data_2TZ # _chem_comp.id 2TZ _chem_comp.name "[(2R,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H31 Cl2 N O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-02 _chem_comp.pdbx_modified_date 2014-03-28 _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 556.498 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2TZ _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 4OCC _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 2TZ C17 C17 C 0 1 Y N N -15.884 2.930 -15.802 -3.869 0.028 0.239 C17 2TZ 1 2TZ C16 C16 C 0 1 Y N N -16.794 3.978 -15.572 -5.021 -0.672 -0.073 C16 2TZ 2 2TZ CL2 CL2 CL 0 0 N N N -16.468 5.353 -14.592 -6.456 -0.449 0.877 CL2 2TZ 3 2TZ C15 C15 C 0 1 Y N N -18.046 3.984 -16.163 -5.028 -1.549 -1.143 C15 2TZ 4 2TZ C14 C14 C 0 1 Y N N -18.403 2.919 -17.010 -3.885 -1.725 -1.900 C14 2TZ 5 2TZ C13 C13 C 0 1 Y N N -17.503 1.855 -17.268 -2.734 -1.026 -1.587 C13 2TZ 6 2TZ C6 C6 C 0 1 Y N N -16.227 1.855 -16.662 -2.728 -0.145 -0.522 C6 2TZ 7 2TZ C19 C19 C 0 1 N N R -15.207 0.763 -16.953 -1.473 0.617 -0.182 C19 2TZ 8 2TZ O6 O6 O 0 1 N N N -15.706 -0.559 -16.823 -1.818 1.923 0.294 O6 2TZ 9 2TZ C4 C4 C 0 1 N N R -14.737 -1.607 -16.884 -0.682 2.774 0.463 C4 2TZ 10 2TZ C21 C21 C 0 1 N N N -14.099 -1.937 -15.544 -0.122 3.154 -0.909 C21 2TZ 11 2TZ C23 C23 C 0 1 N N N -15.061 -2.541 -14.497 -1.136 3.985 -1.652 C23 2TZ 12 2TZ O3 O3 O 0 1 N N N -15.312 -1.658 -13.512 -0.860 4.434 -2.887 O3 2TZ 13 2TZ O2 O2 O 0 1 N N N -15.524 -3.643 -14.546 -2.197 4.246 -1.138 O2 2TZ 14 2TZ C5 C5 C 0 1 N N N -13.639 -1.409 -17.936 0.378 2.058 1.255 C5 2TZ 15 2TZ O1 O1 O 0 1 N N N -12.875 -2.344 -18.160 1.279 2.705 1.744 O1 2TZ 16 2TZ N1 N1 N 0 1 N N N -13.556 -0.209 -18.585 0.361 0.732 1.438 N1 2TZ 17 2TZ C18 C18 C 0 1 N N S -12.663 -0.090 -19.741 1.455 0.111 2.188 C18 2TZ 18 2TZ C20 C20 C 0 1 N N N -13.057 -1.010 -20.885 2.544 -0.347 1.216 C20 2TZ 19 2TZ C26 C26 C 0 1 N N R -14.362 0.985 -18.222 -0.707 -0.119 0.919 C26 2TZ 20 2TZ C7 C7 C 0 1 Y N N -13.674 2.337 -18.276 -0.110 -1.383 0.355 C7 2TZ 21 2TZ C8 C8 C 0 1 Y N N -12.580 2.660 -17.435 -0.465 -2.610 0.884 C8 2TZ 22 2TZ C9 C9 C 0 1 Y N N -11.952 3.921 -17.506 0.083 -3.770 0.367 C9 2TZ 23 2TZ C10 C10 C 0 1 Y N N -12.419 4.867 -18.430 0.985 -3.702 -0.679 C10 2TZ 24 2TZ CL1 CL1 CL 0 0 N N N -11.602 6.353 -18.568 1.673 -5.157 -1.329 CL1 2TZ 25 2TZ C11 C11 C 0 1 Y N N -13.511 4.571 -19.268 1.340 -2.473 -1.208 C11 2TZ 26 2TZ C12 C12 C 0 1 Y N N -14.135 3.315 -19.193 0.787 -1.315 -0.694 C12 2TZ 27 2TZ S1 S1 S 0 1 N N N -14.739 -0.723 -21.374 3.152 1.079 0.274 S1 2TZ 28 2TZ O4 O4 O 0 1 N N N -14.954 0.688 -21.536 2.117 1.526 -0.590 O4 2TZ 29 2TZ O5 O5 O 0 1 N N N -15.582 -1.494 -20.497 3.746 2.000 1.179 O5 2TZ 30 2TZ C3 C3 C 0 1 N N N -14.817 -1.442 -23.015 4.463 0.332 -0.733 C3 2TZ 31 2TZ C1 C1 C 0 1 N N N -11.160 -0.176 -19.378 0.922 -1.097 2.962 