data_2U7 # _chem_comp.id 2U7 _chem_comp.name "[(2S,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 2014-02-05 _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 2U7 _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 4OGV _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 2U7 C16 C16 C 0 1 Y N N 15.908 1.938 -37.546 3.298 0.024 -0.805 C16 2U7 1 2U7 C15 C15 C 0 1 Y N N 16.912 2.897 -37.633 4.665 0.221 -0.732 C15 2U7 2 2U7 CL2 CL2 CL 0 0 N N N 16.559 4.453 -38.296 5.415 1.467 -1.680 CL2 2U7 3 2U7 C14 C14 C 0 1 Y N N 18.203 2.609 -37.189 5.435 -0.576 0.096 C14 2U7 4 2U7 C13 C13 C 0 1 Y N N 18.498 1.361 -36.649 4.838 -1.568 0.851 C13 2U7 5 2U7 C12 C12 C 0 1 Y N N 17.498 0.393 -36.561 3.471 -1.764 0.778 C12 2U7 6 2U7 C6 C6 C 0 1 Y N N 16.203 0.689 -37.007 2.702 -0.968 -0.050 C6 2U7 7 2U7 C2 C2 C 0 1 N N R 15.094 -0.353 -36.908 1.211 -1.178 -0.124 C2 2U7 8 2U7 O1 O1 O 0 1 N N N 15.561 -1.605 -37.413 0.915 -2.572 0.020 O1 2U7 9 2U7 C3 C3 C 0 1 N N S 14.447 -2.419 -37.750 -0.461 -2.879 -0.223 C3 2U7 10 2U7 C22 C22 C 0 1 N N N 15.004 -3.764 -38.226 -0.742 -4.323 0.197 C22 2U7 11 2U7 C23 C23 C 0 1 N N N 15.410 -3.639 -39.689 0.038 -5.264 -0.684 C23 2U7 12 2U7 O4 O4 O 0 1 N N N 16.634 -3.665 -39.947 -0.054 -6.590 -0.497 O4 2U7 13 2U7 O3 O3 O 0 1 N N N 14.477 -3.474 -40.507 0.747 -4.824 -1.559 O3 2U7 14 2U7 C4 C4 C 0 1 N N N 13.601 -2.617 -36.502 -1.337 -1.948 0.568 C4 2U7 15 2U7 O2 O2 O 0 1 N N N 12.858 -3.591 -36.470 -2.506 -2.234 0.721 O2 2U7 16 2U7 N1 N1 N 0 1 N N N 13.667 -1.702 -35.412 -0.873 -0.815 1.110 N1 2U7 17 2U7 C17 C17 C 0 1 N N S 12.856 -1.947 -34.194 -1.807 0.055 1.830 C17 2U7 18 2U7 C19 C19 C 0 1 N N N 11.380 -1.648 -34.467 -1.051 0.830 2.911 C19 2U7 19 2U7 C21 C21 C 0 1 N N N 10.662 -1.172 -33.214 -0.415 -0.156 3.895 C21 2U7 20 2U7 C18 C18 C 0 1 N N N 12.997 -3.409 -33.747 -2.446 1.040 0.849 C18 2U7 21 2U7 S1 S1 S 0 1 N N N 14.687 -3.882 -33.229 -3.493 0.133 -0.323 S1 2U7 22 2U7 O5 O5 O 0 1 N N N 15.682 -3.622 -34.323 -2.670 -0.746 -1.078 O5 2U7 23 2U7 O6 O6 O 0 1 N N N 15.018 -3.032 -32.035 -4.609 -0.394 0.381 O6 2U7 24 2U7 C20 C20 C 0 1 N N N 14.717 -5.668 -32.766 -4.072 1.462 -1.413 C20 2U7 25 2U7 C25 C25 C 0 1 N N N 13.379 -6.075 -32.129 -2.871 2.136 -2.078 C25 2U7 26 2U7 C26 C26 C 0 1 N N N 14.980 -6.535 -34.001 -4.989 0.876 -2.489 C26 2U7 27 2U7 C24 C24 C 0 1 N N N 15.841 -5.892 -31.756 -4.846 2.495 -0.591 C24 2U7 28 2U7 C1 C1 C 0 1 N N R 14.570 -0.522 -35.475 0.527 -0.413 1.011 C1 2U7 29 2U7 C5 C5 C 0 1 Y N N 13.868 0.801 -35.104 0.605 1.067 0.734 C5 2U7 30 2U7 C7 C7 C 0 1 Y N N 12.816 