data_MK5 # _chem_comp.id MK5 _chem_comp.name "2-[(dichloroacetyl)amino]ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H37 Cl2 N3 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-03 _chem_comp.pdbx_modified_date 2012-07-27 _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 618.570 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MK5 _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 4DJO _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 MK5 C1 C1 C 0 1 N N N 15.499 36.961 18.702 10.136 -1.275 0.768 C1 MK5 1 MK5 O1 O1 O 0 1 N N N 14.939 35.657 18.496 8.944 -1.809 1.348 O1 MK5 2 MK5 C2 C2 C 0 1 Y N N 15.686 34.912 17.626 7.833 -1.027 1.305 C2 MK5 3 MK5 C7 C7 C 0 1 Y N N 15.438 33.548 17.511 6.641 -1.484 1.850 C7 MK5 4 MK5 C6 C6 C 0 1 Y N N 16.181 32.771 16.629 5.514 -0.687 1.805 C6 MK5 5 MK5 C3 C3 C 0 1 Y N N 16.678 35.501 16.848 7.891 0.230 0.723 C3 MK5 6 MK5 C4 C4 C 0 1 Y N N 17.420 34.723 15.967 6.760 1.023 0.681 C4 MK5 7 MK5 C5 C5 C 0 1 Y N N 17.175 33.358 15.856 5.572 0.564 1.219 C5 MK5 8 MK5 S8 S8 S 0 1 N N N 18.129 32.378 14.751 4.132 1.578 1.164 S8 MK5 9 MK5 O9 O9 O 0 1 N N N 18.663 33.264 13.663 3.287 1.132 2.216 O9 MK5 10 MK5 O10 O10 O 0 1 N N N 17.293 31.288 14.189 4.589 2.918 1.049 O10 MK5 11 MK5 N11 N11 N 0 1 N N N 19.421 31.704 15.560 3.341 1.230 -0.249 N11 MK5 12 MK5 C12 C12 C 0 1 N N N 20.025 32.611 16.558 3.652 1.983 -1.467 C12 MK5 13 MK5 C13 C13 C 0 1 N N S 21.327 33.238 16.049 4.727 1.242 -2.264 C13 MK5 14 MK5 C14 C14 C 0 1 N N N 22.127 33.928 17.169 4.185 -0.119 -2.708 C14 MK5 15 MK5 C15 C15 C 0 1 N N N 22.189 32.209 15.322 5.107 2.066 -3.497 C15 MK5 16 MK5 C18 C18 C 0 1 N N N 22.972 32.877 14.199 6.267 1.386 -4.226 C18 MK5 17 MK5 C16 C16 C 0 1 N N N 19.027 30.439 16.209 2.331 0.170 -0.282 C16 MK5 18 MK5 C17 C17 C 0 1 N N R 19.966 29.341 15.685 0.945 0.779 -0.059 C17 MK5 19 MK5 O18 O18 O 0 1 N N N 19.921 28.189 16.522 0.623 1.642 -1.151 O18 MK5 20 MK5 C19 C19 C 0 1 N N S 19.616 28.954 14.248 -0.095 -0.340 0.031 C19 MK5 21 MK5 C32 C32 C 0 1 N N N 18.285 28.188 14.164 -0.183 -1.064 -1.313 C32 MK5 22 MK5 C38 C38 C 0 1 Y N N 17.974 27.833 12.706 -1.115 -2.242 -1.190 C38 MK5 23 MK5 C33 C33 C 0 1 Y N N 18.199 26.540 12.250 -2.464 -2.085 -1.448 C33 MK5 24 MK5 C34 C34 C 0 1 Y N N 17.934 26.205 10.929 -3.319 -3.165 -1.334 C34 MK5 25 MK5 C35 C35 C 0 1 Y N N 17.437 