data_SUV
#

_chem_comp.id                                   SUV
_chem_comp.name                                 "[(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H23 Cl N6 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        suvorexant
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2014-10-27
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       450.921
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SUV
_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       4RNB
_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
SUV  C1   C1   C   0  1  Y  N  N  51.005   6.779  55.154  -1.783   1.017  -0.456  C1   SUV   1  
SUV  N1   N1   N   0  1  N  N  N  51.884   5.680  54.892  -0.480   1.387  -0.704  N1   SUV   2  
SUV  O1   O1   O   0  1  Y  N  N  50.208   7.274  54.098  -2.751   1.847  -0.030  O1   SUV   3  
SUV  CL1  CL1  CL  0  0  N  N  N  47.476  11.562  57.061  -7.083  -2.054   0.204  CL1  SUV   4  
SUV  N2   N2   N   0  1  Y  N  N  50.799   7.473  56.292  -2.260  -0.192  -0.605  N2   SUV   5  
SUV  O2   O2   O   0  1  N  N  N  55.632   8.060  54.032   3.887   1.338   0.283  O2   SUV   6  
SUV  C3   C3   C   0  1  Y  N  N  49.822   8.468  55.992  -3.579  -0.185  -0.269  C3   SUV   7  
SUV  N3   N3   N   0  1  N  N  N  54.286   6.346  53.361   2.214   1.362  -1.177  N3   SUV   8  
SUV  C4   C4   C   0  1  Y  N  N  49.205   9.474  56.757  -4.570  -1.166  -0.236  C4   SUV   9  
SUV  N4   N4   N   0  1  Y  N  N  54.726   8.110  50.437   2.853  -0.855   1.936  N4   SUV  10  
SUV  C5   C5   C   0  1  Y  N  N  48.264  10.301  56.146  -5.848  -0.835   0.163  C5   SUV  11  
SUV  N5   N5   N   0  1  Y  N  N  54.334   7.759  49.162   2.658   0.409   2.066  N5   SUV  12  
SUV  C6   C6   C   0  1  Y  N  N  47.908  10.169  54.793  -6.152   0.467   0.531  C6   SUV  13  
SUV  N6   N6   N   0  1  Y  N  N  55.968   7.601  50.798   2.830  -1.441   3.081  N6   SUV  14  
SUV  C7   C7   C   0  1  Y  N  N  48.511   9.173  54.020  -5.180   1.447   0.502  C7   SUV  15  
SUV  C8   C8   C   0  1  Y  N  N  49.465   8.326  54.617  -3.894   1.133   0.097  C8   SUV  16  
SUV  C11  C11  C   0  1  N  N  N  52.004   5.192  53.489  -0.100   1.065  -2.063  C11  SUV  17  
SUV  C12  C12  C   0  1  N  N  N  53.086   5.938  52.650   1.360   0.575  -2.091  C12  SUV  18  
SUV  C14  C14  C   0  1  N  N  R  55.093   5.343  54.116   2.117   2.800  -1.054  C14  SUV  19  
SUV  C15  C15  C   0  1  N  N  N  54.223   4.589  55.163   1.074   3.156   0.037  C15  SUV  20  
SUV  C16  C16  C   0  1  N  N  N  53.031   5.386  55.793  -0.280   2.811  -0.437  C16  SUV  21  
SUV  C17  C17  C   0  1  N  N  N  54.626   7.731  53.392   3.125   0.711  -0.426  C17  SUV  22  
SUV  C19  C19  C   0  1  Y  N  N  53.814   8.800  52.701   3.196  -0.763  -0.465  C19  SUV  23  
SUV  C20  C20  C   0  1  Y  N  N  53.896   8.949  51.284   3.058  -1.507   0.716  C20  SUV  24  
SUV  C21  C21  C   0  1  Y  N  N  53.101   9.969  50.703   3.127  -2.891   0.668  C21  SUV  25  
SUV  C22  C22  C   0  1  Y  N  N  52.272  10.816  51.450   3.330  -3.533  -0.538  C22  SUV  26  
