data_N7P
# 
_chem_comp.id                                    N7P 
_chem_comp.name                                  1-ACETYL-D-PROLINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H11 N O3" 
_chem_comp.mon_nstd_parent_comp_id               PRO 
_chem_comp.pdbx_synonyms                         N-ACETYLPROLINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-02-21 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        157.167 
_chem_comp.one_letter_code                       P 
_chem_comp.three_letter_code                     N7P 
_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        1NX8 
_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 
N7P O10 O10 O 0 1 N N N 19.728 75.939 64.270 1.044  -0.371 -2.671 O10 N7P 1  
N7P C1  C1  C 0 1 N N N 20.409 76.297 63.289 0.581  0.198  -1.547 C1  N7P 2  
N7P O11 O11 O 0 1 N N N 21.662 76.331 63.302 0.941  1.310  -1.242 O11 N7P 3  
N7P C2  C2  C 0 1 N N S 19.683 76.722 62.029 -0.385 -0.550 -0.667 C2  N7P 4  
N7P N6  N6  N 0 1 N N N 19.424 78.126 62.021 -0.248 -0.106 0.727  N6  N7P 5  
N7P C7  C7  C 0 1 N N N 18.336 78.655 62.595 0.863  -0.217 1.481  C7  N7P 6  
N7P O9  O9  O 0 1 N N N 17.728 78.024 63.454 1.863  -0.723 1.016  O9  N7P 7  
N7P C8  C8  C 0 1 N N N 17.941 79.975 62.221 0.865  0.287  2.901  C8  N7P 8  
N7P C5  C5  C 0 1 N N N 20.492 78.892 61.382 -1.526 0.484  1.163  C5  N7P 9  
N7P C4  C4  C 0 1 N N N 21.026 77.935 60.381 -2.595 -0.159 0.246  C4  N7P 10 
N7P C3  C3  C 0 1 N N N 20.597 76.538 60.824 -1.834 -0.247 -1.103 C3  N7P 11 
N7P H10 H10 H 0 1 N N N 18.778 75.913 64.260 1.665  0.108  -3.236 H10 N7P 12 
N7P H2  H2  H 0 1 N Y N 18.748 76.116 61.992 -0.195 -1.621 -0.730 H2  N7P 13 
N7P H81 1H8 H 0 1 N N N 17.823 80.017 61.113 1.844  0.113  3.347  H81 N7P 14 
N7P H82 2H8 H 0 1 N N N 17.035 80.416 62.699 0.648  1.356  2.906  H82 N7P 15 
N7P H83 3H8 H 0 1 N N N 18.802 80.667 62.372 0.104  -0.240 3.475  H83 N7P 16 
N7P H51 1H5 H 0 1 N N N 21.253 79.308 62.083 -1.510 1.565  1.026  H51 N7P 17 
N7P H52 2H5 H 0 1 N N N 20.176 79.877 60.965 -1.722 0.236  2.206  H52 N7P 18 
N7P H41 1H4 H 0 1 N N N 22.127 78.028 60.231 -3.472 0.480  0.158  H41 N7P 19 
N7P H42 2H4 H 0 1 N N N 20.719 78.177 59.337 -2.870 -1.151 0.604  H42 N7P 20 
N7P H31 1H3 H 0 1 N N N 20.132 75.941 60.006 -2.231 -1.055 -1.718 H31 N7P 21 
N7P H32 2H3 H 0 1 N N N 21.457 75.856 61.024 -1.882 0.702  -1.635 H32 N7P 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 
N7P O10 C1  SING N N 1  
N7P O10 H10 SING N N 2  
N7P C1  O11 DOUB N N 3  
N7P C1  C2  SING N N 4  
N7P C2  N6  SING N N 5  
N7P C2  C3  SING N N 6  
N7P C2  H2  SING N N 7  
N7P N6  C7  SING N N 8  
N7P N6  C5  SING N N 9  
N7P C7  O9  DOUB N N 10 
N7P C7  C8  SING N N 11 
N7P C8  H81 SING N N 12 
N7P C8  H82 SING N N 13 
N7P C8  H83 SING N N 14 
N7P C5  C4  SING N N 15 
N7P C5  H51 SING N N 16 
N7P C5  H52 SING N N 17 
N7P C4  C3  SING N N 18 
N7P C4  H41 SING N N 19 
N7P C4  H42 SING N N 20 
N7P C3  H31 SING N N 21 
N7P C3  H32 SING N N 22 
# 
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 
N7P SMILES           ACDLabs              10.04 "O=C(O)C1N(C(=O)C)CCC1"                                                                
N7P InChI            InChI                1.02b "InChI=1/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1/f/h10H" 
N7P InChIKey         InChI                1.02b GNMSLDIYJOSUSW-GRKKCKJYDU                                                              
N7P SMILES_CANONICAL CACTVS               3.341 "CC(=O)N1CCC[C@H]1C(O)=O"                                                              
N7P SMILES           CACTVS               3.341 "CC(=O)N1CCC[CH]1C(O)=O"                                                               
N7P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N1CCC[C@H]1C(=O)O"                                                              
N7P SMILES           "OpenEye OEToolkits" 1.5.0 "CC(=O)N1CCCC1C(=O)O"                                                                  
# 
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 
N7P "SYSTEMATIC NAME" ACDLabs              10.04 1-acetyl-L-proline                             
N7P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-1-ethanoylpyrrolidine-2-carboxylic acid" 
# 
