data_S3O
#

_chem_comp.id                                   S3O
_chem_comp.name                                 "N-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]acetamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H21 N3 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-10-25
_chem_comp.pdbx_modified_date                   2020-03-27
_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                       295.379
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    S3O
_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       6US2
_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
S3O  C01  C1   C  0  1  N  N  N  16.382  16.662  143.362  -0.216  -3.952   0.722  C01  S3O   1  
S3O  C02  C2   C  0  1  N  N  N  15.920  18.103  143.499  -1.587  -4.204   0.083  C02  S3O   2  
S3O  N03  N1   N  0  1  N  N  N  14.871  18.403  144.451  -2.424  -3.020   0.328  N03  S3O   3  
S3O  C04  C3   C  0  1  Y  N  N  14.228  17.429  145.188  -1.872  -1.757   0.134  C04  S3O   4  
S3O  C05  C4   C  0  1  Y  N  N  14.515  16.057  145.009  -0.501  -1.588  -0.008  C05  S3O   5  
S3O  C06  C5   C  0  1  N  N  N  15.533  15.581  144.016   0.443  -2.759   0.030  C06  S3O   6  
S3O  C07  C6   C  0  1  Y  N  N  13.261  17.824  146.128  -2.697  -0.637   0.080  C07  S3O   7  
S3O  C08  C7   C  0  1  Y  N  N  12.632  16.840  146.869  -2.124   0.613  -0.111  C08  S3O   8  
S3O  N09  N2   N  0  1  Y  N  N  12.916  15.533  146.691  -0.813   0.743  -0.240  N09  S3O   9  
S3O  C10  C8   C  0  1  Y  N  N  13.826  15.133  145.790   0.002  -0.304  -0.195  C10  S3O  10  
S3O  C11  C9   C  0  1  Y  N  N  14.015  13.661  145.746   1.464  -0.102  -0.344  C11  S3O  11  
S3O  N12  N3   N  0  1  N  N  N  11.656  17.211  147.819  -2.938   1.743  -0.167  N12  S3O  12  
S3O  C13  C10  C  0  1  Y  N  N  13.525  12.821  144.699   2.129   0.823   0.459  C13  S3O  13  
S3O  C14  C11  C  0  1  Y  N  N  13.766  11.417  144.763   3.489   1.006   0.316  C14  S3O  14  
S3O  C15  C12  C  0  1  Y  N  N  14.464  10.892  145.861   4.193   0.273  -0.623  C15  S3O  15  
S3O  C16  C13  C  0  1  Y  N  N  14.929  11.710  146.884   3.539  -0.646  -1.423  C16  S3O  16  
S3O  C17  C14  C  0  1  Y  N  N  14.706  13.082  146.824   2.180  -0.841  -1.284  C17  S3O  17  
S3O  C18  C15  C  0  1  N  N  N  13.305  10.436  143.709   4.209   2.006   1.184  C18  S3O  18  
S3O  C19  C16  C  0  1  N  N  N  12.777  13.442  143.535   1.363   1.622   1.482  C19  S3O  19  
S3O  C20  C17  C  0  1  N  N  N  11.067  16.288  148.668  -2.385   2.969  -0.249  C20  S3O  20  
S3O  C21  C18  C  0  1  N  N  N  10.064  16.930  149.588  -3.257   4.196  -0.187  C21  S3O  21  
S3O  O22  O1   O  0  1  N  N  N  11.298  15.081  148.733  -1.184   3.085  -0.373  O22  S3O  22  
S3O  H1   H1   H  0  1  N  N  N  16.433  16.434  142.287  -0.343  -3.735   1.783  H1   S3O  23  
S3O  H2   H2   H  0  1  N  N  N  16.799  18.700  143.784  -1.472  -4.358  -0.990  H2   S3O  24  
S3O  H3   H3   H  0  1  N  N  N  15.000  15.043  143.218   1.344  -2.478   0.576  H3   S3O  25  
S3O  H4   H4   H  0  1  N  N  N  13.016  18.866  146.268  -3.767  -0.739   0.186  H4   S3O  26  
S3O  H5   H5   H  0  1  N  N  N  11.381  18.170  147.881  -3.904   1.648  -0.147  H5   S3O  27  
S3O  H6   H6   H  0  1  N  N  N  14.644   9.828  145.912   5.258   0.420  -0.732  H6   S3O  28  
S3O  H7   H7   H  0  1  N  N  N  15.461  11.283  147.721   4.094  -1.215  -2.154  H7   S3O  29  
S3O  H8   H8   H  0  1  N  N  N  15.071  13.714  147.621   1.671  -1.562  -1.906  H8   S3O  30  
S3O  H9   H9   H  0  1  N  N  N  14.087  10.325  142.943   4.554   1.515   2.094  H9   S3O  31  
S3O  H10  H10  H  0  1  N  N  N  13.110   9.460  144.177   5.064   2.409   0.641  H10  S3O  32  
