data_K21
#

_chem_comp.id                                   K21
_chem_comp.name                                 "4-[3-{1-(4-BENZYL)PIPERODINYL}PROPIONYL]-7-METHOXY-2,3,4,5-TERTRAHYDRO-1,4-BENZOTHIAZEPINE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H32 N2 O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        K201
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    1999-07-08
_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                       424.599
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    K21
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1HAK
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
K21  C1    C1    C  0  1  Y  N  N  20.950  27.635  -24.668   1.365  -1.552  -5.146  C1    K21   1  
K21  C2    C2    C  0  1  Y  N  N  20.440  26.340  -24.611   0.073  -1.246  -4.746  C2    K21   2  
K21  C3    C3    C  0  1  Y  N  N  20.084  25.657  -25.785  -0.278   0.069  -4.506  C3    K21   3  
K21  C4    C4    C  0  1  Y  N  N  20.297  26.226  -27.038   0.653   1.072  -4.682  C4    K21   4  
K21  C5    C5    C  0  1  Y  N  N  20.732  27.552  -27.115   1.947   0.773  -5.085  C5    K21   5  
K21  C6    C6    C  0  1  Y  N  N  21.036  28.252  -25.930   2.302  -0.542  -5.315  C6    K21   6  
K21  C10   C10   C  0  1  N  N  N  19.486  24.287  -25.722  -1.682   0.397  -4.055  C10   K21   7  
K21  N11   N11   N  0  1  N  N  N  18.041  24.098  -26.042  -1.646   0.791  -2.642  N11   K21   8  
K21  C12   C12   C  0  1  N  N  N  17.515  24.325  -27.421  -1.425   2.173  -2.254  C12   K21   9  
K21  C13   C13   C  0  1  N  N  N  18.184  25.389  -28.311  -0.035   2.694  -2.591  C13   K21  10  
K21  S14   S14   S  0  1  N  N  N  19.978  25.192  -28.493   0.182   2.754  -4.394  S14   K21  11  
K21  C21   C21   C  0  1  N  N  N  17.188  23.499  -25.148  -1.821  -0.145  -1.689  C21   K21  12  
K21  C22   C22   C  0  1  N  N  N  17.563  23.553  -23.635  -1.785   0.245  -0.234  C22   K21  13  
K21  O23   O23   O  0  1  N  N  N  16.132  22.982  -25.499  -2.006  -1.302  -2.001  O23   K21  14  
K21  C24   C24   C  0  1  N  N  N  18.675  22.645  -23.027  -2.008  -0.995   0.633  C24   K21  15  
K21  N27   N27   N  0  1  N  N  N  19.105  21.380  -23.677  -1.974  -0.613   2.051  N27   K21  16  
K21  C30   C30   C  0  1  N  N  N  19.710  20.402  -22.731  -2.193  -1.841   2.823  C30   K21  17  
K21  C31   C31   C  0  1  N  N  N  21.257  20.383  -22.778  -2.163  -1.524   4.319  C31   K21  18  
K21  C32   C32   C  0  1  N  N  N  21.796  19.947  -24.166  -0.787  -0.963   4.688  C32   K21  19  
K21  C33   C33   C  0  1  N  N  N  20.785  20.305  -25.267  -0.491   0.250   3.802  C33   K21  20  
K21  C34   C34   C  0  1  N  N  N  19.976  21.531  -24.863  -0.608  -0.159   2.332  C34   K21  21  
K21  C43   C43   C  0  1  N  N  N  22.090  18.437  -24.233  -0.784  -0.537   6.157  C43   K21  22  
K21  C45   C45   C  0  1  Y  N  N  23.373  18.369  -26.371   0.830   1.363   6.366  C45   K21  23  
K21  C48   C48   C  0  1  Y  N  N  24.569  18.255  -27.067   2.073   1.869   6.697  C48   K21  24  
K21  C49   C49   C  0  1  Y  N  N  25.741  17.969  -26.378   3.056   1.026   7.180  C49   K21  25  
K21  C50   C50   C  0  1  Y  N  N  25.699  17.741  -25.001   2.796  -0.322   7.333  C50   K21  26  
K21  C51   C51   C  0  1  Y  N  N  24.500  17.842  -24.314   1.552  -0.827   7.006  C51   K21  27  
K21  C52   C52   C  0  1  Y  N  N  23.342  18.192  -24.995   0.570   0.014   6.518  C52   K21  28  
