data_JGJ
# 
_chem_comp.id                                    JGJ 
_chem_comp.name                                  "2-methoxy-N-[(1R)-1-phenylethyl]acetamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H15 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-09-10 
_chem_comp.pdbx_modified_date                    2018-10-05 
_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                        193.242 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JGJ 
_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        5QDW 
_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 
JGJ C10  C1  C 0 1 N N N -37.388 34.866 -6.283 1.829  0.250  -0.059 C10  JGJ 1  
JGJ C01  C2  C 0 1 N N N -35.310 32.650 -4.305 -0.532 1.851  1.366  C01  JGJ 2  
JGJ C02  C3  C 0 1 N N R -36.143 32.948 -5.531 -0.498 0.946  0.133  C02  JGJ 3  
JGJ C03  C4  C 0 1 Y N N -35.531 32.315 -6.698 -1.826 0.249  -0.015 C03  JGJ 4  
JGJ C04  C5  C 0 1 Y N N -34.305 32.517 -6.970 -2.759 0.723  -0.918 C04  JGJ 5  
JGJ C05  C6  C 0 1 Y N N -33.725 31.930 -8.061 -3.978 0.084  -1.053 C05  JGJ 6  
JGJ C06  C7  C 0 1 Y N N -34.433 31.131 -8.866 -4.263 -1.029 -0.285 C06  JGJ 7  
JGJ C07  C8  C 0 1 Y N N -35.702 30.911 -8.581 -3.330 -1.504 0.617  C07  JGJ 8  
JGJ C08  C9  C 0 1 Y N N -36.262 31.506 -7.493 -2.109 -0.868 0.748  C08  JGJ 9  
JGJ N09  N1  N 0 1 N N N -36.258 34.330 -5.785 0.562  -0.053 0.289  N09  JGJ 10 
JGJ O11  O1  O 0 1 N N N -38.305 34.234 -6.553 2.090  1.349  -0.501 O11  JGJ 11 
JGJ C12  C10 C 0 1 N N N -37.334 36.203 -6.448 2.921  -0.775 0.107  C12  JGJ 12 
JGJ O13  O2  O 0 1 N N N -36.053 36.542 -6.101 4.165  -0.220 -0.327 O13  JGJ 13 
JGJ C14  C11 C 0 1 N N N -35.907 37.895 -5.885 5.272  -1.115 -0.211 C14  JGJ 14 
JGJ H013 H1  H 0 0 N N N -35.768 33.125 -3.425 -0.727 1.249  2.253  H013 JGJ 15 
JGJ H011 H2  H 0 0 N N N -35.262 31.562 -4.150 0.429  2.355  1.473  H011 JGJ 16 
JGJ H012 H3  H 0 0 N N N -34.294 33.046 -4.447 -1.321 2.594  1.250  H012 JGJ 17 
JGJ H021 H4  H 0 0 N N N -37.144 32.518 -5.378 -0.303 1.548  -0.755 H021 JGJ 18 
JGJ H041 H5  H 0 0 N N N -33.715 33.159 -6.332 -2.537 1.594  -1.517 H041 JGJ 19 
JGJ H051 H6  H 0 0 N N N -32.683 32.114 -8.275 -4.707 0.456  -1.758 H051 JGJ 20 
JGJ H061 H7  H 0 0 N N N -33.975 30.675 -9.732 -5.216 -1.526 -0.388 H061 JGJ 21 
JGJ H071 H8  H 0 0 N N N -36.294 30.261 -9.209 -3.553 -2.374 1.217  H071 JGJ 22 
JGJ H081 H9  H 0 0 N N N -37.302 31.329 -7.263 -1.380 -1.240 1.453  H081 JGJ 23 
JGJ H091 H10 H 0 0 N N N -35.480 34.927 -5.590 0.353  -0.932 0.642  H091 JGJ 24 
JGJ H121 H11 H 0 0 N N N -37.537 36.474 -7.495 2.997  -1.058 1.157  H121 JGJ 25 
JGJ H122 H12 H 0 0 N N N -38.060 36.705 -5.792 2.687  -1.655 -0.491 H122 JGJ 26 
JGJ H142 H13 H 0 0 N N N -34.864 38.113 -5.610 5.397  -1.406 0.832  H142 JGJ 27 
JGJ H143 H14 H 0 0 N N N -36.166 38.443 -6.803 5.087  -2.003 -0.816 H143 JGJ 28 
JGJ H141 H15 H 0 0 N N N -36.574 38.210 -5.069 6.178  -0.620 -0.561 H141 JGJ 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 
JGJ C06 C07  DOUB Y N 1  
JGJ C06 C05  SING Y N 2  
JGJ C07 C08  SING Y N 3  
JGJ C05 C04  DOUB Y N 4  
JGJ C08 C03  DOUB Y N 5  
JGJ C04 C03  SING Y N 6  
JGJ C03 C02  SING N N 7  
JGJ O11 C10  DOUB N N 8  
JGJ C12 C10  SING N N 9  
JGJ C12 O13  SING N N 10 
JGJ C10 N09  SING N N 11 
JGJ O13 C14  SING N N 12 
JGJ N09 C02  SING N N 13 
JGJ C02 C01  SING N N 14 
JGJ C01 H013 SING N N 15 
JGJ C01 H011 SING N N 16 
JGJ C01 H012 SING N N 17 
JGJ C02 H021 SING N N 18 
JGJ C04 H041 SING N N 19 
JGJ C05 H051 SING N N 20 
JGJ C06 H061 SING N N 21 
JGJ C07 H071 SING N N 22 
JGJ C08 H081 SING N N 23 
JGJ N09 H091 SING N N 24 
JGJ C12 H121 SING N N 25 
JGJ C12 H122 SING N N 26 
JGJ C14 H142 SING N N 27 
JGJ C14 H143 SING N N 28 
JGJ C14 H141 SING N N 29 
# 
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 
JGJ SMILES           ACDLabs              12.01 "C(NC(C)c1ccccc1)(=O)COC"                                                                       
JGJ InChI            InChI                1.03  "InChI=1S/C11H15NO2/c1-9(12-11(13)8-14-2)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,12,13)/t9-/m1/s1" 
JGJ InChIKey         InChI                1.03  LJEDIKNIRTZHGK-SECBINFHSA-N                                                                     
JGJ SMILES_CANONICAL CACTVS               3.385 "COCC(=O)N[C@H](C)c1ccccc1"                                                                     
JGJ SMILES           CACTVS               3.385 "COCC(=O)N[CH](C)c1ccccc1"                                                                      
JGJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](c1ccccc1)NC(=O)COC"                                                                     
JGJ SMILES           "OpenEye OEToolkits" 2.0.6 "CC(c1ccccc1)NC(=O)COC"                                                                         
# 
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 
JGJ "SYSTEMATIC NAME" ACDLabs              12.01 "2-methoxy-N-[(1R)-1-phenylethyl]acetamide"        
JGJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-methoxy-~{N}-[(1~{R})-1-phenylethyl]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 
JGJ "Create component" 2018-09-10 RCSB 
JGJ "Initial release"  2018-10-10 RCSB 
# 
