data_G6O
#

_chem_comp.id                                   G6O
_chem_comp.name                                 "(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-ol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H19 N O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-07-31
_chem_comp.pdbx_modified_date                   2021-03-05
_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                       249.306
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    G6O
_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       7CMV
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
G6O  C1   C1   C  0  1  Y  N  N   96.460  122.528  117.720  -1.504   0.066  -0.181  C1   G6O   1  
G6O  C2   C2   C  0  1  Y  N  N   96.962  121.556  116.860  -1.622  -1.302   0.017  C2   G6O   2  
G6O  C3   C3   C  0  1  Y  N  N   97.236  123.626  118.063  -2.631   0.867  -0.170  C3   G6O   3  
G6O  C4   C4   C  0  1  Y  N  N   98.238  121.685  116.340  -2.882  -1.859   0.215  C4   G6O   4  
G6O  C5   C5   C  0  1  Y  N  N   98.513  123.753  117.541  -3.884   0.310   0.033  C5   G6O   5  
G6O  C6   C6   C  0  1  Y  N  N   99.013  122.785  116.680  -4.005  -1.059   0.224  C6   G6O   6  
G6O  C7   C7   C  0  1  N  N  R   95.071  122.360  118.275  -0.157   0.683  -0.415  C7   G6O   7  
G6O  C8   C8   C  0  1  N  N  N   94.849  120.276  116.994   0.716  -1.633  -0.432  C8   G6O   8  
G6O  C9   C9   C  0  1  N  N  R   94.198  121.635  117.232   0.924  -0.240   0.158  C9   G6O   9  
G6O  C10  C10  C  0  1  N  N  N   93.097  123.541  119.097   1.249   2.568  -0.073  C10  G6O  10  
G6O  C11  C11  C  0  1  N  N  N   92.326  122.222  118.845   2.375   1.656   0.414  C11  G6O  11  
G6O  C12  C12  C  0  1  N  N  N   91.986  122.064  116.419   3.316  -0.575   0.269  C12  G6O  12  
G6O  C13  C13  C  0  1  N  N  N   91.578  121.004  115.389   4.648  -0.096  -0.313  C13  G6O  13  
G6O  O1   O1   O  0  1  N  N  N   96.188  120.469  116.528  -0.542  -2.127   0.037  O1   G6O  14  
G6O  C14  C14  C  0  1  N  N  N   90.936  121.667  114.180   5.772  -1.022   0.155  C14  G6O  15  
G6O  O3   O2   O  0  1  N  N  N   99.272  124.831  117.875  -4.989   1.101   0.046  O3   G6O  16  
G6O  O2   O3   O  0  1  N  N  N   94.446  123.605  118.592  -0.025   1.966   0.190  O2   G6O  17  
G6O  N    N1   N  0  1  N  N  N   92.744  121.555  117.583   2.237   0.315  -0.181  N    G6O  18  
G6O  H1   H1   H  0  1  N  N  N   96.846  124.378  118.733  -2.535   1.932  -0.321  H1   G6O  19  
G6O  H2   H2   H  0  1  N  N  N   98.629  120.932  115.672  -2.981  -2.924   0.363  H2   G6O  20  
G6O  H3   H3   H  0  1  N  N  N  100.008  122.888  116.274  -4.980  -1.498   0.379  H3   G6O  21  
G6O  H4   H4   H  0  1  N  N  N   95.125  121.731  119.176   0.007   0.780  -1.488  H4   G6O  22  
G6O  H5   H5   H  0  1  N  N  N   94.274  119.720  116.239   0.707  -1.575  -1.521  H5   G6O  23  
G6O  H6   H6   H  0  1  N  N  N   94.866  119.707  117.935   1.518  -2.296  -0.105  H6   G6O  24  
G6O  H7   H7   H  0  1  N  N  N   94.281  122.203  116.294   0.819  -0.286   1.242  H7   G6O  25  
G6O  H8   H8   H  0  1  N  N  N   93.140  123.701  120.185   1.311   3.525   0.446  H8   G6O  26  
G6O  H9   H9   H  0  1  N  N  N   92.526  124.356  118.629   1.355   2.731  -1.145  H9   G6O  27  