SUV  C23  C23  C   0  1  Y  N  N  52.183  10.683  52.845   3.467  -2.802  -1.706  C23  SUV  27  
SUV  C24  C24  C   0  1  Y  N  N  52.969   9.666  53.429   3.395  -1.424  -1.677  C24  SUV  28  
SUV  C27  C27  C   0  1  Y  N  N  55.358   6.996  48.703   2.497   0.683   3.340  C27  SUV  29  
SUV  C28  C28  C   0  1  Y  N  N  56.358   6.897  49.703   2.616  -0.538   4.012  C28  SUV  30  
SUV  C29  C29  C   0  1  N  N  N  51.277  11.613  53.634   3.688  -3.514  -3.016  C29  SUV  31  
SUV  C30  C30  C   0  1  N  N  N  55.774   4.304  53.196   3.481   3.372  -0.662  C30  SUV  32  
SUV  H1   H1   H   0  1  N  N  N  49.456   9.603  57.799  -4.338  -2.181  -0.523  H1   SUV  33  
SUV  H2   H2   H   0  1  N  N  N  47.176  10.831  54.355  -7.156   0.717   0.841  H2   SUV  34  
SUV  H3   H3   H   0  1  N  N  N  48.249   9.054  52.979  -5.421   2.457   0.801  H3   SUV  35  
SUV  H4   H4   H   0  1  N  N  N  51.031   5.322  52.993  -0.753   0.280  -2.446  H4   SUV  36  
SUV  H5   H5   H   0  1  N  N  N  52.262   4.123  53.515  -0.195   1.953  -2.687  H5   SUV  37  
SUV  H6   H6   H   0  1  N  N  N  52.621   6.843  52.232   1.747   0.665  -3.106  H6   SUV  38  
SUV  H7   H7   H   0  1  N  N  N  53.393   5.271  51.831   1.390  -0.473  -1.792  H7   SUV  39  
SUV  H8   H8   H   0  1  N  N  N  55.885   5.876  54.663   1.805   3.226  -2.007  H8   SUV  40  
SUV  H9   H9   H   0  1  N  N  N  53.805   3.699  54.670   1.295   2.596   0.946  H9   SUV  41  
SUV  H10  H10  H   0  1  N  N  N  54.885   4.276  55.984   1.123   4.224   0.249  H10  SUV  42  
SUV  H11  H11  H   0  1  N  N  N  53.425   6.346  56.157  -0.478   3.366  -1.353  H11  SUV  43  
SUV  H12  H12  H   0  1  N  N  N  52.648   4.801  56.642  -1.000   3.126   0.318  H12  SUV  44  
SUV  H13  H13  H   0  1  N  N  N  53.136  10.100  49.631   3.021  -3.468   1.575  H13  SUV  45  
SUV  H14  H14  H   0  1  N  N  N  51.696  11.579  50.948   3.384  -4.611  -0.571  H14  SUV  46  
SUV  H15  H15  H   0  1  N  N  N  52.921   9.542  54.501   3.497  -0.859  -2.592  H15  SUV  47  
SUV  H16  H16  H   0  1  N  N  N  55.404   6.536  47.727   2.315   1.652   3.780  H16  SUV  48  
SUV  H17  H17  H   0  1  N  N  N  57.284   6.349  49.609   2.541  -0.705   5.076  H17  SUV  49  
SUV  H18  H18  H   0  1  N  N  N  50.274  11.169  53.712   2.725  -3.731  -3.478  H18  SUV  50  
SUV  H19  H19  H   0  1  N  N  N  51.692  11.761  54.642   4.275  -2.880  -3.679  H19  SUV  51  
SUV  H20  H20  H   0  1  N  N  N  51.210  12.583  53.119   4.223  -4.446  -2.836  H20  SUV  52  
SUV  H21  H21  H   0  1  N  N  N  56.352   3.595  53.807   4.261   2.878  -1.241  H21  SUV  53  
SUV  H22  H22  H   0  1  N  N  N  55.006   3.758  52.628   3.499   4.442  -0.867  H22  SUV  54  
SUV  H23  H23  H   0  1  N  N  N  56.449   4.820  52.497   3.654   3.203   0.401  H23  SUV  55  
#   #
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
SUV  C27  N5   DOUB  Y  N   1  
SUV  C27  C28  SING  Y  N   2  
SUV  N5   N4   SING  Y  N   3  
SUV  C28  N6   DOUB  Y  N   4  
SUV  N4   N6   SING  Y  N   5  
SUV  N4   C20  SING  N  N   6  
SUV  C21  C20  DOUB  Y  N   7  
SUV  C21  C22  SING  Y  N   8  
SUV  C20  C19  SING  Y  N   9  