K21  O58   O58   O  0  1  N  N  N  21.352  28.206  -23.445   1.715  -2.845  -5.378  O58   K21  29  
K21  C59   C59   C  0  1  N  N  N  22.090  29.422  -23.522   3.087  -2.838  -5.776  C59   K21  30  
K21  H2    H2    H  0  1  N  N  N  20.317  25.852  -23.629  -0.655  -2.033  -4.619  H2    K21  31  
K21  H5    H5    H  0  1  N  N  N  20.834  28.040  -28.098   2.672   1.563  -5.217  H5    K21  32  
K21  H6    H6    H  0  1  N  N  N  21.348  29.307  -25.991   3.307  -0.784  -5.627  H6    K21  33  
K21  H101  1H10  H  0  0  N  N  N  20.085  23.607  -26.371  -2.318  -0.480  -4.173  H101  K21  34  
K21  H102  2H10  H  0  0  N  N  N  19.685  23.858  -24.711  -2.076   1.218  -4.653  H102  K21  35  
K21  H121  1H12  H  0  0  N  N  N  17.509  23.352  -27.967  -1.577   2.261  -1.179  H121  K21  36  
K21  H122  2H12  H  0  0  N  N  N  16.423  24.545  -27.356  -2.162   2.798  -2.759  H122  K21  37  
K21  H131  1H13  H  0  0  N  N  N  17.693  25.424  -29.311   0.714   2.031  -2.158  H131  K21  38  
K21  H132  2H13  H  0  0  N  N  N  17.940  26.413  -27.943   0.086   3.695  -2.178  H132  K21  39  
K21  H221  1H22  H  0  0  N  N  N  17.812  24.610  -23.384  -0.815   0.683   0.001  H221  K21  40  
K21  H222  2H22  H  0  0  N  N  N  16.630  23.387  -23.047  -2.571   0.974  -0.034  H222  K21  41  
K21  H241  1H24  H  0  0  N  N  N  19.582  23.274  -22.877  -2.979  -1.432   0.397  H241  K21  42  
K21  H242  2H24  H  0  0  N  N  N  18.381  22.404  -21.978  -1.223  -1.723   0.433  H242  K21  43  
K21  H301  1H30  H  0  0  N  N  N  19.347  20.579  -21.691  -3.162  -2.266   2.561  H301  K21  44  
K21  H302  2H30  H  0  0  N  N  N  19.295  19.380  -22.898  -1.409  -2.561   2.589  H302  K21  45  
K21  H311  1H31  H  0  0  N  N  N  21.681  21.367  -22.471  -2.931  -0.786   4.550  H311  K21  46  
K21  H312  2H31  H  0  0  N  N  N  21.677  19.747  -21.964  -2.350  -2.435   4.888  H312  K21  47  
K21  H32   H32   H  0  1  N  N  N  22.753  20.495  -24.324  -0.026  -1.727   4.527  H32   K21  48  
K21  H331  1H33  H  0  0  N  N  N  21.279  20.440  -26.257  -1.209   1.042   4.017  H331  K21  49  
K21  H332  2H33  H  0  0  N  N  N  20.129  19.441  -25.526   0.518   0.609   4.000  H332  K21  50  
K21  H341  1H34  H  0  0  N  N  N  19.372  21.886  -25.730   0.092  -0.967   2.124  H341  K21  51  
K21  H342  2H34  H  0  0  N  N  N  20.657  22.401  -24.720  -0.372   0.695   1.698  H342  K21  52  
K21  H431  1H43  H  0  0  N  N  N  22.121  17.973  -23.219  -1.542   0.229   6.315  H431  K21  53  
K21  H432  2H43  H  0  0  N  N  N  21.229  17.863  -24.649  -1.004  -1.400   6.786  H432  K21  54  
K21  H45   H45   H  0  1  N  N  N  22.441  18.601  -26.914   0.062   2.022   5.989  H45   K21  55  
K21  H48   H48   H  0  1  N  N  N  24.588  18.390  -28.161   2.276   2.923   6.578  H48   K21  56  
K21  H49   H49   H  0  1  N  N  N  26.699  17.923  -26.921   4.028   1.422   7.438  H49   K21  57  
K21  H50   H50   H  0  1  N  N  N  26.619  17.479  -24.452   3.564  -0.981   7.710  H50   K21  58  
K21  H51   H51   H  0  1  N  N  N  24.467  17.644  -23.229   1.349  -1.881   7.125  H51   K21  59  
K21  H591  1H59  H  0  0  N  N  N  22.408  29.874  -22.553   3.414  -3.859  -5.974  H591  K21  60  
K21  H592  2H59  H  0  0  N  N  N  22.979  29.279  -24.179   3.201  -2.238  -6.679  H592  K21  61  
K21  H593  3H59  H  0  0  N  N  N  21.516  30.171  -24.115   3.694  -2.411  -4.977  H593  K21  62  
#   #
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
K21  C1   C2    DOUB  Y  N   1  
K21  C1   C6    SING  Y  N   2  
K21  C1   O58   SING  N  N   3  
