data_8PN
# 
_chem_comp.id                                    8PN 
_chem_comp.name                                  "(2S)-but-3-yn-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H7 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2-Aminobutin 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-10-28 
_chem_comp.pdbx_modified_date                    2022-11-18 
_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                        69.105 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8PN 
_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        7Q2M 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
8PN C01 C1 C 0 1 N N N -34.690 -14.883 -14.646 1.097  1.241  -0.180 C01 8PN 1  
8PN C02 C2 C 0 1 N N S -35.401 -14.422 -15.967 0.445  -0.002 0.427  C02 8PN 2  
8PN C03 C3 C 0 1 N N N -35.474 -15.573 -16.876 -0.994 -0.003 0.117  C03 8PN 3  
8PN C04 C4 C 0 1 N N N -35.652 -16.433 -17.657 -2.141 -0.004 -0.131 C04 8PN 4  
8PN N05 N1 N 0 1 N N N -36.661 -13.860 -15.563 1.069  -1.207 -0.137 N05 8PN 5  
8PN H1  H1 H 0 1 N N N -34.624 -14.035 -13.949 0.959  1.233  -1.261 H1  8PN 6  
8PN H2  H2 H 0 1 N N N -35.270 -15.695 -14.182 0.635  2.135  0.238  H2  8PN 7  
8PN H3  H3 H 0 1 N N N -33.678 -15.243 -14.881 2.163  1.242  0.050  H3  8PN 8  
8PN H4  H4 H 0 1 N N N -34.780 -13.639 -16.427 0.584  0.006  1.508  H4  8PN 9  
8PN H5  H5 H 0 1 N N N -35.813 -17.209 -18.361 -3.168 -0.005 -0.352 H5  8PN 10 
8PN H6  H6 H 0 1 N N N -36.500 -13.087 -14.949 0.899  -1.271 -1.129 H6  8PN 11 
8PN H7  H7 H 0 1 N N N -37.160 -13.546 -16.371 2.057  -1.230 0.063  H7  8PN 12 
# 
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 
8PN C04 C03 TRIP N N 1  
8PN C03 C02 SING N N 2  
8PN C02 N05 SING N N 3  
8PN C02 C01 SING N N 4  
8PN C01 H1  SING N N 5  
8PN C01 H2  SING N N 6  
8PN C01 H3  SING N N 7  
8PN C02 H4  SING N N 8  
8PN C04 H5  SING N N 9  
8PN N05 H6  SING N N 10 
8PN N05 H7  SING N N 11 
# 
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 
8PN InChI            InChI                1.06  "InChI=1S/C4H7N/c1-3-4(2)5/h1,4H,5H2,2H3/t4-/m0/s1" 
8PN InChIKey         InChI                1.06  ZZRMYOZQUCUWFT-BYPYZUCNSA-N                         
8PN SMILES_CANONICAL CACTVS               3.385 "C[C@H](N)C#C"                                      
8PN SMILES           CACTVS               3.385 "C[CH](N)C#C"                                       
8PN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C#C)N"                                     
8PN SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C#C)N"                                          
# 
_pdbx_chem_comp_identifier.comp_id           8PN 
_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        "(2~{S})-but-3-yn-2-amine" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      8PN 
_pdbx_chem_comp_synonyms.name         2-Aminobutin 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_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 
8PN "Create component"  2021-10-28 PDBE 
8PN "Modify descriptor" 2022-08-22 RCSB 
8PN "Initial release"   2022-11-23 RCSB 
# 
