data_D8P
#

_chem_comp.id                                   D8P
_chem_comp.name                                 "[(2S)-1,9-dimethyl-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H19 N3 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-10-23
_chem_comp.pdbx_modified_date                   2020-04-17
_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                       221.299
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    D8P
_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       5QBI
_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
D8P  C4   C1   C  0  1  Y  N  N  -4.197   1.269  11.251   1.002  -1.000   0.559  C4   D8P   1  
D8P  C5   C2   C  0  1  Y  N  N  -3.738   0.420  10.223   0.655   0.347   0.391  C5   D8P   2  
D8P  C6   C3   C  0  1  N  N  S  -5.260   0.065   8.278  -1.662   0.426  -0.203  C6   D8P   3  
D8P  N1   N1   N  0  1  N  N  N  -4.752  -0.418   9.584  -0.640   0.682   0.754  N1   D8P   4  
D8P  C7   C4   C  0  1  N  N  N  -6.211   1.251   8.498  -2.159  -0.974  -0.484  C7   D8P   5  
D8P  C8   C5   C  0  1  N  N  N  -7.133   1.373   9.728  -1.043  -1.824  -1.126  C8   D8P   6  
D8P  N2   N2   N  0  1  N  N  N  -6.589   0.597  10.952  -0.520  -2.759  -0.061  N2   D8P   7  
D8P  C9   C6   C  0  1  N  N  N  -5.603   1.361  11.784  -0.047  -1.947   1.076  C9   D8P   8  
D8P  C10  C7   C  0  1  N  N  N  -4.218   0.473   7.249  -2.883   1.272   0.186  C10  D8P   9  
D8P  C11  C8   C  0  1  N  N  N  -4.460  -1.836   9.716  -0.707   2.057   1.266  C11  D8P  10  
D8P  O    O1   O  0  1  N  N  N  -4.834   0.964   6.066  -3.878   1.171  -0.836  O    D8P  11  
D8P  N    N3   N  0  1  Y  N  N  -2.451   0.339   9.839   1.528   1.215  -0.073  N    D8P  12  
D8P  C1   C9   C  0  1  Y  N  N  -1.549   1.114  10.464   2.760   0.849  -0.384  C1   D8P  13  
D8P  C    C10  C  0  1  N  N  N  -0.122   0.974  10.025   3.729   1.876  -0.910  C    D8P  14  
D8P  C3   C11  C  0  1  Y  N  N  -3.238   2.067  11.860   2.279  -1.409   0.253  C3   D8P  15  
D8P  C2   C12  C  0  1  Y  N  N  -1.915   1.992  11.472   3.173  -0.460  -0.233  C2   D8P  16  
D8P  H1   H1   H  0  1  N  N  N  -5.856  -0.745   7.833  -1.310   0.831  -1.164  H1   D8P  17  
D8P  H2   H2   H  0  1  N  N  N  -5.577   2.150   8.504  -2.484  -1.443   0.443  H2   D8P  18  
D8P  H3   H3   H  0  1  N  N  N  -6.873   1.275   7.620  -3.006  -0.925  -1.173  H3   D8P  19  
D8P  H4   H4   H  0  1  N  N  N  -7.226   2.436   9.996  -1.454  -2.411  -1.945  H4   D8P  20  
D8P  H5   H5   H  0  1  N  N  N  -8.124   0.973   9.468  -0.241  -1.185  -1.479  H5   D8P  21  
D8P  H6   H6   H  0  1  N  N  N  -7.363   0.349  11.534  -1.248  -3.393   0.233  H6   D8P  22  
D8P  H8   H8   H  0  1  N  N  N  -5.904   2.419  11.803   0.397  -2.605   1.825  H8   D8P  23  
D8P  H9   H9   H  0  1  N  N  N  -5.619   0.957  12.807  -0.872  -1.397   1.514  H9   D8P  24  
D8P  H10  H10  H  0  1  N  N  N  -3.600  -0.402   6.996  -3.292   0.908   1.128  H10  D8P  25  
D8P  H11  H11  H  0  1  N  N  N  -3.580   1.261   7.676  -2.583   2.314   0.298  H11  D8P  26  
D8P  H12  H12  H  0  1  N  N  N  -4.094  -2.043  10.733  -1.619   2.183   1.850  H12  D8P  27  