K21  C2   C3    SING  Y  N   4  
K21  C2   H2    SING  N  N   5  
K21  C3   C4    DOUB  Y  N   6  
K21  C3   C10   SING  N  N   7  
K21  C4   C5    SING  Y  N   8  
K21  C4   S14   SING  N  N   9  
K21  C5   C6    DOUB  Y  N  10  
K21  C5   H5    SING  N  N  11  
K21  C6   H6    SING  N  N  12  
K21  C10  N11   SING  N  N  13  
K21  C10  H101  SING  N  N  14  
K21  C10  H102  SING  N  N  15  
K21  N11  C12   SING  N  N  16  
K21  N11  C21   SING  N  N  17  
K21  C12  C13   SING  N  N  18  
K21  C12  H121  SING  N  N  19  
K21  C12  H122  SING  N  N  20  
K21  C13  S14   SING  N  N  21  
K21  C13  H131  SING  N  N  22  
K21  C13  H132  SING  N  N  23  
K21  C21  C22   SING  N  N  24  
K21  C21  O23   DOUB  N  N  25  
K21  C22  C24   SING  N  N  26  
K21  C22  H221  SING  N  N  27  
K21  C22  H222  SING  N  N  28  
K21  C24  N27   SING  N  N  29  
K21  C24  H241  SING  N  N  30  
K21  C24  H242  SING  N  N  31  
K21  N27  C30   SING  N  N  32  
K21  N27  C34   SING  N  N  33  
K21  C30  C31   SING  N  N  34  
K21  C30  H301  SING  N  N  35  
K21  C30  H302  SING  N  N  36  
K21  C31  C32   SING  N  N  37  
K21  C31  H311  SING  N  N  38  
K21  C31  H312  SING  N  N  39  
K21  C32  C33   SING  N  N  40  
K21  C32  C43   SING  N  N  41  
K21  C32  H32   SING  N  N  42  
K21  C33  C34   SING  N  N  43  
K21  C33  H331  SING  N  N  44  
K21  C33  H332  SING  N  N  45  
K21  C34  H341  SING  N  N  46  
K21  C34  H342  SING  N  N  47  
K21  C43  C52   SING  N  N  48  
K21  C43  H431  SING  N  N  49  
K21  C43  H432  SING  N  N  50  
K21  C45  C48   DOUB  Y  N  51  
K21  C45  C52   SING  Y  N  52  
K21  C45  H45   SING  N  N  53  
K21  C48  C49   SING  Y  N  54  
K21  C48  H48   SING  N  N  55  
K21  C49  C50   DOUB  Y  N  56  
K21  C49  H49   SING  N  N  57  
K21  C50  C51   SING  Y  N  58  
K21  C50  H50   SING  N  N  59  
K21  C51  C52   DOUB  Y  N  60  
K21  C51  H51   SING  N  N  61  
K21  O58  C59   SING  N  N  62  
K21  C59  H591  SING  N  N  63  
K21  C59  H592  SING  N  N  64  
K21  C59  H593  SING  N  N  65  
#   #
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
K21  SMILES            ACDLabs               10.04  "O=C(N1Cc2c(SCC1)ccc(OC)c2)CCN4CCC(Cc3ccccc3)CC4"  
K21  SMILES_CANONICAL  CACTVS                3.341  "COc1ccc2SCCN(Cc2c1)C(=O)CCN3CCC(CC3)Cc4ccccc4"  
K21  SMILES            CACTVS                3.341  "COc1ccc2SCCN(Cc2c1)C(=O)CCN3CCC(CC3)Cc4ccccc4"  
K21  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "COc1ccc2c(c1)CN(CCS2)C(=O)CCN3CCC(CC3)Cc4ccccc4"  
K21  SMILES            "OpenEye OEToolkits"  1.5.0  "COc1ccc2c(c1)CN(CCS2)C(=O)CCN3CCC(CC3)Cc4ccccc4"  
K21  InChI             InChI                 1.03   "InChI=1S/C25H32N2O2S/c1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20/h2-8,18,21H,9-17,19H2,1H3"  
K21  InChIKey          InChI                 1.03   KCWGETCFOVJEPI-UHFFFAOYSA-N  
#   #
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
K21  "SYSTEMATIC NAME"  ACDLabs               10.04  "4-[3-(4-benzylpiperidin-1-yl)propanoyl]-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine"  
K21  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-3-[4-(phenylmethyl)piperidin-1-yl]propan-1-one"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
K21  "Create component"   1999-07-08  EBI   
K21  "Modify descriptor"  2011-06-04  RCSB  
K21  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     K21
_pdbx_chem_comp_synonyms.name        K201
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
