data_4HA
# 
_chem_comp.id                                    4HA 
_chem_comp.name                                  4-HYDROXYBUTAN-1-AMINIUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H12 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2004-02-02 
_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                        90.144 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4HA 
_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        1S83 
_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 
4HA OA  OA  O 0 1 N N N 35.738 27.102 10.857 -3.065 0.238  0.000  OA  4HA 1  
4HA CB  CB  C 0 1 N N N 34.948 26.436 11.797 -1.856 -0.524 0.000  CB  4HA 2  
4HA CG  CG  C 0 1 N N N 33.482 26.646 11.435 -0.656 0.425  0.000  CG  4HA 3  
4HA CD  CD  C 0 1 N N N 32.857 27.951 11.923 0.639  -0.391 0.000  CD  4HA 4  
4HA CE  CE  C 0 1 N N N 32.396 27.967 13.383 1.839  0.558  0.000  CE  4HA 5  
4HA NZ  NZ  N 1 1 N N N 31.637 29.215 13.589 3.082  -0.225 0.000  NZ  4HA 6  
4HA HA  HA  H 0 1 N N N 36.660 26.994 11.102 -3.795 -0.397 0.000  HA  4HA 7  
4HA HB2 2HB H 0 1 N N N 35.141 26.810 12.800 -1.823 -1.152 -0.891 HB2 4HA 8  
4HA HB3 3HB H 0 1 N N N 35.178 25.373 11.751 -1.823 -1.153 0.889  HB3 4HA 9  
4HA HG2 2HG H 0 1 N N N 32.894 25.818 11.832 -0.690 1.053  0.891  HG2 4HA 10 
4HA HG3 3HG H 0 1 N N N 33.405 26.622 10.347 -0.690 1.054  -0.889 HG3 4HA 11 
4HA HD2 2HD H 0 1 N N N 31.991 28.140 11.291 0.672  -1.018 -0.891 HD2 4HA 12 
4HA HD3 3HD H 0 1 N N N 33.566 28.766 11.773 0.672  -1.019 0.889  HD3 4HA 13 
4HA HE2 2HE H 0 1 N N N 31.760 27.107 13.591 1.805  1.186  0.891  HE2 4HA 14 
4HA HE3 3HE H 0 1 N N N 33.268 27.951 14.036 1.805  1.187  -0.889 HE3 4HA 15 
4HA HZ1 1HZ H 0 1 N N N 30.717 29.120 13.185 3.113  -0.807 0.823  HZ1 4HA 16 
4HA HZ2 2HZ H 0 1 N N N 31.556 29.408 14.576 3.874  0.401  0.000  HZ2 4HA 17 
4HA HZ3 3HZ H 0 1 N N N 32.120 29.971 13.127 3.113  -0.806 -0.824 HZ3 4HA 18 
# 
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 
4HA OA CB  SING N N 1  
4HA OA HA  SING N N 2  
4HA CB CG  SING N N 3  
4HA CB HB2 SING N N 4  
4HA CB HB3 SING N N 5  
4HA CG CD  SING N N 6  
4HA CG HG2 SING N N 7  
4HA CG HG3 SING N N 8  
4HA CD CE  SING N N 9  
4HA CD HD2 SING N N 10 
4HA CD HD3 SING N N 11 
4HA CE NZ  SING N N 12 
4HA CE HE2 SING N N 13 
4HA CE HE3 SING N N 14 
4HA NZ HZ1 SING N N 15 
4HA NZ HZ2 SING N N 16 
4HA NZ HZ3 SING N N 17 
# 
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 
4HA SMILES           ACDLabs              10.04 "OCCCC[NH3+]"                               
4HA SMILES_CANONICAL CACTVS               3.341 "[NH3+]CCCCO"                               
4HA SMILES           CACTVS               3.341 "[NH3+]CCCCO"                               
4HA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCO)C[NH3+]"                             
4HA SMILES           "OpenEye OEToolkits" 1.5.0 "C(CCO)C[NH3+]"                             
4HA InChI            InChI                1.03  InChI=1S/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2/p+1 
4HA InChIKey         InChI                1.03  BLFRQYKZFKYQLO-UHFFFAOYSA-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 
4HA "SYSTEMATIC NAME" ACDLabs              10.04 4-hydroxybutan-1-aminium 
4HA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-hydroxybutylazanium    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
4HA "Create component"  2004-02-02 RCSB 
4HA "Modify descriptor" 2011-06-04 RCSB 
# 
