data_JJG
# 
_chem_comp.id                                    JJG 
_chem_comp.name                                  "4-[2-(phenylsulfanyl)ethyl]morpholine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H17 N O S" 
_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                        223.334 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JJG 
_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        5QEH 
_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 
JJG C15  C1  C 0 1 N N N -65.512 12.875 0.943  -3.712 1.058  -0.411 C15  JJG 1  
JJG C01  C2  C 0 1 Y N N -68.721 15.669 -4.154 4.930  -1.346 -0.213 C01  JJG 2  
JJG C02  C3  C 0 1 Y N N -69.575 15.081 -3.219 5.133  -0.014 0.102  C02  JJG 3  
JJG C03  C4  C 0 1 Y N N -69.413 13.762 -2.831 4.055  0.838  0.233  C03  JJG 4  
JJG C04  C5  C 0 1 Y N N -68.402 13.011 -3.379 2.764  0.357  0.049  C04  JJG 5  
JJG C05  C6  C 0 1 Y N N -67.551 13.578 -4.327 2.564  -0.982 -0.267 C05  JJG 6  
JJG C06  C7  C 0 1 Y N N -67.697 14.912 -4.697 3.647  -1.827 -0.402 C06  JJG 7  
JJG S07  S1  S 0 1 N N N -68.194 11.299 -2.941 1.385  1.441  0.216  S07  JJG 8  
JJG C08  C8  C 0 1 N N N -68.223 10.882 -1.139 -0.030 0.355  -0.113 C08  JJG 9  
JJG C09  C9  C 0 1 N N N -66.863 11.154 -0.469 -1.326 1.160  -0.005 C09  JJG 10 
JJG N10  N1  N 0 1 N N N -66.881 12.372 0.516  -2.472 0.280  -0.271 N10  JJG 11 
JJG C11  C10 C 0 1 N N N -67.680 12.085 1.754  -2.611 -0.738 0.780  C11  JJG 12 
JJG C12  C11 C 0 1 N N N -66.812 11.640 2.929  -3.777 -1.667 0.433  C12  JJG 13 
JJG O13  O1  O 0 1 N N N -65.790 12.506 3.305  -4.967 -0.890 0.271  O13  JJG 14 
JJG C14  C12 C 0 1 N N N -65.492 13.481 2.351  -4.867 0.110  -0.746 C14  JJG 15 
JJG H151 H1  H 0 0 N N N -64.808 12.030 0.918  -3.925 1.574  0.525  H151 JJG 16 
JJG H152 H2  H 0 0 N N N -65.186 13.645 0.228  -3.596 1.788  -1.212 H152 JJG 17 
JJG H011 H3  H 0 0 N N N -68.857 16.699 -4.449 5.775  -2.010 -0.315 H011 JJG 18 
JJG H021 H4  H 0 0 N N N -70.376 15.665 -2.791 6.136  0.359  0.245  H021 JJG 19 
JJG H031 H5  H 0 0 N N N -70.078 13.326 -2.101 4.214  1.878  0.479  H031 JJG 20 
JJG H051 H6  H 0 0 N N N -66.774 12.978 -4.777 1.562  -1.359 -0.411 H051 JJG 21 
JJG H061 H7  H 0 0 N N N -67.013 15.355 -5.406 3.492  -2.867 -0.648 H061 JJG 22 
JJG H081 H8  H 0 0 N N N -68.993 11.493 -0.644 0.057  -0.061 -1.117 H081 JJG 23 
JJG H082 H9  H 0 0 N N N -68.470 9.816  -1.024 -0.043 -0.456 0.616  H082 JJG 24 
JJG H091 H10 H 0 0 N N N -66.567 10.256 0.094  -1.413 1.575  0.999  H091 JJG 25 
JJG H092 H11 H 0 0 N N N -66.121 11.355 -1.256 -1.313 1.970  -0.734 H092 JJG 26 
JJG H112 H13 H 0 0 N N N -68.221 12.998 2.043  -1.691 -1.318 0.849  H112 JJG 27 
JJG H111 H14 H 0 0 N N N -68.403 11.287 1.529  -2.806 -0.250 1.735  H111 JJG 28 
JJG H121 H15 H 0 0 N N N -67.471 11.502 3.799  -3.558 -2.195 -0.495 H121 JJG 29 
JJG H122 H16 H 0 0 N N N -66.353 10.677 2.660  -3.921 -2.388 1.238  H122 JJG 30 
JJG H142 H17 H 0 0 N N N -64.493 13.893 2.554  -5.799 0.675  -0.794 H142 JJG 31 
JJG H141 H18 H 0 0 N N N -66.239 14.286 2.410  -4.680 -0.366 -1.708 H141 JJG 32 
# 
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 
JJG C06 C05  DOUB Y N 1  
JJG C06 C01  SING Y N 2  
JJG C05 C04  SING Y N 3  
JJG C01 C02  DOUB Y N 4  
JJG C04 S07  SING N N 5  
JJG C04 C03  DOUB Y N 6  
JJG C02 C03  SING Y N 7  
JJG S07 C08  SING N N 8  
JJG C08 C09  SING N N 9  
JJG C09 N10  SING N N 10 
JJG N10 C15  SING N N 11 
JJG N10 C11  SING N N 12 
JJG C15 C14  SING N N 13 
JJG C11 C12  SING N N 14 
JJG C14 O13  SING N N 15 
JJG C12 O13  SING N N 16 
JJG C15 H151 SING N N 17 
JJG C15 H152 SING N N 18 
JJG C01 H011 SING N N 19 
JJG C02 H021 SING N N 20 
JJG C03 H031 SING N N 21 
JJG C05 H051 SING N N 22 
JJG C06 H061 SING N N 23 
JJG C08 H081 SING N N 24 
JJG C08 H082 SING N N 25 
JJG C09 H091 SING N N 26 
JJG C09 H092 SING N N 27 
JJG C11 H112 SING N N 28 
JJG C11 H111 SING N N 29 
JJG C12 H121 SING N N 30 
JJG C12 H122 SING N N 31 
JJG C14 H142 SING N N 32 
JJG C14 H141 SING N N 33 
# 
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 
JJG SMILES           ACDLabs              12.01 C1COCCN1CCSc2ccccc2                                                         
JJG InChI            InChI                1.03  "InChI=1S/C12H17NOS/c1-2-4-12(5-3-1)15-11-8-13-6-9-14-10-7-13/h1-5H,6-11H2" 
JJG InChIKey         InChI                1.03  QDTNFZGZGSMNCU-UHFFFAOYSA-N                                                 
JJG SMILES_CANONICAL CACTVS               3.385 "C1CN(CCO1)CCSc2ccccc2"                                                     
JJG SMILES           CACTVS               3.385 "C1CN(CCO1)CCSc2ccccc2"                                                     
JJG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)SCCN2CCOCC2"                                                     
JJG SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)SCCN2CCOCC2"                                                     
# 
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 
JJG "SYSTEMATIC NAME" ACDLabs              12.01 "4-[2-(phenylsulfanyl)ethyl]morpholine" 
JJG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(2-phenylsulfanylethyl)morpholine"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JJG "Create component" 2018-09-10 RCSB 
JJG "Initial release"  2018-10-10 RCSB 
# 
