data_A3M
# 
_chem_comp.id                                    A3M 
_chem_comp.name                                  2-AMINO-3-METHYL-1-PYRROLIDIN-1-YL-BUTAN-1-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H18 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-10-21 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        170.252 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A3M 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1N1M 
_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 
A3M C1   C1   C 0 1 N N N 84.189 77.213 97.348  -0.071 0.166  -3.559 C1   A3M 1  
A3M C2   C2   C 0 1 N N N 82.854 76.381 97.032  0.931  0.307  -2.394 C2   A3M 2  
A3M N3   N3   N 0 1 N N N 82.662 75.516 98.209  0.252  -0.157 -1.176 N3   A3M 3  
A3M C4   C4   C 0 1 N N N 84.034 75.234 98.692  -1.105 -0.606 -1.533 C4   A3M 4  
A3M C5   C5   C 0 1 N N N 84.632 76.660 98.776  -1.444 0.162  -2.837 C5   A3M 5  
A3M C14  C14  C 0 1 N N N 81.800 74.363 97.953  0.786  -0.175 0.061  C14  A3M 6  
A3M C15  C15  C 0 1 N N S 80.420 74.385 97.448  -0.027 -0.680 1.225  C15  A3M 7  
A3M C16  C16  C 0 1 N N N 79.296 74.230 98.432  -0.798 0.483  1.851  C16  A3M 8  
A3M C17  C17  C 0 1 N N N 79.221 75.282 99.458  -1.624 -0.029 3.033  C17  A3M 9  
A3M O18  O18  O 0 1 N N N 82.322 73.115 98.201  1.920  0.215  0.238  O18  A3M 10 
A3M N19  N19  N 0 1 N N N 80.215 73.353 96.379  0.868  -1.271 2.228  N19  A3M 11 
A3M C26  C26  C 0 1 N N N 77.805 74.286 97.634  0.189  1.544  2.342  C26  A3M 12 
A3M HC11 1HC1 H 0 0 N N N 84.975 77.146 96.560  0.004  1.015  -4.238 HC11 A3M 13 
A3M HC12 2HC1 H 0 0 N N N 84.069 78.320 97.295  0.086  -0.770 -4.093 HC12 A3M 14 
A3M HC21 1HC2 H 0 0 N N N 81.971 77.016 96.788  1.223  1.351  -2.281 HC21 A3M 15 
A3M HC22 2HC2 H 0 0 N N N 82.883 75.828 96.063  1.810  -0.307 -2.586 HC22 A3M 16 
A3M HC41 1HC4 H 0 0 N N N 84.093 74.637 99.632  -1.120 -1.681 -1.711 HC41 A3M 17 
A3M HC42 2HC4 H 0 0 N N N 84.615 74.510 98.075  -1.808 -0.342 -0.743 HC42 A3M 18 
A3M HC51 1HC5 H 0 0 N N N 85.720 76.722 99.009  -1.775 1.178  -2.621 HC51 A3M 19 
A3M HC52 2HC5 H 0 0 N N N 84.321 77.270 99.655  -2.192 -0.374 -3.421 HC52 A3M 20 
A3M H15  H15  H 0 1 N N N 80.349 75.433 97.075  -0.730 -1.435 0.876  H15  A3M 21 
A3M H16  H16  H 0 1 N N N 79.507 73.252 98.925  -1.462 0.922  1.107  H16  A3M 22 
A3M H171 1H17 H 0 0 N N N 78.386 75.166 100.188 -2.173 0.800  3.479  H171 A3M 23 
A3M H172 2H17 H 0 0 N N N 80.194 75.366 99.995  -2.327 -0.784 2.684  H172 A3M 24 
A3M H173 3H17 H 0 0 N N N 79.176 76.287 98.977  -0.959 -0.467 3.778  H173 A3M 25 
A3M H191 1H19 H 0 0 N N N 79.257 73.368 96.028  1.498  -0.539 2.521  H191 A3M 26 
A3M H192 2H19 H 0 0 N N N 80.481 72.422 96.700  0.296  -1.499 3.028  H192 A3M 27 
A3M H261 1H26 H 0 0 N N N 76.970 74.170 98.364  0.853  1.105  3.086  H261 A3M 28 
A3M H262 2H26 H 0 0 N N N 77.696 75.210 97.020  0.777  1.909  1.500  H262 A3M 29 
A3M H263 3H26 H 0 0 N N N 77.744 73.534 96.812  -0.359 2.373  2.788  H263 A3M 30 
# 
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 
A3M C1  C2   SING N N 1  
A3M C1  C5   SING N N 2  
A3M C1  HC11 SING N N 3  
A3M C1  HC12 SING N N 4  
A3M C2  N3   SING N N 5  
A3M C2  HC21 SING N N 6  
A3M C2  HC22 SING N N 7  
A3M N3  C4   SING N N 8  
A3M N3  C14  SING N N 9  
A3M C4  C5   SING N N 10 
A3M C4  HC41 SING N N 11 
A3M C4  HC42 SING N N 12 
A3M C5  HC51 SING N N 13 
A3M C5  HC52 SING N N 14 
A3M C14 C15  SING N N 15 
A3M C14 O18  DOUB N N 16 
A3M C15 C16  SING N N 17 
A3M C15 N19  SING N N 18 
A3M C15 H15  SING N N 19 
A3M C16 C17  SING N N 20 
A3M C16 C26  SING N N 21 
A3M C16 H16  SING N N 22 
A3M C17 H171 SING N N 23 
A3M C17 H172 SING N N 24 
A3M C17 H173 SING N N 25 
A3M N19 H191 SING N N 26 
A3M N19 H192 SING N N 27 
A3M C26 H261 SING N N 28 
A3M C26 H262 SING N N 29 
A3M C26 H263 SING N N 30 
# 
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 
A3M SMILES           ACDLabs              10.04 O=C(N1CCCC1)C(N)C(C)C                                                          
A3M InChI            InChI                1.02b InChI=1/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3/t8-/m0/s1 
A3M InChIKey         InChI                1.02b IHBAVXVTGLANPI-QMMMGPOBBJ                                                      
A3M SMILES_CANONICAL CACTVS               3.341 CC(C)[C@H](N)C(=O)N1CCCC1                                                      
A3M SMILES           CACTVS               3.341 CC(C)[CH](N)C(=O)N1CCCC1                                                       
A3M SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@@H](C(=O)N1CCCC1)N                                                     
A3M SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C(C(=O)N1CCCC1)N                                                          
# 
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 
A3M "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-amine  
A3M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-amino-3-methyl-1-pyrrolidin-1-yl-butan-1-one 
# 
