data_G4O
#

_chem_comp.id                                   G4O
_chem_comp.name                                 propan-2-amine
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C3 H9 N"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-07-21
_chem_comp.pdbx_modified_date                   2021-09-10
_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                       59.110
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    G4O
_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       7CKN
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
G4O  N1   N1   N  0  1  N  N  N  33.558  14.833  12.069  -0.751   1.164   0.089  N1   G4O   1  
G4O  C2   C1   C  0  1  N  N  N  33.922  16.203  11.625   0.010   0.005  -0.397  C2   G4O   2  
G4O  C3   C2   C  0  1  N  N  N  32.733  16.863  11.047   1.452   0.093   0.109  C3   G4O   3  
G4O  C1   C3   C  0  1  N  N  N  34.650  16.940  12.689  -0.635  -1.282   0.121  C1   G4O   4  
G4O  H1   H1   H  0  1  N  N  N  34.361  14.384  12.461  -1.688   1.163  -0.284  H1   G4O   5  
G4O  H2   H2   H  0  1  N  N  N  32.837  14.887  12.760  -0.762   1.191   1.098  H2   G4O   6  
G4O  H4   H4   H  0  1  N  N  N  34.636  16.077  10.798   0.007  -0.000  -1.487  H4   G4O   7  
G4O  H5   H5   H  0  1  N  N  N  33.000  17.878  10.717   1.455   0.098   1.199  H5   G4O   8  
G4O  H6   H6   H  0  1  N  N  N  32.373  16.281  10.186   2.016  -0.767  -0.252  H6   G4O   9  
G4O  H7   H7   H  0  1  N  N  N  31.940  16.921  11.807   1.911   1.010  -0.261  H7   G4O  10  
G4O  H8   H8   H  0  1  N  N  N  35.508  16.341  13.029  -1.661  -1.344  -0.239  H8   G4O  11  
G4O  H9   H9   H  0  1  N  N  N  35.009  17.900  12.290  -0.070  -2.142  -0.239  H9   G4O  12  
G4O  H10  H10  H  0  1  N  N  N  33.973  17.125  13.536  -0.632  -1.277   1.211  H10  G4O  13  
#   #
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
G4O  C3  C2   SING  N  N   1  
G4O  C2  N1   SING  N  N   2  
G4O  C2  C1   SING  N  N   3  
G4O  N1  H1   SING  N  N   4  
G4O  N1  H2   SING  N  N   5  
G4O  C2  H4   SING  N  N   6  
G4O  C3  H5   SING  N  N   7  
G4O  C3  H6   SING  N  N   8  
G4O  C3  H7   SING  N  N   9  
G4O  C1  H8   SING  N  N  10  
G4O  C1  H9   SING  N  N  11  
G4O  C1  H10  SING  N  N  12  
#   #
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
G4O  InChI             InChI                 1.03   "InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3"  
G4O  InChIKey          InChI                 1.03   JJWLVOIRVHMVIS-UHFFFAOYSA-N  
G4O  SMILES_CANONICAL  CACTVS                3.385  "CC(C)N"  
G4O  SMILES            CACTVS                3.385  "CC(C)N"  
G4O  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)N"  
G4O  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)N"  
#
_pdbx_chem_comp_identifier.comp_id          G4O
_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       propan-2-amine
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
G4O  "Create component"  2020-07-21  PDBJ  
G4O  "Initial release"   2021-09-15  RCSB  
##
