data_A1ISO
# 
_chem_comp.id                                    A1ISO 
_chem_comp.name                                  n-heptylamine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H17 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         heptan-1-amine 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-25 
_chem_comp.pdbx_modified_date                    2025-01-17 
_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                        115.217 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ISO 
_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        9H64 
_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 
A1ISO N1  N1  N 0 1 N N N N N N 20.400 14.508 7.896  4.304  -0.267 -0.030 N1  A1ISO 1  
A1ISO C1  C1  C 0 1 N N N N N N 24.128 15.951 14.945 -4.415 0.287  0.017  C1  A1ISO 2  
A1ISO C2  C2  C 0 1 N N N N N N 23.552 16.357 13.602 -3.136 -0.553 -0.013 C2  A1ISO 3  
A1ISO C3  C3  C 0 1 N N N N N N 22.089 16.670 13.564 -1.918 0.371  0.011  C3  A1ISO 4  
A1ISO C4  C4  C 0 1 N N N N N N 21.452 16.847 12.195 -0.639 -0.469 -0.019 C4  A1ISO 5  
A1ISO C5  C5  C 0 1 N N N N N N 21.175 15.562 11.446 0.579  0.456  0.005  C5  A1ISO 6  
A1ISO C6  C6  C 0 1 N N N N N N 20.456 15.684 10.104 1.858  -0.385 -0.025 C6  A1ISO 7  
A1ISO C7  C7  C 0 1 N N N N N N 20.431 14.361 9.372  3.076  0.540  -0.001 C7  A1ISO 8  
A1ISO H1  H1  H 0 1 N N N N N N 20.385 13.603 7.471  5.123  0.321  -0.015 H1  A1ISO 9  
A1ISO H2  H2  H 0 1 N N N N N N 19.581 15.016 7.629  4.319  -0.929 0.731  H2  A1ISO 10 
A1ISO H4  H4  H 0 1 N N N N N N 25.204 15.750 14.837 -5.283 -0.372 0.000  H4  A1ISO 11 
A1ISO H5  H5  H 0 1 N N N N N N 23.978 16.765 15.669 -4.433 0.888  0.926  H5  A1ISO 12 
A1ISO H6  H6  H 0 1 N N N N N N 23.619 15.044 15.303 -4.439 0.943  -0.853 H6  A1ISO 13 
A1ISO H7  H7  H 0 1 N N N N N N 23.734 15.532 12.898 -3.112 -1.209 0.857  H7  A1ISO 14 
A1ISO H8  H8  H 0 1 N N N N N N 21.936 17.605 14.124 -1.942 1.027  -0.859 H8  A1ISO 15 
A1ISO H9  H9  H 0 1 N N N N N N 22.128 17.460 11.581 -0.615 -1.125 0.851  H9  A1ISO 16 
A1ISO H10 H10 H 0 1 N N N N N N 20.558 14.925 12.097 0.555  1.112  -0.865 H10 A1ISO 17 
A1ISO H11 H11 H 0 1 N N N N N N 20.979 16.427 9.484  1.882  -1.041 0.845  H11 A1ISO 18 
A1ISO H12 H12 H 0 1 N N N N N N 19.422 16.016 10.280 1.876  -0.986 -0.934 H12 A1ISO 19 
A1ISO H13 H13 H 0 1 N N N N N N 19.536 13.805 9.686  3.058  1.141  0.908  H13 A1ISO 20 
A1ISO H14 H14 H 0 1 N N N N N N 21.331 13.792 9.647  3.052  1.196  -0.871 H14 A1ISO 21 
A1ISO H3  H3  H 0 1 N N N N N N 24.093 17.253 13.265 -3.118 -1.155 -0.922 H3  A1ISO 22 
A1ISO H15 H15 H 0 1 N N N N N N 21.562 15.848 14.071 -1.936 0.973  0.920  H15 A1ISO 23 
A1ISO H16 H16 H 0 1 N N N N N N 20.497 17.376 12.329 -0.621 -1.070 -0.928 H16 A1ISO 24 
A1ISO H17 H17 H 0 1 N N N N N N 22.142 15.070 11.261 0.561  1.057  0.914  H17 A1ISO 25 
# 
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 
A1ISO N1 C7  SING N N 1  
A1ISO C7 C6  SING N N 2  
A1ISO C6 C5  SING N N 3  
A1ISO C5 C4  SING N N 4  
A1ISO C4 C3  SING N N 5  
A1ISO C3 C2  SING N N 6  
A1ISO C2 C1  SING N N 7  
A1ISO N1 H1  SING N N 8  
A1ISO N1 H2  SING N N 9  
A1ISO C1 H4  SING N N 10 
A1ISO C1 H5  SING N N 11 
A1ISO C1 H6  SING N N 12 
A1ISO C2 H7  SING N N 13 
A1ISO C3 H8  SING N N 14 
A1ISO C4 H9  SING N N 15 
A1ISO C5 H10 SING N N 16 
A1ISO C6 H11 SING N N 17 
A1ISO C6 H12 SING N N 18 
A1ISO C7 H13 SING N N 19 
A1ISO C7 H14 SING N N 20 
A1ISO C2 H3  SING N N 21 
A1ISO C3 H15 SING N N 22 
A1ISO C4 H16 SING N N 23 
A1ISO C5 H17 SING N N 24 
# 
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 
A1ISO InChI            InChI                1.06  InChI=1S/C7H17N/c1-2-3-4-5-6-7-8/h2-8H2,1H3 
A1ISO InChIKey         InChI                1.06  WJYIASZWHGOTOU-UHFFFAOYSA-N                 
A1ISO SMILES_CANONICAL CACTVS               3.385 CCCCCCCN                                    
A1ISO SMILES           CACTVS               3.385 CCCCCCCN                                    
A1ISO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CCCCCCCN                                    
A1ISO SMILES           "OpenEye OEToolkits" 2.0.7 CCCCCCCN                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1ISO 
_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        heptan-1-amine 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1ISO 
_pdbx_chem_comp_synonyms.name         heptan-1-amine 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ISO "Create component" 2024-10-25 PDBE 
A1ISO "Initial release"  2025-01-22 RCSB 
# 