27.169 10.058 -2.826 -4.401 -0.962 C35 MK5 26 MK5 C36 C36 C 0 1 Y N N 17.214 28.464 10.509 -1.477 -4.558 -0.704 C36 MK5 27 MK5 C37 C37 C 0 1 Y N N 17.477 28.791 11.835 -0.621 -3.480 -0.823 C37 MK5 28 MK5 N20 N20 N 0 1 N N N 20.686 28.117 13.695 -1.401 0.234 0.363 N20 MK5 29 MK5 C21 C21 C 0 1 N N N 21.628 28.549 12.866 -2.333 -0.522 0.977 C21 MK5 30 MK5 O22 O22 O 0 1 N N N 21.720 29.706 12.464 -2.089 -1.679 1.256 O22 MK5 31 MK5 O23 O23 O 0 1 N N N 22.537 27.630 12.437 -3.534 0.005 1.282 O23 MK5 32 MK5 C23 C23 C 0 1 N N N 23.561 28.301 11.700 -4.488 -0.867 1.944 C23 MK5 33 MK5 C24 C24 C 0 1 N N N 24.307 27.278 10.844 -5.784 -0.098 2.208 C24 MK5 34 MK5 N25 N25 N 0 1 N N N 23.342 26.432 10.130 -6.407 0.262 0.932 N25 MK5 35 MK5 C26 C26 C 0 1 N N N 23.243 25.137 10.396 -7.567 0.948 0.918 C26 MK5 36 MK5 O27 O27 O 0 1 N N N 23.914 24.580 11.264 -8.094 1.268 1.962 O27 MK5 37 MK5 C28 C28 C 0 1 N N N 22.210 24.346 9.584 -8.208 1.318 -0.395 C28 MK5 38 MK5 CL2 CL2 CL 0 0 N N N 21.506 25.274 8.210 -8.443 -0.168 -1.389 CL2 MK5 39 MK5 CL1 CL1 CL 0 0 N N N 20.900 23.909 10.710 -9.806 2.094 -0.086 CL1 MK5 40 MK5 H1 H1 H 0 1 N N N 14.869 37.524 19.406 9.965 -1.067 -0.288 H1 MK5 41 MK5 H2 H2 H 0 1 N N N 16.513 36.863 19.116 10.407 -0.352 1.281 H2 MK5 42 MK5 H3 H3 H 0 1 N N N 15.545 37.496 17.742 10.945 -1.998 0.870 H3 MK5 43 MK5 H4 H4 H 0 1 N N N 14.664 33.090 18.110 6.595 -2.461 2.307 H4 MK5 44 MK5 H5 H5 H 0 1 N N N 15.986 31.712 16.545 4.585 -1.041 2.229 H5 MK5 45 MK5 H6 H6 H 0 1 N N N 16.871 36.561 16.929 8.818 0.590 0.302 H6 MK5 46 MK5 H7 H7 H 0 1 N N N 18.191 35.181 15.365 6.804 2.002 0.227 H7 MK5 47 MK5 H8 H8 H 0 1 N N N 19.309 33.415 16.787 2.752 2.081 -2.073 H8 MK5 48 MK5 H9 H9 H 0 1 N N N 20.240 32.040 17.473 4.019 2.974 -1.197 H9 MK5 49 MK5 H10 H10 H 0 1 N N N 21.054 34.013 15.318 5.608 1.096 -1.639 H10 MK5 50 MK5 H11 H11 H 0 1 N N N 21.487 34.664 17.678 3.237 0.020 -3.227 H11 MK5 51 MK5 H12 H12 H 0 1 N N N 22.467 33.174 17.894 4.901 -0.594 -3.379 H12 MK5 52 MK5 H13 H13 H 0 1 N N N 22.999 34.439 16.735 4.031 -0.751 -1.834 H13 MK5 53 MK5 H14 H14 H 0 1 N N N 21.542 31.427 14.898 4.249 2.136 -4.165 H14 MK5 54 MK5 H15 H15 H 0 1 N N N 22.893 31.755 16.036 5.409 3.066 -3.186 H15 MK5 55 MK5 H16 H16 H 0 1 N N N 23.588 32.126 13.684 6.538 1.973 -5.104 H16 MK5 56 MK5 H17 H17 H 0 1 N N N 22.271 33.330 13.482 7.125 