data_6T1
#

_chem_comp.id                                   6T1
_chem_comp.name                                 "2-[2-[1-[2-(3,4-dichlorophenyl)ethyl]azetidin-3-yl]oxyphenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C30 H34 Cl2 N4 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        AZ13450370
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2016-06-21
_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                       553.523
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    6T1
_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       5KJK
_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
6T1  C1   C1   C   0  1  Y  N  N  -12.626  -56.373  -26.381   1.141   6.332   0.498  C1   6T1   1  
6T1  C2   C2   C   0  1  Y  N  N  -12.221  -57.683  -26.560  -0.224   6.441   0.300  C2   6T1   2  
6T1  C3   C3   C   0  1  Y  N  N  -13.164  -58.696  -26.681  -0.980   5.320   0.017  C3   6T1   3  
6T1  C7   C4   C   0  1  Y  N  N  -16.390  -56.678  -26.335   1.666   2.638   0.039  C7   6T1   4  
6T1  C8   C5   C   0  1  Y  N  N  -16.844  -55.759  -25.389   3.040   2.536   0.239  C8   6T1   5  
6T1  C9   C6   C   0  1  Y  N  N  -18.197  -55.438  -25.352   3.644   1.281   0.150  C9   6T1   6  
6T1  C10  C7   C   0  1  Y  N  N  -19.063  -56.090  -26.220   2.836   0.176  -0.139  C10  6T1   7  
6T1  C11  C8   C   0  1  Y  N  N  -18.533  -56.990  -27.124   1.479   0.363  -0.324  C11  6T1   8  
6T1  C12  C9   C   0  1  N  N  N  -18.658  -54.356  -24.434   5.103   1.123   0.354  C12  6T1   9  
6T1  C13  C10  C   0  1  N  N  N  -20.332  -53.686  -22.780   7.110  -0.254   0.466  C13  6T1  10  
6T1  C14  C11  C   0  1  N  N  N  -19.934  -54.250  -21.435   7.490  -1.728   0.309  C14  6T1  11  
6T1  C15  C12  C   0  1  N  N  N  -18.442  -54.543  -21.280   8.997  -1.892   0.521  C15  6T1  12  
6T1  C16  C13  C   0  1  N  N  N  -16.569  -54.953  -19.740  10.757  -3.543   0.799  C16  6T1  13  
6T1  C19  C14  C   0  1  N  N  N  -18.465  -56.248  -19.461   9.299  -3.724  -1.054  C19  6T1  14  
6T1  C20  C15  C   0  1  N  N  N  -15.849  -60.016  -27.869  -2.493   3.182  -0.665  C20  6T1  15  
6T1  C21  C16  C   0  1  N  N  N  -17.340  -60.255  -28.089  -3.457   2.759   0.458  C21  6T1  16  
6T1  C22  C17  C   0  1  N  N  N  -15.712  -61.542  -27.825  -3.116   2.044  -1.493  C22  6T1  17  
6T1  C24  C18  C   0  1  N  N  N  -17.680  -64.071  -27.157  -5.880   0.423  -1.240  C24  6T1  18  
6T1  C27  C19  C   0  1  Y  N  N  -15.755  -65.274  -24.094  -6.318  -3.316  -0.951  C27  6T1  19  
6T1  C30  C20  C   0  1  Y  N  N  -15.488  -65.263  -26.860  -7.520  -1.010  -0.007  C30  6T1  20  
6T1  CL2  CL1  CL  0  0  N  N  N  -13.410  -66.552  -23.680  -8.037  -4.956   0.347  CL2  6T1  21  
6T1  C28  C21  C   0  1  Y  N  N  -14.655  -65.882  -24.687  -7.415  -3.401  -0.113  C28  6T1  22  
6T1  C26  C22  C   0  1  Y  N  N  -16.709  -64.660  -24.886  -5.820  -2.078  -1.312  C26  6T1  23  
