING N N 17 
A1IHI C6 H9  SING N N 18 
A1IHI C6 H10 SING N N 19 
A1IHI C4 H11 SING N N 20 
A1IHI C4 H12 SING N N 21 
A1IHI C3 H13 SING N N 22 
A1IHI C3 H14 SING N N 23 
A1IHI C2 H15 SING N N 24 
A1IHI C2 H16 SING N N 25 
A1IHI N9 H17 SING N N 26 
A1IHI N9 H18 SING N N 27 
A1IHI O1 H20 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 
A1IHI InChI            InChI                1.06  InChI=1S/C8H19NO/c9-7-5-3-1-2-4-6-8-10/h10H,1-9H2 
A1IHI InChIKey         InChI                1.06  WDCOJSGXSPGNFK-UHFFFAOYSA-N                       
A1IHI SMILES_CANONICAL CACTVS               3.385 NCCCCCCCCO                                        
A1IHI SMILES           CACTVS               3.385 NCCCCCCCCO                                        
A1IHI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(CCCCO)CCCN"                                    
A1IHI SMILES           "OpenEye OEToolkits" 2.0.7 "C(CCCCO)CCCN"                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1IHI 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        8-azanyloctan-1-ol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IHI "Create component" 2024-07-09 PDBE 
A1IHI "Initial release"  2024-12-11 RCSB 
# 