C1 2TZ 32 2TZ C2 C2 C 0 1 N N N -10.245 0.515 -20.331 -0.164 -0.638 3.938 C2 2TZ 33 2TZ C22 C22 C 0 1 N N N -16.304 -1.429 -23.382 5.525 -0.279 0.184 C22 2TZ 34 2TZ C24 C24 C 0 1 N N N -14.308 -2.901 -23.006 3.864 -0.762 -1.620 C24 2TZ 35 2TZ C25 C25 C 0 1 N N N -14.040 -0.497 -23.946 5.106 1.406 -1.612 C25 2TZ 36 2TZ H1 H1 H 0 1 N N N -14.917 2.944 -15.320 -3.862 0.713 1.074 H1 2TZ 37 2TZ H2 H2 H 0 1 N N N -18.737 4.793 -15.977 -5.927 -2.096 -1.387 H2 2TZ 38 2TZ H3 H3 H 0 1 N N N -19.379 2.912 -17.471 -3.891 -2.410 -2.735 H3 2TZ 39 2TZ H4 H4 H 0 1 N N N -17.791 1.048 -17.925 -1.841 -1.165 -2.178 H4 2TZ 40 2TZ H5 H5 H 0 1 N N N -14.476 0.866 -16.137 -0.847 0.705 -1.070 H5 2TZ 41 2TZ H6 H6 H 0 1 N N N -15.275 -2.517 -17.188 -0.981 3.677 0.995 H6 2TZ 42 2TZ H7 H7 H 0 1 N N N -13.288 -2.659 -15.720 0.795 3.729 -0.781 H7 2TZ 43 2TZ H8 H8 H 0 1 N N N -13.679 -1.009 -15.128 0.093 2.249 -1.477 H8 2TZ 44 2TZ H9 H9 H 0 1 N N N -15.904 -2.048 -12.879 -1.541 4.963 -3.324 H9 2TZ 45 2TZ H10 H10 H 0 1 N N N -12.805 0.930 -20.127 1.873 0.835 2.887 H10 2TZ 46 2TZ H11 H11 H 0 1 N N N -12.949 -2.056 -20.561 3.367 -0.791 1.775 H11 2TZ 47 2TZ H12 H12 H 0 1 N N N -12.395 -0.822 -21.743 2.131 -1.086 0.529 H12 2TZ 48 2TZ H13 H13 H 0 1 N N N -15.115 1.047 -19.021 -1.392 -0.374 1.728 H13 2TZ 49 2TZ H14 H14 H 0 1 N N N -12.221 1.928 -16.727 -1.169 -2.663 1.701 H14 2TZ 50 2TZ H15 H15 H 0 1 N N N -11.121 4.155 -16.857 -0.194 -4.728 0.780 H15 2TZ 51 2TZ H16 H16 H 0 1 N N N -13.869 5.310 -19.969 2.041 -2.420 -2.027 H16 2TZ 52 2TZ H17 H17 H 0 1 N N N -14.972 3.093 -19.838 1.064 -0.356 -1.106 H17 2TZ 53 2TZ H18 H18 H 0 1 N N N -10.877 -1.238 -19.342 0.501 -1.819 2.263 H18 2TZ 54 2TZ H19 H19 H 0 1 N N N -11.022 0.274 -18.384 1.737 -1.561 3.517 H19 2TZ 55 2TZ H20 H20 H 0 1 N N N -9.205 0.399 -19.991 0.235 0.144 4.584 H20 2TZ 56 2TZ H21 H21 H 0 1 N N N -10.355 0.072 -21.332 -1.014 -0.248 3.378 H21 2TZ 57 2TZ H22 H22 H 0 1 N N N -10.500 1.584 -20.374 -0.486 -1.483 4.546 H22 2TZ 58 2TZ H23 H23 H 0 1 N N N -16.853 -2.107 -22.712 6.312 -0.728 -0.421 H23 2TZ 59 2TZ H24 H24 H 0 1 N N N -16.699 -0.408 -23.275 5.951 0.500 0.816 H24 2TZ 60 2TZ H25 H25 H 0 1 N N N -16.428 -1.762 -24.423 5.067 -1.045 0.811 H25 2TZ 61 2TZ H26 H26 H 0 1 N N N -14.921 -3.499 -22.316 3.108 -0.327 -2.273 H26 2TZ 62 2TZ H27 H27 H 0 1 N N N -14.382 -3.321 -24.020 4.652 -1.211 -2.224 H27 2TZ 63 2TZ H28 H28 H 0 1 N N N -13.259 -2.921 -22.676 3.406 -1.527 -0.993 H28 2TZ 64 2TZ H29 H29 H 0 1 N N N -12.974 -0.511 -23.677 4.350 1.842 -2.265 H29 2TZ 65 2TZ H30 H30 H 0 1 N N N -14.160 -0.829 -24.988 5.533 2.185 -0.981 H30 2TZ 66 2TZ H31 H31 H 0 1 N N N -14.431 0.526 -23.840 5.894 0.957 -2.217 H31 2TZ 67 # 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 2TZ C25 C3 SING N N 1 2TZ C22 C3 SING N N 2 2TZ C3 C24 SING N N 3 2TZ C3 S1 SING N N 4 2TZ O4 S1 DOUB N N 5 2TZ S1 