6T1  C29  C23  C   0  1  Y  N  N  -14.536  -65.886  -26.075  -8.017  -2.247   0.360  C29  6T1  24  
6T1  CL1  CL2  CL  0  0  N  N  N  -13.230  -66.720  -26.858  -9.398  -2.353   1.406  CL1  6T1  25  
6T1  C25  C24  C   0  1  Y  N  N  -16.592  -64.649  -26.277  -6.420  -0.925  -0.840  C25  6T1  26  
6T1  C23  C25  C   0  1  N  N  N  -18.018  -62.604  -26.870  -4.826   0.871  -0.226  C23  6T1  27  
6T1  N4   N1   N   0  1  N  N  N  -17.143  -61.629  -27.545  -4.299   2.186  -0.616  N4   6T1  28  
6T1  O2   O1   O   0  1  N  N  N  -15.520  -59.345  -26.611  -1.115   2.974  -0.348  O2   6T1  29  
6T1  C4   C26  C   0  1  Y  N  N  -14.521  -58.384  -26.599  -0.373   4.077  -0.070  C4   6T1  30  
6T1  C5   C27  C   0  1  Y  N  N  -14.955  -57.058  -26.423   1.007   3.963   0.130  C5   6T1  31  
6T1  C6   C28  C   0  1  Y  N  N  -13.978  -56.062  -26.317   1.759   5.101   0.414  C6   6T1  32  
6T1  N1   N2   N   0  1  Y  N  N  -17.220  -57.274  -27.211   0.941   1.562  -0.238  N1   6T1  33  
6T1  O1   O2   O   0  1  N  N  N  -17.943  -53.387  -24.189   5.791   2.093   0.604  O1   6T1  34  
6T1  N2   N3   N   0  1  N  N  N  -19.852  -54.533  -23.861   5.668  -0.098   0.264  N2   6T1  35  
6T1  N3   N4   N   0  1  N  N  N  -18.019  -54.931  -19.938   9.361  -3.307   0.370  N3   6T1  36  
6T1  C18  C29  C   0  1  N  N  N  -17.560  -56.526  -18.276  10.184  -4.995  -1.090  C18  6T1  37  
6T1  C17  C30  C   0  1  N  N  N  -16.411  -55.576  -18.375  11.328  -4.648  -0.109  C17  6T1  38  
6T1  H1   H1   H   0  1  N  N  N  -11.889  -55.589  -26.291   1.726   7.214   0.714  H1   6T1  39  
6T1  H2   H2   H   0  1  N  N  N  -11.168  -57.919  -26.606  -0.701   7.408   0.367  H2   6T1  40  
6T1  H3   H3   H   0  1  N  N  N  -12.849  -59.717  -26.837  -2.045   5.411  -0.136  H3   6T1  41  
6T1  H4   H4   H   0  1  N  N  N  -16.154  -55.303  -24.694   3.629   3.414   0.460  H4   6T1  42  
6T1  H5   H5   H   0  1  N  N  N  -20.125  -55.898  -26.189   3.267  -0.811  -0.217  H5   6T1  43  
6T1  H6   H6   H   0  1  N  N  N  -19.210  -57.494  -27.798   0.851  -0.486  -0.547  H6   6T1  44  
6T1  H7   H7   H   0  1  N  N  N  -19.900  -52.681  -22.891   7.376   0.085   1.467  H7   6T1  45  
6T1  H8   H8   H   0  1  N  N  N  -21.429  -53.621  -22.833   7.647   0.340  -0.273  H8   6T1  46  
6T1  H9   H9   H   0  1  N  N  N  -20.223  -53.524  -20.660   6.953  -2.322   1.048  H9   6T1  47  
6T1  H10  H10  H   0  1  N  N  N  -20.485  -55.189  -21.281   7.225  -2.067  -0.692  H10  6T1  48  
6T1  H11  H11  H   0  1  N  N  N  -18.183  -55.361  -21.968   9.534  -1.297  -0.218  H11  6T1  49  
6T1  H12  H12  H   0  1  N  N  N  -17.886  -53.637  -21.563   9.262  -1.553   1.522  H12  6T1  50  
6T1  H13  H13  H   0  1  N  N  N  -16.076  -55.564  -20.511  11.341  -2.629   0.683  H13  6T1  51  
6T1  H14  H14  H   0  1  N  N  N  -16.154  -53.934  -19.758  10.779  -3.868   1.839  H14  6T1  52  
