data_3PQ
# 
_chem_comp.id                                    3PQ 
_chem_comp.name                                  "2-(4-chlorophenoxy)-N-{[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}acetamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H14 Cl N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-10-02 
_chem_comp.pdbx_modified_date                    2014-12-05 
_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                        311.721 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3PQ 
_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        4WK7 
_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 
3PQ C7  C1  C  0 1 N N N -8.435  5.318  24.019 -5.367 0.602  -0.303 C7  3PQ 1  
3PQ C6  C2  C  0 1 N N N -10.197 4.525  25.515 -3.795 -0.216 -2.073 C6  3PQ 2  
3PQ N1  N1  N  0 1 N N N -7.214  5.727  24.458 -6.038 -0.298 0.441  N1  3PQ 3  
3PQ C5  C3  C  0 1 N N R -8.862  4.182  24.895 -4.010 -0.018 -0.571 C5  3PQ 4  
3PQ C2  C4  C  0 1 N N N -6.800  5.054  25.562 -5.302 -1.390 0.678  C2  3PQ 5  
3PQ C16 C5  C  0 1 Y N N -3.417  0.643  21.934 3.433  -0.634 -0.397 C16 3PQ 6  
3PQ C21 C6  C  0 1 Y N N -4.213  2.189  20.302 4.247  1.285  0.795  C21 3PQ 7  
3PQ C17 C7  C  0 1 Y N N -2.334  0.359  21.125 4.731  -1.075 -0.570 C17 3PQ 8  
3PQ C20 C8  C  0 1 Y N N -3.131  1.905  19.498 5.543  0.839  0.625  C20 3PQ 9  
3PQ C13 C9  C  0 1 N N N -5.590  1.223  23.488 0.871  0.178  -0.102 C13 3PQ 10 
3PQ C9  C10 C  0 1 N N N -8.932  2.925  24.049 -2.896 0.848  0.021  C9  3PQ 11 
3PQ C15 C11 C  0 1 Y N N -4.360  1.563  21.520 3.188  0.549  0.284  C15 3PQ 12 
3PQ C18 C12 C  0 1 Y N N -2.187  0.988  19.907 5.786  -0.339 -0.059 C18 3PQ 13 
3PQ C11 C13 C  0 1 N N N -6.859  1.652  24.186 -0.464 0.817  0.178  C11 3PQ 14 
3PQ N4  N2  N  0 1 N N N -7.797  4.168  25.869 -4.081 -1.318 0.118  N4  3PQ 15 
3PQ N10 N3  N  0 1 N N N -7.642  2.561  23.513 -1.597 0.227  -0.252 N10 3PQ 16 
3PQ O8  O1  O  0 1 N N N -9.074  5.770  23.082 -5.766 1.682  -0.684 O8  3PQ 17 
3PQ O3  O2  O  0 1 N N N -5.734  5.227  26.135 -5.693 -2.341 1.326  O3  3PQ 18 
3PQ O12 O3  O  0 1 N N N -7.158  1.211  25.285 -0.520 1.862  0.791  O12 3PQ 19 
3PQ O14 O4  O  0 1 N N N -5.488  1.925  22.253 1.912  0.987  0.450  O14 3PQ 20 
3PQ CL1 CL1 CL 0 0 N N N -0.833  0.635  18.883 7.416  -0.898 -0.271 CL1 3PQ 21 
3PQ H1  H1  H  0 1 N N N -10.524 3.698  26.163 -3.836 0.750  -2.576 H1  3PQ 22 
3PQ H2  H2  H  0 1 N N N -10.098 5.443  26.114 -2.821 -0.673 -2.244 H2  3PQ 23 
3PQ H3  H3  H  0 1 N N N -10.940 4.684  24.720 -4.576 -0.865 -2.469 H3  3PQ 24 
3PQ H4  H4  H  0 1 N N N -6.679  6.446  24.015 -6.944 -0.171 0.765  H4  3PQ 25 
3PQ H5  H5  H  0 1 N N N -3.526  0.147  22.887 2.610  -1.209 -0.796 H5  3PQ 26 
3PQ H6  H6  H  0 1 N N N -4.951  2.907  19.975 4.058  2.206  1.326  H6  3PQ 27 
3PQ H7  H7  H  0 1 N N N -1.597  -0.361 21.449 4.922  -1.994 -1.103 H7  3PQ 28 
3PQ H8  H8  H  0 1 N N N -3.022  2.402  18.545 6.367  1.412  1.023  H8  3PQ 29 
3PQ H9  H9  H  0 1 N N N -5.621  0.140  23.297 0.902  -0.813 0.350  H9  3PQ 30 
3PQ H10 H10 H  0 1 N N N -4.722  1.459  24.121 1.013  0.090  -1.180 H10 3PQ 31 