SUV  C22  C23  DOUB  Y  N  10  
SUV  C12  N3   SING  N  N  11  
SUV  C12  C11  SING  N  N  12  
SUV  C19  C17  SING  N  N  13  
SUV  C19  C24  DOUB  Y  N  14  
SUV  C23  C24  SING  Y  N  15  
SUV  C23  C29  SING  N  N  16  
SUV  C30  C14  SING  N  N  17  
SUV  N3   C17  SING  N  N  18  
SUV  N3   C14  SING  N  N  19  
SUV  C17  O2   DOUB  N  N  20  
SUV  C11  N1   SING  N  N  21  
SUV  C7   C8   DOUB  Y  N  22  
SUV  C7   C6   SING  Y  N  23  
SUV  O1   C8   SING  Y  N  24  
SUV  O1   C1   SING  Y  N  25  
SUV  C14  C15  SING  N  N  26  
SUV  C8   C3   SING  Y  N  27  
SUV  C6   C5   DOUB  Y  N  28  
SUV  N1   C1   SING  N  N  29  
SUV  N1   C16  SING  N  N  30  
SUV  C1   N2   DOUB  Y  N  31  
SUV  C15  C16  SING  N  N  32  
SUV  C3   N2   SING  Y  N  33  
SUV  C3   C4   DOUB  Y  N  34  
SUV  C5   C4   SING  Y  N  35  
SUV  C5   CL1  SING  N  N  36  
SUV  C4   H1   SING  N  N  37  
SUV  C6   H2   SING  N  N  38  
SUV  C7   H3   SING  N  N  39  
SUV  C11  H4   SING  N  N  40  
SUV  C11  H5   SING  N  N  41  
SUV  C12  H6   SING  N  N  42  
SUV  C12  H7   SING  N  N  43  
SUV  C14  H8   SING  N  N  44  
SUV  C15  H9   SING  N  N  45  
SUV  C15  H10  SING  N  N  46  
SUV  C16  H11  SING  N  N  47  
SUV  C16  H12  SING  N  N  48  
SUV  C21  H13  SING  N  N  49  
SUV  C22  H14  SING  N  N  50  
SUV  C24  H15  SING  N  N  51  
SUV  C27  H16  SING  N  N  52  
SUV  C28  H17  SING  N  N  53  
SUV  C29  H18  SING  N  N  54  
SUV  C29  H19  SING  N  N  55  
SUV  C29  H20  SING  N  N  56  
SUV  C30  H21  SING  N  N  57  
SUV  C30  H22  SING  N  N  58  
SUV  C30  H23  SING  N  N  59  
#   #
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
SUV  SMILES            ACDLabs               12.01  "O=C(c2cc(ccc2n1nccn1)C)N5C(C)CCN(c3nc4cc(Cl)ccc4o3)CC5"  
SUV  InChI             InChI                 1.03   "InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1"  
SUV  InChIKey          InChI                 1.03   JYTNQNCOQXFQPK-MRXNPFEDSA-N  
SUV  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H]1CCN(CCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5ccc(Cl)cc5n4"  
SUV  SMILES            CACTVS                3.385  "C[CH]1CCN(CCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5ccc(Cl)cc5n4"  
SUV  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "Cc1ccc(c(c1)C(=O)N2CCN(CC[C@H]2C)c3nc4cc(ccc4o3)Cl)n5nccn5"  
SUV  SMILES            "OpenEye OEToolkits"  1.7.6  "Cc1ccc(c(c1)C(=O)N2CCN(CCC2C)c3nc4cc(ccc4o3)Cl)n5nccn5"  
#   #
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
SUV  "SYSTEMATIC NAME"  ACDLabs               12.01  "[(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone"  
SUV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "[(7R)-4-(5-chloranyl-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(1,2,3-triazol-2-yl)phenyl]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
SUV  "Create component"  2014-10-27  RCSB  
SUV  "Initial release"   2014-12-24  RCSB  
SUV  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     SUV
_pdbx_chem_comp_synonyms.name        suvorexant
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