6T1  H15  H15  H   0  1  N  N  N  -19.520  -56.216  -19.150   8.275  -3.960  -1.341  H15  6T1  53  
6T1  H16  H16  H   0  1  N  N  N  -18.336  -57.012  -20.241   9.710  -2.950  -1.702  H16  6T1  54  
6T1  H17  H17  H   0  1  N  N  N  -15.357  -59.574  -28.748  -2.691   4.176  -1.065  H17  6T1  55  
6T1  H18  H18  H   0  1  N  N  N  -18.000  -59.614  -27.486  -3.042   2.014   1.136  H18  6T1  56  
6T1  H19  H19  H   0  1  N  N  N  -17.658  -60.221  -29.141  -3.920   3.598   0.978  H19  6T1  57  
6T1  H20  H20  H   0  1  N  N  N  -15.407  -61.998  -28.778  -3.306   2.311  -2.533  H20  6T1  58  
6T1  H21  H21  H   0  1  N  N  N  -15.067  -61.917  -27.016  -2.601   1.089  -1.386  H21  6T1  59  
6T1  H22  H22  H   0  1  N  N  N  -18.592  -64.668  -27.012  -5.426   0.354  -2.229  H22  6T1  60  
6T1  H23  H23  H   0  1  N  N  N  -17.353  -64.149  -28.204  -6.693   1.148  -1.263  H23  6T1  61  
6T1  H24  H24  H   0  1  N  N  N  -15.865  -65.281  -23.020  -5.848  -4.215  -1.320  H24  6T1  62  
6T1  H25  H25  H   0  1  N  N  N  -15.374  -65.253  -27.934  -7.992  -0.109   0.357  H25  6T1  63  
6T1  H26  H26  H   0  1  N  N  N  -17.558  -64.181  -24.420  -4.960  -2.011  -1.962  H26  6T1  64  
6T1  H27  H27  H   0  1  N  N  N  -17.941  -62.440  -25.785  -5.279   0.940   0.763  H27  6T1  65  
6T1  H28  H28  H   0  1  N  N  N  -19.052  -62.420  -27.196  -4.012   0.146  -0.203  H28  6T1  66  
6T1  H30  H30  H   0  1  N  N  N  -14.280  -55.034  -26.183   2.825   5.020   0.566  H30  6T1  67  
6T1  H31  H31  H   0  1  N  N  N  -20.437  -55.275  -24.187   5.119  -0.872   0.064  H31  6T1  68  
6T1  H33  H33  H   0  1  N  N  N  -18.107  -56.362  -17.336   9.627  -5.864  -0.740  H33  6T1  69  
6T1  H34  H34  H   0  1  N  N  N  -17.197  -57.564  -18.313  10.573  -5.166  -2.094  H34  6T1  70  
6T1  H35  H35  H   0  1  N  N  N  -15.453  -56.111  -18.298  12.196  -4.278  -0.655  H35  6T1  71  
6T1  H36  H36  H   0  1  N  N  N  -16.467  -54.811  -17.587  11.597  -5.523   0.483  H36  6T1  72  
#   #
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
6T1  C21  C20  SING  N  N   1  
6T1  C21  N4   SING  N  N   2  
6T1  C20  C22  SING  N  N   3  
6T1  C20  O2   SING  N  N   4  
6T1  C22  N4   SING  N  N   5  
6T1  N4   C23  SING  N  N   6  
6T1  N1   C11  DOUB  Y  N   7  
6T1  N1   C7   SING  Y  N   8  
6T1  C24  C23  SING  N  N   9  
6T1  C24  C25  SING  N  N  10  
6T1  C11  C10  SING  Y  N  11  
6T1  C30  C25  DOUB  Y  N  12  
6T1  C30  C29  SING  Y  N  13  
6T1  CL1  C29  SING  N  N  14  
6T1  C3   C4   DOUB  Y  N  15  
6T1  C3   C2   SING  Y  N  16  
6T1  O2   C4   SING  N  N  17  
6T1  C4   C5   SING  Y  N  18  
6T1  C2   C1   DOUB  Y  N  19  
6T1  C5   C7   SING  N  N  20  
6T1  C5   C6   DOUB  Y  N  21  
6T1  C1   C6   SING  Y  N  22  
6T1  C7   C8   DOUB  Y  N  23  
6T1  C25  C26  SING  Y  N  24  
6T1  C10  C9   DOUB  Y  N  25  
6T1  C29  C28  DOUB  Y  N  26  
6T1  C8   C9   SING  Y  N  27  
6T1  C9   C12  SING  N  N  28  