G6O  H10  H10  H  0  1  N  N  N   91.251  122.447  118.787   3.336   2.082   0.125  H10  G6O  28  
G6O  H11  H11  H  0  1  N  N  N   92.513  121.537  119.685   2.330   1.574   1.500  H11  G6O  29  
G6O  H12  H12  H  0  1  N  N  N   92.610  122.812  115.908   3.115  -1.591  -0.070  H12  G6O  30  
G6O  H13  H13  H  0  1  N  N  N   91.070  122.544  116.794   3.369  -0.559   1.358  H13  G6O  31  
G6O  H14  H14  H  0  1  N  N  N   90.859  120.310  115.848   4.595  -0.111  -1.402  H14  G6O  32  
G6O  H15  H15  H  0  1  N  N  N   92.471  120.447  115.067   4.849   0.920   0.026  H15  G6O  33  
G6O  H16  H16  H  0  1  N  N  N   90.648  120.897  113.449   5.825  -1.007   1.244  H16  G6O  34  
G6O  H17  H17  H  0  1  N  N  N   90.042  122.223  114.499   5.571  -2.038  -0.184  H17  G6O  35  
G6O  H18  H18  H  0  1  N  N  N   91.654  122.361  113.718   6.720  -0.682  -0.259  H18  G6O  36  
G6O  H19  H19  H  0  1  N  N  N   98.784  125.391  118.467  -5.400   1.217  -0.822  H19  G6O  37  
#   #
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
G6O  C14  C13  SING  N  N   1  
G6O  C13  C12  SING  N  N   2  
G6O  C4   C6   DOUB  Y  N   3  
G6O  C4   C2   SING  Y  N   4  
G6O  C12  N    SING  N  N   5  
G6O  O1   C2   SING  N  N   6  
G6O  O1   C8   SING  N  N   7  
G6O  C6   C5   SING  Y  N   8  
G6O  C2   C1   DOUB  Y  N   9  
G6O  C8   C9   SING  N  N  10  
G6O  C9   N    SING  N  N  11  
G6O  C9   C7   SING  N  N  12  
G6O  C5   O3   SING  N  N  13  
G6O  C5   C3   DOUB  Y  N  14  
G6O  N    C11  SING  N  N  15  
G6O  C1   C3   SING  Y  N  16  
G6O  C1   C7   SING  N  N  17  
G6O  C7   O2   SING  N  N  18  
G6O  O2   C10  SING  N  N  19  
G6O  C11  C10  SING  N  N  20  
G6O  C3   H1   SING  N  N  21  
G6O  C4   H2   SING  N  N  22  
G6O  C6   H3   SING  N  N  23  
G6O  C7   H4   SING  N  N  24  
G6O  C8   H5   SING  N  N  25  
G6O  C8   H6   SING  N  N  26  
G6O  C9   H7   SING  N  N  27  
G6O  C10  H8   SING  N  N  28  
G6O  C10  H9   SING  N  N  29  
G6O  C11  H10  SING  N  N  30  
G6O  C11  H11  SING  N  N  31  
G6O  C12  H12  SING  N  N  32  
G6O  C12  H13  SING  N  N  33  
G6O  C13  H14  SING  N  N  34  
G6O  C13  H15  SING  N  N  35  
G6O  C14  H16  SING  N  N  36  
G6O  C14  H17  SING  N  N  37  
G6O  C14  H18  SING  N  N  38  
G6O  O3   H19  SING  N  N  39  
#   #
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
G6O  InChI             InChI                 1.03   "InChI=1S/C14H19NO3/c1-2-5-15-6-7-17-14-11-8-10(16)3-4-13(11)18-9-12(14)15/h3-4,8,12,14,16H,2,5-7,9H2,1H3/t12-,14-/m1/s1"  
G6O  InChIKey          InChI                 1.03   YOILXOMTHPUMRG-TZMCWYRMSA-N  
G6O  SMILES_CANONICAL  CACTVS                3.385  "CCCN1CCO[C@H]2[C@H]1COc3ccc(O)cc23"  
G6O  SMILES            CACTVS                3.385  "CCCN1CCO[CH]2[CH]1COc3ccc(O)cc23"  
G6O  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCCN1CCO[C@H]2[C@H]1COc3c2cc(cc3)O"  
G6O  SMILES            "OpenEye OEToolkits"  2.0.7  "CCCN1CCOC2C1COc3c2cc(cc3)O"  
#
_pdbx_chem_comp_identifier.comp_id          G6O
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "(4~{a}~{R},10~{b}~{R})-4-propyl-3,4~{a},5,10~{b}-tetrahydro-2~{H}-chromeno[4,3-b][1,4]oxazin-9-ol"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
G6O  "Create component"  2020-07-31  PDBJ  
G6O  "Initial release"   2021-03-10  RCSB  
##
