data_8R1
# 
_chem_comp.id                                    8R1 
_chem_comp.name                                  "(R)-2-Aminobutanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H10 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(2R)-2-azanylbutanamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-10-28 
_chem_comp.pdbx_modified_date                    2022-11-04 
_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                        102.135 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8R1 
_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        7Q3W 
_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 
8R1 C01 C1  C 0 1 N N N -17.180 -1.870 -34.218 2.658  -0.515 -0.051 C01 8R1 1  
8R1 C02 C2  C 0 1 N N N -16.300 -1.305 -35.335 1.212  -0.630 -0.536 C02 8R1 2  
8R1 C03 C3  C 0 1 N N R -15.874 -2.388 -36.368 0.289  0.117  0.428  C03 8R1 3  
8R1 C04 C4  C 0 1 N N N -14.999 -3.416 -35.628 -1.146 -0.099 0.020  C04 8R1 4  
8R1 N06 N1  N 0 1 N N N -15.541 -4.654 -35.328 -1.777 -1.241 0.354  N06 8R1 5  
8R1 N07 N2  N 0 1 N N N -15.081 -1.772 -37.445 0.598  1.553  0.389  N07 8R1 6  
8R1 O05 O1  O 0 1 N N N -13.849 -3.185 -35.295 -1.732 0.756  -0.610 O05 8R1 7  
8R1 H1  H1  H 0 1 N N N -17.450 -1.064 -33.520 3.315  -1.047 -0.738 H1  8R1 8  
8R1 H2  H2  H 0 1 N N N -18.094 -2.299 -34.653 2.946  0.536  -0.013 H2  8R1 9  
8R1 H3  H3  H 0 1 N N N -16.628 -2.653 -33.678 2.743  -0.950 0.945  H3  8R1 10 
8R1 H4  H4  H 0 1 N N N -15.394 -0.872 -34.885 1.126  -0.194 -1.532 H4  8R1 11 
8R1 H5  H5  H 0 1 N N N -16.860 -0.518 -35.861 0.924  -1.681 -0.574 H5  8R1 12 
8R1 H6  H6  H 0 1 N N N -16.768 -2.883 -36.775 0.439  -0.259 1.440  H6  8R1 13 
8R1 H7  H7  H 0 1 N N N -14.991 -5.337 -34.848 -1.308 -1.925 0.858  H7  8R1 14 
8R1 H8  H8  H 0 1 N N N -16.482 -4.865 -35.592 -2.700 -1.380 0.092  H8  8R1 15 
8R1 H9  H9  H 0 1 N N N -15.642 -1.102 -37.931 0.466  1.926  -0.539 H9  8R1 16 
8R1 H10 H10 H 0 1 N N N -14.283 -1.315 -37.052 0.046  2.060  1.064  H10 8R1 17 
# 
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 
8R1 N07 C03 SING N N 1  
8R1 C03 C04 SING N N 2  
8R1 C03 C02 SING N N 3  
8R1 C04 N06 SING N N 4  
8R1 C04 O05 DOUB N N 5  
8R1 C02 C01 SING N N 6  
8R1 C01 H1  SING N N 7  
8R1 C01 H2  SING N N 8  
8R1 C01 H3  SING N N 9  
8R1 C02 H4  SING N N 10 
8R1 C02 H5  SING N N 11 
8R1 C03 H6  SING N N 12 
8R1 N06 H7  SING N N 13 
8R1 N06 H8  SING N N 14 
8R1 N07 H9  SING N N 15 
8R1 N07 H10 SING N N 16 
# 
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 
8R1 InChI            InChI                1.06  "InChI=1S/C4H10N2O/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H2,6,7)/t3-/m1/s1" 
8R1 InChIKey         InChI                1.06  HNNJFUDLLWOVKZ-GSVOUGTGSA-N                                         
8R1 SMILES_CANONICAL CACTVS               3.385 "CC[C@@H](N)C(N)=O"                                                 
8R1 SMILES           CACTVS               3.385 "CC[CH](N)C(N)=O"                                                   
8R1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@H](C(=O)N)N"                                                  
8R1 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(C(=O)N)N"                                                      
# 
_pdbx_chem_comp_identifier.comp_id           8R1 
_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~{R})-2-azanylbutanamide" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      8R1 
_pdbx_chem_comp_synonyms.name         "(2R)-2-azanylbutanamide" 
_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 
8R1 "Create component"  2021-10-28 PDBE 
8R1 "Modify descriptor" 2022-08-22 RCSB 
8R1 "Initial release"   2022-11-09 RCSB 
# 
