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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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                1.02b KCWGETCFOVJEPI-UHFFFAOYAK                                                                                                                   
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                                                                                             
# 
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 
# 
