data_4MP
# 
_chem_comp.id                                    4MP 
_chem_comp.name                                  1-(4-METHOXYBENZOYL)-2-PYRROLIDINONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H13 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "ANIRACETAM, 1-P-ANISOYL-2-PYRROLIDINONE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-08-15 
_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                        219.237 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4MP 
_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        2AL5 
_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 
4MP O1   O1   O 0 1 N N N 21.788 78.209 24.379 -3.795 -1.147 -0.369 O1   4MP 1  
4MP O2   O2   O 0 1 N N N 18.164 76.040 24.985 -1.408 -2.107 -0.149 O2   4MP 2  
4MP O3   O3   O 0 1 N N N 20.323 79.493 29.927 4.478  0.121  0.124  O3   4MP 3  
4MP N1   N1   N 0 1 N N N 19.904 76.946 23.829 -1.905 0.053  -0.007 N1   4MP 4  
4MP C1   C1   C 0 1 N N N 21.110 77.641 23.579 -3.232 -0.094 -0.161 C1   4MP 5  
4MP C2   C2   C 0 1 N N N 21.384 77.531 22.119 -3.922 1.246  -0.027 C2   4MP 6  
4MP C3   C3   C 0 1 N N N 20.316 76.774 21.526 -2.861 2.157  0.632  C3   4MP 7  
4MP C4   C4   C 0 1 N N N 19.419 76.290 22.590 -1.546 1.457  0.221  C4   4MP 8  
4MP C5   C5   C 0 1 N N N 19.169 76.742 25.032 -1.017 -0.960 -0.060 C5   4MP 9  
4MP C6   C6   C 0 1 Y N N 19.498 77.450 26.320 0.430  -0.675 -0.012 C6   4MP 10 
4MP C7   C7   C 0 1 Y N N 19.510 78.881 26.411 1.323  -1.657 0.428  C7   4MP 11 
4MP C8   C8   C 0 1 Y N N 19.795 79.519 27.644 2.672  -1.387 0.471  C8   4MP 12 
4MP C9   C9   C 0 1 Y N N 20.070 78.747 28.803 3.147  -0.141 0.079  C9   4MP 13 
4MP C10  C10  C 0 1 Y N N 20.060 77.316 28.711 2.262  0.840  -0.354 C10  4MP 14 
4MP C11  C11  C 0 1 Y N N 19.774 76.676 27.473 0.912  0.577  -0.405 C11  4MP 15 
4MP C12  C12  C 0 1 N N N 20.620 78.835 31.188 4.650  1.463  -0.334 C12  4MP 16 
4MP H21  1H2  H 0 1 N N N 21.533 78.522 21.631 -4.802 1.163  0.611  H21  4MP 17 
4MP H22  2H2  H 0 1 N N N 22.390 77.104 21.899 -4.197 1.629  -1.010 H22  4MP 18 
4MP H31  1H3  H 0 1 N N N 19.771 77.351 20.742 -2.975 2.167  1.716  H31  4MP 19 
4MP H32  2H3  H 0 1 N N N 20.691 75.946 20.879 -2.908 3.168  0.227  H32  4MP 20 
4MP H41  1H4  H 0 1 N N N 19.360 75.178 22.660 -0.812 1.534  1.022  H41  4MP 21 
4MP H42  2H4  H 0 1 N N N 18.337 76.462 22.381 -1.154 1.900  -0.695 H42  4MP 22 
4MP H7   H7   H 0 1 N N N 19.297 79.498 25.522 0.955  -2.625 0.733  H7   4MP 23 
4MP H8   H8   H 0 1 N N N 19.802 80.620 27.701 3.363  -2.145 0.810  H8   4MP 24 
4MP H10  H10  H 0 1 N N N 20.274 76.701 29.601 2.635  1.806  -0.658 H10  4MP 25 
4MP H11  H11  H 0 1 N N N 19.766 75.575 27.406 0.225  1.338  -0.746 H11  4MP 26 
4MP H121 1H12 H 0 0 N N N 20.825 79.441 32.101 5.710  1.720  -0.316 H121 4MP 27 
4MP H122 2H12 H 0 0 N N N 19.792 78.123 31.417 4.273  1.551  -1.353 H122 4MP 28 
4MP H123 3H12 H 0 0 N N N 21.475 78.138 31.028 4.100  2.143  0.317  H123 4MP 29 
# 
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 
4MP O1  C1   DOUB N N 1  
4MP O2  C5   DOUB N N 2  
4MP O3  C9   SING N N 3  
4MP O3  C12  SING N N 4  
4MP N1  C1   SING N N 5  
4MP N1  C4   SING N N 6  
4MP N1  C5   SING N N 7  
4MP C1  C2   SING N N 8  
4MP C2  C3   SING N N 9  
4MP C2  H21  SING N N 10 
4MP C2  H22  SING N N 11 
4MP C3  C4   SING N N 12 
4MP C3  H31  SING N N 13 
4MP C3  H32  SING N N 14 
4MP C4  H41  SING N N 15 
4MP C4  H42  SING N N 16 
4MP C5  C6   SING N N 17 
4MP C6  C7   DOUB Y N 18 
4MP C6  C11  SING Y N 19 
4MP C7  C8   SING Y N 20 
4MP C7  H7   SING N N 21 
4MP C8  C9   DOUB Y N 22 
4MP C8  H8   SING N N 23 
4MP C9  C10  SING Y N 24 
4MP C10 C11  DOUB Y N 25 
4MP C10 H10  SING N N 26 
4MP C11 H11  SING N N 27 
4MP C12 H121 SING N N 28 
4MP C12 H122 SING N N 29 
4MP C12 H123 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 
4MP SMILES           ACDLabs              10.04 O=C2N(C(=O)c1ccc(OC)cc1)CCC2                                                      
4MP InChI            InChI                1.02b InChI=1/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3 
4MP InChIKey         InChI                1.02b ZXNRTKGTQJPIJK-UHFFFAOYAK                                                         
4MP SMILES_CANONICAL CACTVS               3.341 COc1ccc(cc1)C(=O)N2CCCC2=O                                                        
4MP SMILES           CACTVS               3.341 COc1ccc(cc1)C(=O)N2CCCC2=O                                                        
4MP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1)C(=O)N2CCCC2=O                                                        
4MP SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1)C(=O)N2CCCC2=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 
4MP "SYSTEMATIC NAME" ACDLabs              10.04 1-[(4-methoxyphenyl)carbonyl]pyrrolidin-2-one 
4MP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-(4-methoxyphenyl)carbonylpyrrolidin-2-one   
# 
