data_JGP
# 
_chem_comp.id                                    JGP 
_chem_comp.name                                  "(azepan-1-yl)(2H-1,3-benzodioxol-5-yl)methanone" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H17 N O3" 
_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                        247.290 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JGP 
_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        5QDZ 
_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 
JGP C10  C1  C 0 1 N N N -30.000 23.932 -13.347 1.748  1.323  -0.506 C10  JGP 1  
JGP C13  C2  C 0 1 N N N -32.967 23.839 -13.445 4.340  0.160  1.136  C13  JGP 2  
JGP C15  C3  C 0 1 N N N -31.486 22.009 -13.881 3.272  -0.695 -0.930 C15  JGP 3  
JGP C17  C4  C 0 1 N N N -30.816 16.130 -11.326 -4.876 -0.226 0.612  C17  JGP 4  
JGP C01  C5  C 0 1 Y N N -31.086 20.310 -10.255 -0.816 0.744  -1.207 C01  JGP 5  
JGP C02  C6  C 0 1 Y N N -31.457 19.077 -9.801  -2.088 1.261  -1.090 C02  JGP 6  
JGP C03  C7  C 0 1 Y N N -31.197 18.027 -10.583 -3.016 0.652  -0.256 C03  JGP 7  
JGP C04  C8  C 0 1 Y N N -30.550 18.184 -11.788 -2.663 -0.488 0.468  C04  JGP 8  
JGP C05  C9  C 0 1 Y N N -30.189 19.410 -12.208 -1.390 -1.011 0.354  C05  JGP 9  
JGP C06  C10 C 0 1 Y N N -30.475 20.524 -11.413 -0.457 -0.397 -0.486 C06  JGP 10 
JGP C07  C11 C 0 1 N N N -30.075 21.869 -11.857 0.905  -0.953 -0.610 C07  JGP 11 
JGP O08  O1  O 0 1 N N N -29.294 22.431 -11.218 1.069  -2.157 -0.647 O08  JGP 12 
JGP N09  N1  N 0 1 N N N -30.560 22.576 -12.965 1.966  -0.126 -0.683 N09  JGP 13 
JGP C11  C12 C 0 1 N N N -30.812 24.930 -13.814 2.835  1.971  0.371  C11  JGP 14 
JGP C12  C13 C 0 1 N N N -32.081 25.037 -13.152 3.176  1.064  1.528  C12  JGP 15 
JGP C14  C14 C 0 1 N N N -32.445 22.860 -14.375 3.944  -1.060 0.416  C14  JGP 16 
JGP O16  O2  O 0 1 N N N -30.448 17.000 -12.312 -3.742 -0.887 1.203  O16  JGP 17 
JGP O18  O3  O 0 1 N N N -31.434 16.780 -10.366 -4.313 0.964  0.028  O18  JGP 18 
JGP H101 H1  H 0 0 N N N -29.249 23.750 -14.130 1.750  1.803  -1.484 H101 JGP 19 
JGP H102 H2  H 0 0 N N N -29.504 24.329 -12.449 0.776  1.480  -0.037 H102 JGP 20 
JGP H132 H3  H 0 0 N N N -33.915 24.217 -13.855 5.023  0.729  0.505  H132 JGP 21 
JGP H131 H4  H 0 0 N N N -33.159 23.325 -12.492 4.871  -0.133 2.042  H131 JGP 22 
JGP H152 H5  H 0 0 N N N -32.001 21.182 -13.370 3.168  -1.593 -1.539 H152 JGP 23 
JGP H151 H6  H 0 0 N N N -30.916 21.614 -14.734 3.890  0.031  -1.459 H151 JGP 24 
JGP H171 H7  H 0 0 N N N -31.491 15.368 -11.744 -5.327 -0.853 -0.157 H171 JGP 25 
JGP H172 H8  H 0 0 N N N -29.919 15.641 -10.917 -5.611 0.033  1.373  H172 JGP 26 
JGP H011 H9  H 0 0 N N N -31.304 21.165 -9.632  -0.097 1.220  -1.857 H011 JGP 27 
JGP H021 H10 H 0 0 N N N -31.943 18.956 -8.844  -2.364 2.143  -1.649 H021 JGP 28 
JGP H051 H11 H 0 0 N N N -29.681 19.533 -13.153 -1.116 -1.893 0.914  H051 JGP 29 
JGP H111 H12 H 0 0 N N N -30.282 25.886 -13.693 3.728  2.143  -0.228 H111 JGP 30 