1.307 -35.878 -0.029 1.596 -0.374 C7 2U7 31 2U7 C8 C8 C 0 1 Y N N 12.199 2.514 -35.541 0.042 2.953 -0.628 C8 2U7 32 2U7 C9 C9 C 0 1 Y N N 12.652 3.215 -34.426 0.748 3.781 0.227 C9 2U7 33 2U7 CL1 CL1 CL 0 0 N N N 11.919 4.718 -33.996 0.837 5.485 -0.092 CL1 2U7 34 2U7 C10 C10 C 0 1 Y N N 13.700 2.720 -33.652 1.382 3.250 1.336 C10 2U7 35 2U7 C11 C11 C 0 1 Y N N 14.313 1.515 -33.998 1.306 1.894 1.592 C11 2U7 36 2U7 H1 H1 H 0 1 N N N 14.910 2.160 -37.893 2.696 0.649 -1.448 H1 2U7 37 2U7 H2 H2 H 0 1 N N N 18.977 3.358 -37.265 6.503 -0.424 0.153 H2 2U7 38 2U7 H3 H3 H 0 1 N N N 19.496 1.143 -36.300 5.439 -2.190 1.498 H3 2U7 39 2U7 H4 H4 H 0 1 N N N 17.721 -0.581 -36.151 3.005 -2.539 1.368 H4 2U7 40 2U7 H5 H5 H 0 1 N N N 14.255 -0.008 -37.530 0.839 -0.820 -1.083 H5 2U7 41 2U7 H6 H6 H 0 1 N N N 13.841 -1.963 -38.547 -0.675 -2.763 -1.286 H6 2U7 42 2U7 H7 H7 H 0 1 N N N 14.232 -4.541 -38.122 -0.442 -4.464 1.235 H7 2U7 43 2U7 H8 H8 H 0 1 N N N 15.882 -4.035 -37.621 -1.808 -4.529 0.096 H8 2U7 44 2U7 H9 H9 H 0 1 N N N 16.764 -3.538 -40.879 0.465 -7.153 -1.087 H9 2U7 45 2U7 H10 H10 H 0 1 N N N 13.207 -1.293 -33.382 -2.584 -0.552 2.294 H10 2U7 46 2U7 H11 H11 H 0 1 N N N 11.311 -0.865 -35.237 -0.271 1.434 2.447 H11 2U7 47 2U7 H12 H12 H 0 1 N N N 10.892 -2.564 -34.831 -1.745 1.479 3.445 H12 2U7 48 2U7 H13 H13 H 0 1 N N N 9.607 -0.968 -33.450 -1.199 -0.681 4.440 H13 2U7 49 2U7 H14 H14 H 0 1 N N N 10.720 -1.951 -32.440 0.191 -0.877 3.346 H14 2U7 50 2U7 H15 H15 H 0 1 N N N 11.139 -0.252 -32.845 0.215 0.389 4.598 H15 2U7 51 2U7 H16 H16 H 0 1 N N N 12.318 -3.576 -32.898 -3.054 1.758 1.400 H16 2U7 52 2U7 H17 H17 H 0 1 N N N 12.701 -4.055 -34.586 -1.664 1.569 0.304 H17 2U7 53 2U7 H18 H18 H 0 1 N N N 13.190 -5.452 -31.242 -2.319 1.401 -2.664 H18 2U7 54 2U7 H19 H19 H 0 1 N N N 12.567 -5.931 -32.857 -3.219 2.935 -2.734 H19 2U7 55 2U7 H20 H20 H 0 1 N N N 13.421 -7.133 -31.832 -2.218 2.554 -1.312 H20 2U7 56 2U7 H21 H21 H 0 1 N N N 14.995 -7.595 -33.709 -5.845 0.396 -2.015 H21 2U7 57 2U7 H22 H22 H 0 1 N N N 14.183 -6.370 -34.741 -5.337 1.674 -3.144 H22 2U7 58 2U7 H23 H23 H 0 1 N N N 15.951 -6.262 -34.440 -4.437 0.140 -3.074 H23 2U7 59 2U7 H24 H24 H 0 1 N N N 15.662 -5.273 -30.864 -4.193 2.913 0.175 H24 2U7 60 2U7 H25 H25 H 0 1 N N N 15.868 -6.953 -31.467 -5.195 3.293 -1.246 H25 2U7 61 2U7 H26 H26 H 0 1 N N N 16.803 -5.611 -32.210 -5.702 2.014 -0.117 H26 2U7 62 2U7 H27 H27 H 0 1 N N N 15.423 -0.674 -34.798 1.034 -0.631 1.951 H27 2U7 63 2U7 H28 H28 H 0 1 N N N 12.478 0.758 -36.745 -0.580 0.950 -1.041 H28 2U7 64 2U7 H29 H29 H 0 1 N N N 11.383 2.898 -36.136 -0.453 3.367 -1.494 H29 2U7 65 2U7 H30 H30 H 0 1 N N N 14.037 3.269 -32.785 1.933 3.896 2.003 H30 2U7 66 2U7 H31 H31 H 0 1 N N N 15.134 1.137 -33.406 1.797 1.480 2.460 H31 2U7 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 2U7 O3 C23 DOUB N N 1 2U7 O4 C23 SING N N 2 2U7 C23 C22 SING N N 3 2U7 CL2 C15 SING N N 4 2U7 C22 C3 SING N N 5 2U7 C3 O1 SING N N 6 2U7 C3 C4 SING N N 7 2U7 C15 C16 DOUB Y N 8 2U7 C15 C14 SING Y N 9 2U7 C16 C6 SING Y N 10 2U7 O1 C2 SING N N 11 2U7 C14 C13 DOUB Y N 12 2U7 C6 C2 SING N N 13 2U7 C6 C12 DOUB Y N 14 2U7 C2 C1 SING N N 15 2U7 C13 C12 SING Y N 16 2U7 C4 O2 DOUB N N 17 2U7 C4 N1 SING N N 18 2U7 C7 C8 DOUB Y N 19 2U7 C7 C5 SING Y N 20 2U7 C8 C9 SING Y N 21 2U7 C1 N1 SING N N 22 2U7 C1 C5 SING N N 23 2U7 N1 C17 SING N N 24 2U7 C5 C11 DOUB Y N 25 2U7 C19 C17 SING N N 26 2U7 C19 C21 SING N N 27 2U7 C9 CL1 SING N N 28 2U7 C9 C10 DOUB Y N 29 2U7 O5 S1 DOUB N N 30 2U7 C17 C18 SING N N 31 2U7 C26 C20 SING N N 32 2U7 C11 C10 SING Y N 33 2U7 C18 S1 SING N N 34 2U7 S1 C20 SING N N 35 2U7 S1 O6 DOUB N N 36 2U7 C20 C25 SING N N 37 2U7 C20 C24 SING N N 38 2U7 C16 H1 SING N N 39 2U7 C14 H2 SING N N 40 2U7 C13 H3 SING N N 41 2U7 C12 H4 SING N N 42 2U7 C2 H5 SING N N 43 2U7 C3 H6 SING N N 44 2U7 C22 H7 SING N N 45 2U7 C22 H8 SING N N 46 2U7 O4 H9 SING N N 47 2U7 C17 H10 SING N N 48 2U7 C19 H11 SING N N 49 2U7 C19 H12 SING N N 50 2U7 C21 H13 SING N N 51 2U7 C21 H14 SING N N 52 2U7 C21 H15 SING N N 53 2U7 C18 H16 SING N N 54 2U7 C18 H17 SING N N 55 2U7 C25 H18 SING N N 56 2U7 C25 H19 SING N N 57 2U7 C25 H20 SING N N 58 2U7 C26 H21 SING N N 59 2U7 C26 H22 SING N N 60 2U7 C26 H23 SING N N 61 2U7 C24 H24 SING N N 62 2U7 C24 H25 SING N N 63 2U7 C24 H26 SING N N 64 2U7 C1 H27 SING N N 65 2U7 C7 H28 SING N N 66 2U7 C8 H29 SING N N 67 2U7 C10 H30 SING N N 68 2U7 C11 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 2U7 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" 2U7 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" 2U7 InChIKey InChI 1.03 UQONPZNBMIQADI-NEUULRRLSA-N 2U7 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" 2U7 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" 2U7 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" 2U7 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 2U7 "SYSTEMATIC NAME" ACDLabs 12.01 "[(2S,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid" 2U7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(2S,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 2U7 "Create component" 2014-02-05 RCSB 2U7 "Initial release" 2014-04-02 RCSB #