1.315 -3.558 H17 MK5 57 MK5 H18 H18 H 0 1 N N N 23.622 33.658 14.620 5.965 0.386 -4.537 H18 MK5 58 MK5 H19 H19 H 0 1 N N N 19.127 30.530 17.301 2.358 -0.328 -1.251 H19 MK5 59 MK5 H20 H20 H 0 1 N N N 17.985 30.195 15.955 2.540 -0.555 0.505 H20 MK5 60 MK5 H21 H21 H 0 1 N N N 20.988 29.747 15.685 0.945 1.351 0.868 H21 MK5 61 MK5 H22 H22 H 0 1 N N N 20.139 28.436 17.413 0.605 1.199 -2.011 H22 MK5 62 MK5 H23 H23 H 0 1 N N N 19.526 29.873 13.650 0.199 -1.047 0.807 H23 MK5 63 MK5 H24 H24 H 0 1 N N N 17.477 28.817 14.566 -0.561 -0.379 -2.072 H24 MK5 64 MK5 H25 H25 H 0 1 N N N 18.359 27.264 14.756 0.808 -1.414 -1.603 H25 MK5 65 MK5 H26 H26 H 0 1 N N N 18.582 25.791 12.927 -2.850 -1.119 -1.739 H26 MK5 66 MK5 H27 H27 H 0 1 N N N 18.113 25.199 10.579 -4.373 -3.043 -1.536 H27 MK5 67 MK5 H28 H28 H 0 1 N N N 17.224 26.911 9.031 -3.495 -5.244 -0.868 H28 MK5 68 MK5 H29 H29 H 0 1 N N N 16.837 29.215 9.831 -1.092 -5.524 -0.413 H29 MK5 69 MK5 H30 H30 H 0 1 N N N 17.293 29.795 12.188 0.433 -3.602 -0.622 H30 MK5 70 MK5 H31 H31 H 0 1 N N N 20.707 27.153 13.961 -1.596 1.158 0.140 H31 MK5 71 MK5 H32 H32 H 0 1 N N N 24.263 28.781 12.397 -4.698 -1.725 1.306 H32 MK5 72 MK5 H33 H33 H 0 1 N N N 23.108 29.065 11.051 -4.070 -1.211 2.890 H33 MK5 73 MK5 H34 H34 H 0 1 N N N 24.936 26.649 11.491 -6.467 -0.723 2.782 H34 MK5 74 MK5 H35 H35 H 0 1 N N N 24.941 27.804 10.115 -5.560 0.808 2.771 H35 MK5 75 MK5 H36 H36 H 0 1 N N N 22.751 26.839 9.433 -5.985 0.006 0.097 H36 MK5 76 MK5 H37 H37 H 0 1 N N N 22.643 23.418 9.182 -7.563 2.015 -0.931 H37 MK5 77 # 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 MK5 CL2 C28 SING N N 1 MK5 C28 C26 SING N N 2 MK5 C28 CL1 SING N N 3 MK5 C35 C36 DOUB Y N 4 MK5 C35 C34 SING Y N 5 MK5 N25 C26 SING N N 6 MK5 N25 C24 SING N N 7 MK5 C26 O27 DOUB N N 8 MK5 C36 C37 SING Y N 9 MK5 C24 C23 SING N N 10 MK5 C34 C33 DOUB Y N 11 MK5 C23 O23 SING N N 12 MK5 C37 C38 DOUB Y N 13 MK5 C33 C38 SING Y N 14 MK5 O23 C21 SING N N 15 MK5 O22 C21 DOUB N N 16 MK5 C38 C32 SING N N 17 MK5 C21 N20 SING N N 18 MK5 O9 S8 DOUB N N 19 MK5 N20 C19 SING N N 20 MK5 C32 C19 SING N N 21 MK5 O10 S8 DOUB N N 22 MK5 C18 C15 SING N N 23 MK5 C19 C17 SING N N 24 MK5 S8 N11 SING N N 25 MK5 S8 C5 SING N N 26 MK5 C15 C13 SING N N 27 MK5 N11 C16 SING N N 28 MK5 N11 C12 SING N N 29 MK5 C17 C16 SING N N 30 MK5 C17 O18 SING N N 31 MK5 C5 C4 DOUB