C20 SING N N 6 2TZ S1 O5 DOUB N N 7 2TZ C20 C18 SING N N 8 2TZ C2 C1 SING N N 9 2TZ C18 C1 SING N N 10 2TZ C18 N1 SING N N 11 2TZ C11 C12 DOUB Y N 12 2TZ C11 C10 SING Y N 13 2TZ C12 C7 SING Y N 14 2TZ N1 C26 SING N N 15 2TZ N1 C5 SING N N 16 2TZ CL1 C10 SING N N 17 2TZ C10 C9 DOUB Y N 18 2TZ C7 C26 SING N N 19 2TZ C7 C8 DOUB Y N 20 2TZ C26 C19 SING N N 21 2TZ O1 C5 DOUB N N 22 2TZ C5 C4 SING N N 23 2TZ C9 C8 SING Y N 24 2TZ C13 C14 DOUB Y N 25 2TZ C13 C6 SING Y N 26 2TZ C14 C15 SING Y N 27 2TZ C19 O6 SING N N 28 2TZ C19 C6 SING N N 29 2TZ C4 O6 SING N N 30 2TZ C4 C21 SING N N 31 2TZ C6 C17 DOUB Y N 32 2TZ C15 C16 DOUB Y N 33 2TZ C17 C16 SING Y N 34 2TZ C16 CL2 SING N N 35 2TZ C21 C23 SING N N 36 2TZ O2 C23 DOUB N N 37 2TZ C23 O3 SING N N 38 2TZ C17 H1 SING N N 39 2TZ C15 H2 SING N N 40 2TZ C14 H3 SING N N 41 2TZ C13 H4 SING N N 42 2TZ C19 H5 SING N N 43 2TZ C4 H6 SING N N 44 2TZ C21 H7 SING N N 45 2TZ C21 H8 SING N N 46 2TZ O3 H9 SING N N 47 2TZ C18 H10 SING N N 48 2TZ C20 H11 SING N N 49 2TZ C20 H12 SING N N 50 2TZ C26 H13 SING N N 51 2TZ C8 H14 SING N N 52 2TZ C9 H15 SING N N 53 2TZ C11 H16 SING N N 54 2TZ C12 H17 SING N N 55 2TZ C1 H18 SING N N 56 2TZ C1 H19 SING N N 57 2TZ C2 H20 SING N N 58 2TZ C2 H21 SING N N 59 2TZ C2 H22 SING N N 60 2TZ C22 H23 SING N N 61 2TZ C22 H24 SING N N 62 2TZ C22 H25 SING N N 63 2TZ C24 H26 SING N N 64 2TZ C24 H27 SING N N 65 2TZ C24 H28 SING N N 66 2TZ C25 H29 SING N N 67 2TZ C25 H30 SING N N 68 2TZ C25 H31 SING N N 69 # 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 2TZ SMILES ACDLabs 12.01 "Clc1cccc(c1)C3OC(C(=O)N(C3c2ccc(Cl)cc2)C(CC)CS(=O)(=O)C(C)(C)C)CC(=O)O" 2TZ InChI InChI 1.03 "InChI=1S/C26H31Cl2NO6S/c1-5-20(15-36(33,34)26(2,3)4)29-23(16-9-11-18(27)12-10-16)24(17-7-6-8-19(28)13-17)35-21(25(29)32)14-22(30)31/h6-13,20-21,23-24H,5,14-15H2,1-4H3,(H,30,31)/t20-,21+,23+,24+/m0/s1" 2TZ InChIKey InChI 1.03 UQONPZNBMIQADI-XWVZOOPGSA-N 2TZ SMILES_CANONICAL CACTVS 3.385 "CC[C@@H](C[S](=O)(=O)C(C)(C)C)N1[C@@H]([C@H](O[C@H](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3" 2TZ SMILES CACTVS 3.385 "CC[CH](C[S](=O)(=O)C(C)(C)C)N1[CH]([CH](O[CH](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3" 2TZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@@H](CS(=O)(=O)C(C)(C)C)N1[C@@H]([C@H](O[C@@H](C1=O)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl" 2TZ SMILES "OpenEye OEToolkits" 1.7.6 "CCC(CS(=O)(=O)C(C)(C)C)N1C(C(OC(C1=O)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl" # 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 2TZ "SYSTEMATIC NAME" ACDLabs 12.01 "[(2R,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid" 2TZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxidanylidene-morpholin-2-yl]ethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2TZ "Create component" 2014-02-02 RCSB 2TZ "Initial release" 2014-04-02 RCSB #