JGP H112 H13 H 0 0 N N N -30.999 24.747 -14.882 2.470  2.924  0.754  H112 JGP 31 
JGP H121 H14 H 0 0 N N N -31.913 25.100 -12.067 2.309  0.452  1.779  H121 JGP 32 
JGP H122 H15 H 0 0 N N N -32.588 25.949 -13.498 3.458  1.667  2.392  H122 JGP 33 
JGP H142 H16 H 0 0 N N N -32.006 23.404 -15.225 4.828  -1.669 0.224  H142 JGP 34 
JGP H141 H17 H 0 0 N N N -33.288 22.248 -14.727 3.243  -1.628 1.027  H141 JGP 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 
JGP C14 C15  SING N N 1  
JGP C14 C13  SING N N 2  
JGP C15 N09  SING N N 3  
JGP C11 C10  SING N N 4  
JGP C11 C12  SING N N 5  
JGP C13 C12  SING N N 6  
JGP C10 N09  SING N N 7  
JGP N09 C07  SING N N 8  
JGP O16 C04  SING N N 9  
JGP O16 C17  SING N N 10 
JGP C05 C04  DOUB Y N 11 
JGP C05 C06  SING Y N 12 
JGP C07 C06  SING N N 13 
JGP C07 O08  DOUB N N 14 
JGP C04 C03  SING Y N 15 
JGP C06 C01  DOUB Y N 16 
JGP C17 O18  SING N N 17 
JGP C03 O18  SING N N 18 
JGP C03 C02  DOUB Y N 19 
JGP C01 C02  SING Y N 20 
JGP C10 H101 SING N N 21 
JGP C10 H102 SING N N 22 
JGP C13 H132 SING N N 23 
JGP C13 H131 SING N N 24 
JGP C15 H152 SING N N 25 
JGP C15 H151 SING N N 26 
JGP C17 H171 SING N N 27 
JGP C17 H172 SING N N 28 
JGP C01 H011 SING N N 29 
JGP C02 H021 SING N N 30 
JGP C05 H051 SING N N 31 
JGP C11 H111 SING N N 32 
JGP C11 H112 SING N N 33 
JGP C12 H121 SING N N 34 
JGP C12 H122 SING N N 35 
JGP C14 H142 SING N N 36 
JGP C14 H141 SING N N 37 
# 
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 
JGP SMILES           ACDLabs              12.01 "C1N(CCCCC1)C(c3ccc2OCOc2c3)=O"                                                                  
JGP InChI            InChI                1.03  "InChI=1S/C14H17NO3/c16-14(15-7-3-1-2-4-8-15)11-5-6-12-13(9-11)18-10-17-12/h5-6,9H,1-4,7-8,10H2" 
JGP InChIKey         InChI                1.03  ABPXISKFLMGPJG-UHFFFAOYSA-N                                                                      
JGP SMILES_CANONICAL CACTVS               3.385 "O=C(N1CCCCCC1)c2ccc3OCOc3c2"                                                                    
JGP SMILES           CACTVS               3.385 "O=C(N1CCCCCC1)c2ccc3OCOc3c2"                                                                    
JGP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1C(=O)N3CCCCCC3)OCO2"                                                                  
JGP SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1C(=O)N3CCCCCC3)OCO2"                                                                  
# 
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 
JGP "SYSTEMATIC NAME" ACDLabs              12.01 "(azepan-1-yl)(2H-1,3-benzodioxol-5-yl)methanone" 
JGP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "azepan-1-yl(1,3-benzodioxol-5-yl)methanone"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JGP "Create component" 2018-09-10 RCSB 
JGP "Initial release"  2018-10-10 RCSB 
# 