3PQ H11 H11 H  0 1 N N N -9.628  3.097  23.214 -2.927 1.839  -0.432 H11 3PQ 32 
3PQ H12 H12 H  0 1 N N N -9.304  2.098  24.672 -3.037 0.936  1.098  H12 3PQ 33 
3PQ H13 H13 H  0 1 N N N -7.789  3.578  26.676 -3.384 -1.991 0.159  H13 3PQ 34 
3PQ H14 H14 H  0 1 N N N -7.320  2.967  22.658 -1.553 -0.609 -0.742 H14 3PQ 35 
# 
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 
3PQ CL1 C18 SING N N 1  
3PQ C20 C18 DOUB Y N 2  
3PQ C20 C21 SING Y N 3  
3PQ C18 C17 SING Y N 4  
3PQ C21 C15 DOUB Y N 5  
3PQ C17 C16 DOUB Y N 6  
3PQ C15 C16 SING Y N 7  
3PQ C15 O14 SING N N 8  
3PQ O14 C13 SING N N 9  
3PQ O8  C7  DOUB N N 10 
3PQ C13 C11 SING N N 11 
3PQ N10 C9  SING N N 12 
3PQ N10 C11 SING N N 13 
3PQ C7  N1  SING N N 14 
3PQ C7  C5  SING N N 15 
3PQ C9  C5  SING N N 16 
3PQ C11 O12 DOUB N N 17 
3PQ N1  C2  SING N N 18 
3PQ C5  C6  SING N N 19 
3PQ C5  N4  SING N N 20 
3PQ C2  N4  SING N N 21 
3PQ C2  O3  DOUB N N 22 
3PQ C6  H1  SING N N 23 
3PQ C6  H2  SING N N 24 
3PQ C6  H3  SING N N 25 
3PQ N1  H4  SING N N 26 
3PQ C16 H5  SING N N 27 
3PQ C21 H6  SING N N 28 
3PQ C17 H7  SING N N 29 
3PQ C20 H8  SING N N 30 
3PQ C13 H9  SING N N 31 
3PQ C13 H10 SING N N 32 
3PQ C9  H11 SING N N 33 
3PQ C9  H12 SING N N 34 
3PQ N4  H13 SING N N 35 
3PQ N10 H14 SING N N 36 
# 
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 
3PQ SMILES           ACDLabs              12.01 "O=C(NCC1(C(=O)NC(=O)N1)C)COc2ccc(Cl)cc2"                                                                                                
3PQ InChI            InChI                1.03  "InChI=1S/C13H14ClN3O4/c1-13(11(19)16-12(20)17-13)7-15-10(18)6-21-9-4-2-8(14)3-5-9/h2-5H,6-7H2,1H3,(H,15,18)(H2,16,17,19,20)/t13-/m1/s1" 
3PQ InChIKey         InChI                1.03  LNIRXDCIYOBRPL-CYBMUJFWSA-N                                                                                                              
3PQ SMILES_CANONICAL CACTVS               3.385 "C[C@]1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1=O"                                                                                               
3PQ SMILES           CACTVS               3.385 "C[C]1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1=O"                                                                                                
3PQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@]1(C(=O)NC(=O)N1)CNC(=O)COc2ccc(cc2)Cl"                                                                                             
3PQ SMILES           "OpenEye OEToolkits" 1.9.2 "CC1(C(=O)NC(=O)N1)CNC(=O)COc2ccc(cc2)Cl"                                                                                                
# 
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 
3PQ "SYSTEMATIC NAME" ACDLabs              12.01 "2-(4-chlorophenoxy)-N-{[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}acetamide"                  
3PQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(4-chloranylphenoxy)-N-[[(4R)-4-methyl-2,5-bis(oxidanylidene)imidazolidin-4-yl]methyl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3PQ "Create component" 2014-10-02 RCSB 
3PQ "Initial release"  2014-12-10 RCSB 
# 
