data_2G3
# 
_chem_comp.id                                    2G3 
_chem_comp.name                                  3,3-dimethylbutan-1-amine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H15 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-10-11 
_chem_comp.pdbx_modified_date                    2014-03-28 
_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                        101.190 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2G3 
_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        4N4E 
_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 
2G3 N24 N24 N 0 1 N N N 9.237  -40.535 4.093 2.860  0.255  -0.086 N24 2G3 1  
2G3 C25 C25 C 0 1 N N N 8.237  -41.546 4.344 1.539  -0.373 0.047  C25 2G3 2  
2G3 C26 C26 C 0 1 N N N 8.076  -42.380 3.070 0.450  0.685  -0.144 C26 2G3 3  
2G3 C27 C27 C 0 1 N N N 7.177  -43.626 3.180 -0.926 0.031  -0.004 C27 2G3 4  
2G3 C28 C28 C 0 1 N N N 7.796  -44.677 4.109 -1.083 -1.060 -1.066 C28 2G3 5  
2G3 C30 C30 C 0 1 N N N 5.798  -43.219 3.698 -1.057 -0.590 1.388  C30 2G3 6  
2G3 C29 C29 C 0 1 N N N 7.020  -44.230 1.775 -2.015 1.089  -0.195 C29 2G3 7  
2G3 H12 H12 H 0 1 N N N 9.360  -39.976 4.913 2.964  1.021  0.562  H12 2G3 8  
2G3 H13 H13 H 0 1 N N N 7.280  -41.069 4.601 1.427  -1.150 -0.709 H13 2G3 9  
2G3 H14 H14 H 0 1 N N N 8.559  -42.192 5.174 1.446  -0.816 1.039  H14 2G3 10 
2G3 H15 H15 H 0 1 N N N 9.077  -42.715 2.760 0.562  1.461  0.613  H15 2G3 11 
2G3 H16 H16 H 0 1 N N N 7.651  -41.727 2.293 0.543  1.127  -1.135 H16 2G3 12 
2G3 H17 H17 H 0 1 N N N 7.912  -44.253 5.117 -0.307 -1.813 -0.930 H17 2G3 13 
2G3 H18 H18 H 0 1 N N N 7.139  -45.558 4.155 -2.063 -1.525 -0.967 H18 2G3 14 
2G3 H19 H19 H 0 1 N N N 8.781  -44.975 3.721 -0.989 -0.617 -2.058 H19 2G3 15 
2G3 H20 H20 H 0 1 N N N 5.897  -42.785 4.704 -0.946 0.186  2.144  H20 2G3 16 
2G3 H21 H21 H 0 1 N N N 5.357  -42.474 3.019 -2.038 -1.056 1.487  H21 2G3 17 
2G3 H22 H22 H 0 1 N N N 5.147  -44.105 3.744 -0.282 -1.344 1.524  H22 2G3 18 
2G3 H23 H23 H 0 1 N N N 6.380  -45.123 1.829 -1.922 1.531  -1.187 H23 2G3 19 
2G3 H24 H24 H 0 1 N N N 6.558  -43.488 1.107 -2.996 0.623  -0.096 H24 2G3 20 
2G3 H25 H25 H 0 1 N N N 8.009  -44.511 1.384 -1.904 1.865  0.561  H25 2G3 21 
2G3 H2  H2  H 0 1 N Y N 10.103 -40.975 3.857 3.597  -0.424 0.036  H2  2G3 22 
# 
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 
2G3 C29 C27 SING N N 1  
2G3 C26 C27 SING N N 2  
2G3 C26 C25 SING N N 3  
2G3 C27 C30 SING N N 4  
2G3 C27 C28 SING N N 5  
2G3 N24 C25 SING N N 6  
2G3 N24 H12 SING N N 7  
2G3 C25 H13 SING N N 8  
2G3 C25 H14 SING N N 9  
2G3 C26 H15 SING N N 10 
2G3 C26 H16 SING N N 11 
2G3 C28 H17 SING N N 12 
2G3 C28 H18 SING N N 13 
2G3 C28 H19 SING N N 14 
2G3 C30 H20 SING N N 15 
2G3 C30 H21 SING N N 16 
2G3 C30 H22 SING N N 17 
2G3 C29 H23 SING N N 18 
2G3 C29 H24 SING N N 19 
2G3 C29 H25 SING N N 20 
2G3 N24 H2  SING N N 21 
# 
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 
2G3 SMILES           ACDLabs              12.01 "NCCC(C)(C)C"                                   
2G3 InChI            InChI                1.03  "InChI=1S/C6H15N/c1-6(2,3)4-5-7/h4-5,7H2,1-3H3" 
2G3 InChIKey         InChI                1.03  GPWHFPWZAPOYNO-UHFFFAOYSA-N                     
2G3 SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)CCN"                                   
2G3 SMILES           CACTVS               3.385 "CC(C)(C)CCN"                                   
2G3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)CCN"                                   
2G3 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)(C)CCN"                                   
# 
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 
2G3 "SYSTEMATIC NAME" ACDLabs              12.01 3,3-dimethylbutan-1-amine 
2G3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 3,3-dimethylbutan-1-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 
2G3 "Create component" 2013-10-11 RCSB 
2G3 "Initial release"  2014-04-02 RCSB 
# 
