data_A1A3V
# 
_chem_comp.id                                    A1A3V 
_chem_comp.name                                  "(2R)-1-(cyclohexylamino)propan-2-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 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                     2024-08-29 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                        157.253 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A3V 
_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        7HHD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1A3V C4  C1  C 0 1 N N N N N N 18.810 -16.720 -24.428 -1.220 -1.120 0.194  C4  A1A3V 1  
A1A3V C5  C2  C 0 1 N N N N N N 18.730 -16.105 -25.820 -2.614 -1.409 -0.367 C5  A1A3V 2  
A1A3V C6  C3  C 0 1 N N N N N N 17.300 -15.789 -26.203 -3.606 -0.378 0.177  C6  A1A3V 3  
A1A3V C7  C4  C 0 1 N N N N N N 16.613 -14.911 -25.157 -3.167 1.025  -0.247 C7  A1A3V 4  
A1A3V C8  C5  C 0 1 N N N N N N 16.755 -15.462 -23.736 -1.773 1.314  0.314  C8  A1A3V 5  
A1A3V O   O1  O 0 1 N N N N N N 18.496 -14.179 -19.661 3.137  -0.368 1.242  O   A1A3V 6  
A1A3V C1  C6  C 0 1 N N R N N N 18.582 -15.605 -19.588 2.979  0.342  0.012  C1  A1A3V 7  
A1A3V C   C7  C 0 1 N N N N N N 17.806 -16.084 -18.374 4.066  -0.095 -0.972 C   A1A3V 8  
A1A3V C2  C8  C 0 1 N N N N N N 17.900 -16.085 -20.899 1.602  0.034  -0.581 C2  A1A3V 9  
A1A3V N   N1  N 0 1 N N N N N N 18.802 -15.979 -22.051 0.558  0.561  0.308  N   A1A3V 10 
A1A3V C3  C9  C 0 1 N N N N N N 18.213 -15.782 -23.394 -0.781 0.283  -0.230 C3  A1A3V 11 
A1A3V H9  H1  H 0 1 N N N N N N 19.864 -16.911 -24.177 -1.246 -1.179 1.282  H9  A1A3V 12 
A1A3V H10 H2  H 0 1 N N N N N N 18.253 -17.669 -24.419 -0.513 -1.854 -0.194 H10 A1A3V 13 
A1A3V H12 H3  H 0 1 N N N N N N 19.318 -15.176 -25.835 -2.588 -1.349 -1.455 H12 A1A3V 14 
A1A3V H11 H4  H 0 1 N N N N N N 19.147 -16.815 -26.549 -2.927 -2.408 -0.065 H11 A1A3V 15 
A1A3V H13 H5  H 0 1 N N N N N N 17.298 -15.261 -27.168 -4.599 -0.584 -0.223 H13 A1A3V 16 
A1A3V H14 H6  H 0 1 N N N N N N 16.741 -16.731 -26.300 -3.632 -0.438 1.265  H14 A1A3V 17 
A1A3V H15 H7  H 0 1 N N N N N N 17.061 -13.907 -25.191 -3.140 1.085  -1.335 H15 A1A3V 18 
A1A3V H16 H8  H 0 1 N N N N N N 15.543 -14.843 -25.403 -3.873 1.759  0.141  H16 A1A3V 19 
A1A3V H18 H9  H 0 1 N N N N N N 16.378 -14.713 -23.024 -1.460 2.313  0.012  H18 A1A3V 20 
A1A3V H17 H10 H 0 1 N N N N N N 16.159 -16.382 -23.650 -1.799 1.254  1.402  H17 A1A3V 21 
A1A3V H4  H11 H 0 1 N N N N N N 18.979 -13.871 -20.418 3.072  -1.328 1.154  H4  A1A3V 22 
A1A3V H3  H12 H 0 1 N N N N N N 19.624 -15.956 -19.549 3.064  1.413  0.196  H3  A1A3V 23 
A1A3V H   H13 H 0 1 N N N N N N 17.866 -17.180 -18.309 3.981  -1.166 -1.156 H   A1A3V 24 
A1A3V H1  H14 H 0 1 N N N N N N 18.236 -15.639 -17.465 3.945  0.446  -1.910 H1  A1A3V 25 
A1A3V H2  H15 H 0 1 N N N N N N 16.753 -15.780 -18.468 5.047  0.124  -0.550 H2  A1A3V 26 
A1A3V H5  H16 H 0 1 N N N N N N 17.597 -17.136 -20.779 1.515  0.503  -1.561 H5  A1A3V 27 
A1A3V H6  H17 H 0 1 N N N N N N 17.010 -15.466 -21.085 1.483  -1.044 -0.682 H6  A1A3V 28 
A1A3V H19 H18 H 0 1 N N N N N N 19.410 -15.204 -21.879 0.656  0.190  1.242  H19 A1A3V 29 
A1A3V H8  H20 H 0 1 N N N N N N 18.693 -14.837 -23.687 -0.755 0.343  -1.318 H8  A1A3V 30 
# 
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 
A1A3V C  C1  SING N N 1  
A1A3V C1 O   SING N N 2  
A1A3V C2 C1  SING N N 3  
A1A3V N  C2  SING N N 4  
A1A3V C3 N   SING N N 5  
A1A3V C3 C4  SING N N 6  
A1A3V C4 C5  SING N N 7  
A1A3V C5 C6  SING N N 8  
A1A3V C6 C7  SING N N 9  
A1A3V C7 C8  SING N N 10 
A1A3V C8 C3  SING N N 11 
A1A3V C4 H9  SING N N 12 
A1A3V C4 H10 SING N N 13 
A1A3V C5 H12 SING N N 14 
A1A3V C5 H11 SING N N 15 
A1A3V C6 H13 SING N N 16 
A1A3V C6 H14 SING N N 17 
A1A3V C7 H15 SING N N 18 
A1A3V C7 H16 SING N N 19 
A1A3V C8 H18 SING N N 20 
A1A3V C8 H17 SING N N 21 
A1A3V O  H4  SING N N 22 
A1A3V C1 H3  SING N N 23 
A1A3V C  H   SING N N 24 
A1A3V C  H1  SING N N 25 
A1A3V C  H2  SING N N 26 
A1A3V C2 H5  SING N N 27 
A1A3V C2 H6  SING N N 28 
A1A3V N  H19 SING N N 29 
A1A3V C3 H8  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 
A1A3V SMILES           ACDLabs              14.52   "CC(O)CNC1CCCCC1"                                                        
A1A3V InChI            InChI                1.06    "InChI=1S/C9H19NO/c1-8(11)7-10-9-5-3-2-4-6-9/h8-11H,2-7H2,1H3/t8-/m1/s1" 
A1A3V InChIKey         InChI                1.06    HFHPBMVMXFZJNO-MRVPVSSYSA-N                                              
A1A3V SMILES_CANONICAL CACTVS               3.385   "C[C@@H](O)CNC1CCCCC1"                                                   
A1A3V SMILES           CACTVS               3.385   "C[CH](O)CNC1CCCCC1"                                                     
A1A3V SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@H](CNC1CCCCC1)O"                                                   
A1A3V SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(CNC1CCCCC1)O"                                                        
# 
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 
A1A3V "SYSTEMATIC NAME" ACDLabs              14.52   "(2R)-1-(cyclohexylamino)propan-2-ol"    
A1A3V "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-1-(cyclohexylamino)propan-2-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 
A1A3V "Create component" 2024-08-29 RCSB 
A1A3V "Initial release"  2024-11-06 RCSB 
# 
