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 ? ##