S3O  H11  H11  H  0  1  N  N  N  12.383  10.809  143.240   3.529   2.817   1.444  H11  S3O  33  
S3O  H12  H12  H  0  1  N  N  N  11.701  13.469  143.762   1.080   2.584   1.054  H12  S3O  34  
S3O  H13  H13  H  0  1  N  N  N  13.142  14.466  143.369   0.466   1.076   1.772  H13  S3O  35  
S3O  H14  H14  H  0  1  N  N  N  12.945  12.841  142.629   1.989   1.785   2.359  H14  S3O  36  
S3O  H15  H15  H  0  1  N  N  N   9.635  16.166  150.253  -4.299   3.896  -0.075  H15  S3O  37  
S3O  H16  H16  H  0  1  N  N  N  10.562  17.703  150.191  -2.963   4.809   0.665  H16  S3O  38  
S3O  H17  H17  H  0  1  N  N  N   9.262  17.390  148.992  -3.142   4.772  -1.106  H17  S3O  39  
S3O  H18  H18  H  0  1  N  N  N  17.390  16.597  143.799   0.411  -4.836   0.601  H18  S3O  40  
S3O  H19  H19  H  0  1  N  N  N  15.563  18.425  142.510  -2.049  -5.082   0.534  H19  S3O  41  
S3O  H20  H20  H  0  1  N  N  N  15.273  19.032  145.116  -3.344  -3.118   0.620  H20  S3O  42  
S3O  H21  H21  H  0  1  N  N  N  16.211  14.888  144.535   0.714  -3.037  -0.988  H21  S3O  43  
#   #
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
S3O  C01  C02  SING  N  N   1  
S3O  C01  C06  SING  N  N   2  
S3O  C02  N03  SING  N  N   3  
S3O  C19  C13  SING  N  N   4  
S3O  C18  C14  SING  N  N   5  
S3O  C06  C05  SING  N  N   6  
S3O  N03  C04  SING  N  N   7  
S3O  C13  C14  DOUB  Y  N   8  
S3O  C13  C11  SING  Y  N   9  
S3O  C14  C15  SING  Y  N  10  
S3O  C05  C04  DOUB  Y  N  11  
S3O  C05  C10  SING  Y  N  12  
S3O  C04  C07  SING  Y  N  13  
S3O  C11  C10  SING  N  N  14  
S3O  C11  C17  DOUB  Y  N  15  
S3O  C10  N09  DOUB  Y  N  16  
S3O  C15  C16  DOUB  Y  N  17  
S3O  C07  C08  DOUB  Y  N  18  
S3O  N09  C08  SING  Y  N  19  
S3O  C17  C16  SING  Y  N  20  
S3O  C08  N12  SING  N  N  21  
S3O  N12  C20  SING  N  N  22  
S3O  C20  O22  DOUB  N  N  23  
S3O  C20  C21  SING  N  N  24  
S3O  C01  H1   SING  N  N  25  
S3O  C02  H2   SING  N  N  26  
S3O  C06  H3   SING  N  N  27  
S3O  C07  H4   SING  N  N  28  
S3O  N12  H5   SING  N  N  29  
S3O  C15  H6   SING  N  N  30  
S3O  C16  H7   SING  N  N  31  
S3O  C17  H8   SING  N  N  32  
S3O  C18  H9   SING  N  N  33  
S3O  C18  H10  SING  N  N  34  
S3O  C18  H11  SING  N  N  35  
S3O  C19  H12  SING  N  N  36  
S3O  C19  H13  SING  N  N  37  
S3O  C19  H14  SING  N  N  38  
S3O  C21  H15  SING  N  N  39  
S3O  C21  H16  SING  N  N  40  
S3O  C21  H17  SING  N  N  41  
S3O  C01  H18  SING  N  N  42  
S3O  C02  H19  SING  N  N  43  
S3O  N03  H20  SING  N  N  44  
S3O  C06  H21  SING  N  N  45  
#   #
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
S3O  SMILES            ACDLabs               12.01  "C2CNc1cc(NC(=O)C)nc(c1C2)c3cccc(c3C)C"  
S3O  InChI             InChI                 1.03   "InChI=1S/C18H21N3O/c1-11-6-4-7-14(12(11)2)18-15-8-5-9-19-16(15)10-17(21-18)20-13(3)22/h4,6-7,10,19H,5,8-9H2,1-3H3,(H,20,21,22)"  
S3O  InChIKey          InChI                 1.03   HKZLJFYLGVHCCO-UHFFFAOYSA-N  
S3O  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)Nc1cc2NCCCc2c(n1)c3cccc(C)c3C"  
S3O  SMILES            CACTVS                3.385  "CC(=O)Nc1cc2NCCCc2c(n1)c3cccc(C)c3C"  
S3O  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cccc(c1C)c2c3c(cc(n2)NC(=O)C)NCCC3"  
S3O  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cccc(c1C)c2c3c(cc(n2)NC(=O)C)NCCC3"  
#   #
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
S3O  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]acetamide"  
S3O  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]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
S3O  "Create component"  2019-10-25  RCSB  
S3O  "Initial release"   2020-04-01  RCSB  
##