Y N 32 MK5 C5 C6 SING Y N 33 MK5 C4 C3 SING Y N 34 MK5 C13 C12 SING N N 35 MK5 C13 C14 SING N N 36 MK5 C6 C7 DOUB Y N 37 MK5 C3 C2 DOUB Y N 38 MK5 C7 C2 SING Y N 39 MK5 C2 O1 SING N N 40 MK5 O1 C1 SING N N 41 MK5 C1 H1 SING N N 42 MK5 C1 H2 SING N N 43 MK5 C1 H3 SING N N 44 MK5 C7 H4 SING N N 45 MK5 C6 H5 SING N N 46 MK5 C3 H6 SING N N 47 MK5 C4 H7 SING N N 48 MK5 C12 H8 SING N N 49 MK5 C12 H9 SING N N 50 MK5 C13 H10 SING N N 51 MK5 C14 H11 SING N N 52 MK5 C14 H12 SING N N 53 MK5 C14 H13 SING N N 54 MK5 C15 H14 SING N N 55 MK5 C15 H15 SING N N 56 MK5 C18 H16 SING N N 57 MK5 C18 H17 SING N N 58 MK5 C18 H18 SING N N 59 MK5 C16 H19 SING N N 60 MK5 C16 H20 SING N N 61 MK5 C17 H21 SING N N 62 MK5 O18 H22 SING N N 63 MK5 C19 H23 SING N N 64 MK5 C32 H24 SING N N 65 MK5 C32 H25 SING N N 66 MK5 C33 H26 SING N N 67 MK5 C34 H27 SING N N 68 MK5 C35 H28 SING N N 69 MK5 C36 H29 SING N N 70 MK5 C37 H30 SING N N 71 MK5 N20 H31 SING N N 72 MK5 C23 H32 SING N N 73 MK5 C23 H33 SING N N 74 MK5 C24 H34 SING N N 75 MK5 C24 H35 SING N N 76 MK5 N25 H36 SING N N 77 MK5 C28 H37 SING N N 78 # 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 MK5 SMILES ACDLabs 12.01 "O=S(=O)(N(CC(C)CC)CC(O)C(NC(=O)OCCNC(=O)C(Cl)Cl)Cc1ccccc1)c2ccc(OC)cc2" MK5 InChI InChI 1.03 "InChI=1S/C27H37Cl2N3O7S/c1-4-19(2)17-32(40(36,37)22-12-10-21(38-3)11-13-22)18-24(33)23(16-20-8-6-5-7-9-20)31-27(35)39-15-14-30-26(34)25(28)29/h5-13,19,23-25,33H,4,14-18H2,1-3H3,(H,30,34)(H,31,35)/t19-,23-,24+/m0/s1" MK5 InChIKey InChI 1.03 JJONTVSMJKRGJO-WDJPJFJCSA-N MK5 SMILES_CANONICAL CACTVS 3.370 "CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)[S](=O)(=O)c2ccc(OC)cc2" MK5 SMILES CACTVS 3.370 "CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)[S](=O)(=O)c2ccc(OC)cc2" MK5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)O)S(=O)(=O)c2ccc(cc2)OC" MK5 SMILES "OpenEye OEToolkits" 1.7.6 "CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)O)S(=O)(=O)c2ccc(cc2)OC" # 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 MK5 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(dichloroacetyl)amino]ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate" MK5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[2,2-bis(chloranyl)ethanoylamino]ethyl N-[(2S,3R)-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MK5 "Create component" 2012-02-03 RCSB #