6T1  C26  C27  DOUB  Y  N  29  
6T1  C28  C27  SING  Y  N  30  
6T1  C28  CL2  SING  N  N  31  
6T1  C12  O1   DOUB  N  N  32  
6T1  C12  N2   SING  N  N  33  
6T1  N2   C13  SING  N  N  34  
6T1  C13  C14  SING  N  N  35  
6T1  C14  C15  SING  N  N  36  
6T1  C15  N3   SING  N  N  37  
6T1  N3   C16  SING  N  N  38  
6T1  N3   C19  SING  N  N  39  
6T1  C16  C17  SING  N  N  40  
6T1  C19  C18  SING  N  N  41  
6T1  C17  C18  SING  N  N  42  
6T1  C1   H1   SING  N  N  43  
6T1  C2   H2   SING  N  N  44  
6T1  C3   H3   SING  N  N  45  
6T1  C8   H4   SING  N  N  46  
6T1  C10  H5   SING  N  N  47  
6T1  C11  H6   SING  N  N  48  
6T1  C13  H7   SING  N  N  49  
6T1  C13  H8   SING  N  N  50  
6T1  C14  H9   SING  N  N  51  
6T1  C14  H10  SING  N  N  52  
6T1  C15  H11  SING  N  N  53  
6T1  C15  H12  SING  N  N  54  
6T1  C16  H13  SING  N  N  55  
6T1  C16  H14  SING  N  N  56  
6T1  C19  H15  SING  N  N  57  
6T1  C19  H16  SING  N  N  58  
6T1  C20  H17  SING  N  N  59  
6T1  C21  H18  SING  N  N  60  
6T1  C21  H19  SING  N  N  61  
6T1  C22  H20  SING  N  N  62  
6T1  C22  H21  SING  N  N  63  
6T1  C24  H22  SING  N  N  64  
6T1  C24  H23  SING  N  N  65  
6T1  C27  H24  SING  N  N  66  
6T1  C30  H25  SING  N  N  67  
6T1  C26  H26  SING  N  N  68  
6T1  C23  H27  SING  N  N  69  
6T1  C23  H28  SING  N  N  70  
6T1  C6   H30  SING  N  N  71  
6T1  N2   H31  SING  N  N  72  
6T1  C18  H33  SING  N  N  73  
6T1  C18  H34  SING  N  N  74  
6T1  C17  H35  SING  N  N  75  
6T1  C17  H36  SING  N  N  76  
#   #
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
6T1  InChI             InChI                 1.03   "InChI=1S/C30H34Cl2N4O2/c31-26-9-8-22(18-27(26)32)11-17-36-20-24(21-36)38-29-7-2-1-6-25(29)28-19-23(10-13-33-28)30(37)34-12-5-16-35-14-3-4-15-35/h1-2,6-10,13,18-19,24H,3-5,11-12,14-17,20-21H2,(H,34,37)"  
6T1  InChIKey          InChI                 1.03   AGSYPSPYUHOIIZ-UHFFFAOYSA-N  
6T1  SMILES_CANONICAL  CACTVS                3.385  "Clc1ccc(CCN2CC(C2)Oc3ccccc3c4cc(ccn4)C(=O)NCCCN5CCCC5)cc1Cl"  
6T1  SMILES            CACTVS                3.385  "Clc1ccc(CCN2CC(C2)Oc3ccccc3c4cc(ccn4)C(=O)NCCCN5CCCC5)cc1Cl"  
6T1  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.5  "c1ccc(c(c1)c2cc(ccn2)C(=O)NCCCN3CCCC3)OC4CN(C4)CCc5ccc(c(c5)Cl)Cl"  
6T1  SMILES            "OpenEye OEToolkits"  2.0.5  "c1ccc(c(c1)c2cc(ccn2)C(=O)NCCCN3CCCC3)OC4CN(C4)CCc5ccc(c(c5)Cl)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          6T1
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.5
_pdbx_chem_comp_identifier.identifier       "2-[2-[1-[2-(3,4-dichlorophenyl)ethyl]azetidin-3-yl]oxyphenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
6T1  "Create component"  2016-06-21  RCSB  
6T1  "Initial release"   2016-12-07  RCSB  
6T1  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     6T1
_pdbx_chem_comp_synonyms.name        AZ13450370
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