D8P  H13  H13  H  0  1  N  N  N  -5.375  -2.417   9.530   0.159   2.252   1.899  H13  D8P  28  
D8P  H14  H14  H  0  1  N  N  N  -3.690  -2.121   8.984  -0.711   2.756   0.430  H14  D8P  29  
D8P  H15  H15  H  0  1  N  N  N  -4.164   1.212   5.439  -4.679   1.681  -0.656  H15  D8P  30  
D8P  H16  H16  H  0  1  N  N  N  -0.056   0.222   9.225   4.266   2.330  -0.077  H16  D8P  31  
D8P  H17  H17  H  0  1  N  N  N   0.242   1.941   9.649   4.440   1.395  -1.582  H17  D8P  32  
D8P  H18  H18  H  0  1  N  N  N   0.495   0.656  10.879   3.181   2.647  -1.452  H18  D8P  33  
D8P  H19  H19  H  0  1  N  N  N  -3.529   2.752  12.643   2.581  -2.438   0.381  H19  D8P  34  
D8P  H20  H20  H  0  1  N  N  N  -1.171   2.612  11.950   4.184  -0.744  -0.486  H20  D8P  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
D8P  O    C10  SING  N  N   1  
D8P  C10  C6   SING  N  N   2  
D8P  C6   C7   SING  N  N   3  
D8P  C6   N1   SING  N  N   4  
D8P  C7   C8   SING  N  N   5  
D8P  N1   C11  SING  N  N   6  
D8P  N1   C5   SING  N  N   7  
D8P  C8   N2   SING  N  N   8  
D8P  N    C5   DOUB  Y  N   9  
D8P  N    C1   SING  Y  N  10  
D8P  C    C1   SING  N  N  11  
D8P  C5   C4   SING  Y  N  12  
D8P  C1   C2   DOUB  Y  N  13  
D8P  N2   C9   SING  N  N  14  
D8P  C4   C9   SING  N  N  15  
D8P  C4   C3   DOUB  Y  N  16  
D8P  C2   C3   SING  Y  N  17  
D8P  C6   H1   SING  N  N  18  
D8P  C7   H2   SING  N  N  19  
D8P  C7   H3   SING  N  N  20  
D8P  C8   H4   SING  N  N  21  
D8P  C8   H5   SING  N  N  22  
D8P  N2   H6   SING  N  N  23  
D8P  C9   H8   SING  N  N  24  
D8P  C9   H9   SING  N  N  25  
D8P  C10  H10  SING  N  N  26  
D8P  C10  H11  SING  N  N  27  
D8P  C11  H12  SING  N  N  28  
D8P  C11  H13  SING  N  N  29  
D8P  C11  H14  SING  N  N  30  
D8P  O    H15  SING  N  N  31  
D8P  C    H16  SING  N  N  32  
D8P  C    H17  SING  N  N  33  
D8P  C    H18  SING  N  N  34  
D8P  C3   H19  SING  N  N  35  
D8P  C2   H20  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
D8P  SMILES            ACDLabs               12.01  "c21CNCCC(N(c1nc(cc2)C)C)CO"  
D8P  InChI             InChI                 1.03   "InChI=1S/C12H19N3O/c1-9-3-4-10-7-13-6-5-11(8-16)15(2)12(10)14-9/h3-4,11,13,16H,5-8H2,1-2H3/t11-/m0/s1"  
D8P  InChIKey          InChI                 1.03   SQWOYWAMWYZLDY-NSHDSACASA-N  
D8P  SMILES_CANONICAL  CACTVS                3.385  "CN1[C@H](CO)CCNCc2ccc(C)nc12"  
D8P  SMILES            CACTVS                3.385  "CN1[CH](CO)CCNCc2ccc(C)nc12"  
D8P  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1ccc2c(n1)N([C@@H](CCNC2)CO)C"  
D8P  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1ccc2c(n1)N(C(CCNC2)CO)C"  
#   #
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
D8P  "SYSTEMATIC NAME"  ACDLabs               12.01  "[(2S)-1,9-dimethyl-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol"  
D8P  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "[(2~{S})-1,9-dimethyl-3,4,5,6-tetrahydro-2~{H}-pyrido[2,3-b][1,5]diazocin-2-yl]methanol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
D8P  "Create component"  2017-10-23  RCSB  
D8P  "Initial release"   2020-04-22  RCSB  
##
