data_WHX
# 
_chem_comp.id                                    WHX 
_chem_comp.name                                  5-aminopentan-1-ol 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H13 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-09 
_chem_comp.pdbx_modified_date                    2023-01-27 
_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                        103.163 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WHX 
_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        8EEL 
_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 
WHX C01 C1  C 0 1 N N N -11.734 -10.986 48.101 -0.028 0.492  0.011  C01 WHX 1  
WHX C02 C2  C 0 1 N N N -12.098 -9.907  47.083 -1.281 -0.386 -0.028 C02 WHX 2  
WHX C03 C3  C 0 1 N N N -11.252 -8.664  47.334 -2.526 0.501  0.000  C03 WHX 3  
WHX C05 C4  C 0 1 N N N -11.385 -12.302 47.430 1.218  -0.396 -0.017 C05 WHX 4  
WHX C06 C5  C 0 1 N N N -11.505 -13.526 48.344 2.470  0.482  0.022  C06 WHX 5  
WHX N04 N1  N 0 1 N N N -11.243 -7.710  46.264 -3.729 -0.342 -0.037 N04 WHX 6  
WHX O07 O1  O 0 1 N N N -10.305 -13.861 48.964 3.634  -0.347 -0.005 O07 WHX 7  
WHX H1  H1  H 0 1 N N N -10.868 -10.645 48.687 -0.022 1.154  -0.854 H1  WHX 8  
WHX H2  H2  H 0 1 N N N -12.591 -11.145 48.772 -0.030 1.087  0.924  H2  WHX 9  
WHX H3  H3  H 0 1 N N N -13.163 -9.652  47.184 -1.279 -0.981 -0.941 H3  WHX 10 
WHX H4  H4  H 0 1 N N N -11.906 -10.282 46.067 -1.287 -1.049 0.837  H4  WHX 11 
WHX H5  H5  H 0 1 N N N -10.216 -8.987  47.512 -2.528 1.096  0.914  H5  WHX 12 
WHX H6  H6  H 0 1 N N N -11.639 -8.164  48.234 -2.520 1.164  -0.865 H6  WHX 13 
WHX H7  H7  H 0 1 N N N -12.062 -12.443 46.575 1.212  -1.059 0.848  H7  WHX 14 
WHX H8  H8  H 0 1 N N N -10.347 -12.241 47.070 1.219  -0.991 -0.931 H8  WHX 15 
WHX H9  H9  H 0 1 N N N -12.253 -13.311 49.121 2.477  1.145  -0.844 H9  WHX 16 
WHX H10 H10 H 0 1 N N N -11.839 -14.383 47.740 2.469  1.077  0.935  H10 WHX 17 
WHX H11 H11 H 0 1 N N N -10.666 -6.933  46.515 -3.726 -1.009 0.720  H11 WHX 18 
WHX H12 H12 H 0 1 N N N -10.881 -8.140  45.437 -4.566 0.222  -0.019 H12 WHX 19 
WHX H14 H14 H 0 1 N N N -10.435 -14.623 49.516 4.467  0.144  0.017  H14 WHX 20 
# 
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 
WHX N04 C03 SING N N 1  
WHX C02 C03 SING N N 2  
WHX C02 C01 SING N N 3  
WHX C05 C01 SING N N 4  
WHX C05 C06 SING N N 5  
WHX C06 O07 SING N N 6  
WHX C01 H1  SING N N 7  
WHX C01 H2  SING N N 8  
WHX C02 H3  SING N N 9  
WHX C02 H4  SING N N 10 
WHX C03 H5  SING N N 11 
WHX C03 H6  SING N N 12 
WHX C05 H7  SING N N 13 
WHX C05 H8  SING N N 14 
WHX C06 H9  SING N N 15 
WHX C06 H10 SING N N 16 
WHX N04 H11 SING N N 17 
WHX N04 H12 SING N N 18 
WHX O07 H14 SING N N 19 
# 
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 
WHX SMILES           ACDLabs              12.01 NCCCCCO                                   
WHX InChI            InChI                1.06  InChI=1S/C5H13NO/c6-4-2-1-3-5-7/h7H,1-6H2 
WHX InChIKey         InChI                1.06  LQGKDMHENBFVRC-UHFFFAOYSA-N               
WHX SMILES_CANONICAL CACTVS               3.385 NCCCCCO                                   
WHX SMILES           CACTVS               3.385 NCCCCCO                                   
WHX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(CCN)CCO"                               
WHX SMILES           "OpenEye OEToolkits" 2.0.7 "C(CCN)CCO"                               
# 
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 
WHX "SYSTEMATIC NAME" ACDLabs              12.01 5-aminopentan-1-ol  
WHX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 5-azanylpentan-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 
WHX "Create component" 2022-09-09 RCSB 
WHX "Initial release"  2023-02-01 RCSB 
# 
