data_2M1 # _chem_comp.id 2M1 _chem_comp.name "N-[(benzyloxy)carbonyl]-L-leucyl-N-[(3S)-5-methyl-1-(methylsulfonyl)hexan-3-yl]-L-leucinamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H47 N3 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms PHQ-Leu-Leu-Leu-vinylsulfone _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-02 _chem_comp.pdbx_modified_date 2021-03-01 _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 553.754 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2M1 _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 4NO6 _chem_comp.pdbx_subcomponent_list "PHQ LEU LEU 2M0" _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 2M1 C7 C7 C 0 1 N N N 11.009 -137.258 21.701 -4.585 -0.142 0.627 C1 PHQ 1 2M1 O8 O8 O 0 1 N N N 11.440 -138.322 21.253 -4.608 -0.513 1.784 O1 PHQ 2 2M1 O6 O6 O 0 1 N N N 11.363 -136.860 22.958 -5.714 0.295 0.038 O2 PHQ 3 2M1 C5 C5 C 0 1 N N N 12.760 -136.688 23.116 -6.921 0.296 0.844 C2 PHQ 4 2M1 C4 C4 C 0 1 Y N N 12.942 -136.316 24.464 -8.073 0.814 0.023 C3 PHQ 5 2M1 C32 C32 C 0 1 Y N N 13.515 -135.081 24.790 -8.845 -0.063 -0.716 C4 PHQ 6 2M1 C33 C33 C 0 1 Y N N 13.692 -134.718 26.126 -9.902 0.412 -1.469 C5 PHQ 7 2M1 C1 C1 C 0 1 Y N N 13.301 -135.583 27.148 -10.188 1.764 -1.484 C6 PHQ 8 2M1 C2 C2 C 0 1 Y N N 12.732 -136.816 26.832 -9.417 2.641 -0.744 C7 PHQ 9 2M1 C3 C3 C 0 1 Y N N 12.555 -137.178 25.496 -8.362 2.166 0.013 C8 PHQ 10 2M1 N9 N9 N 0 1 N N N 10.175 -136.490 20.968 -3.428 -0.164 -0.064 N LEU 11 2M1 C10 C10 C 0 1 N N S 9.715 -136.889 19.622 -2.200 -0.640 0.578 CA LEU 12 2M1 C15 C15 C 0 1 N N N 10.793 -136.688 18.561 -1.006 -0.026 -0.106 C LEU 13 2M1 O31 O31 O 0 1 N N N 11.530 -135.702 18.572 -1.165 0.734 -1.038 O LEU 14 2M1 C11 C11 C 0 1 N N N 8.493 -136.071 19.191 -2.125 -2.164 0.467 CB LEU 15 2M1 C12 C12 C 0 1 N N N 7.251 -136.423 20.019 -3.268 -2.791 1.266 CG LEU 16 2M1 C13 C13 C 0 1 N N N 6.041 -135.720 19.399 -3.268 -4.306 1.054 CD1 LEU 17 2M1 C14 C14 C 0 1 N N N 6.980 -137.928 20.055 -3.079 -2.484 2.753 CD2 LEU 18 2M1 N16 N16 N 0 1 N N N 10.794 -137.655 17.629 0.239 -0.322 0.317 N LEU 19 2M1 C17 C17 C 0 1 N N S 11.727 -137.693 16.505 1.400 0.274 -0.348 CA LEU 20 2M1 C22 C22 C 0 1 N N N 10.923 -137.732 15.205 2.602 -0.614 -0.153 C LEU 21 2M1 O23 O23 O 0 1 N N N 10.025 -138.555 15.051 2.499 -1.644 0.480 O LEU 22 2M1 C18 C18 C 0 1 N N N 12.531 -138.996 16.632 1.681 1.652 0.255 CB LEU 23 2M1 C19 C19 C 0 1 N N N 14.032 -138.786 16.877 0.512 2.591 -0.052 CG LEU 24 2M1 C20 C20 C 0 1 N N N 14.318 -137.678 17.901 0.734 3.929 0.654 CD1 LEU 25 2M1 C21 C21 C 0 1 N N N 14.601 -140.105 17.411 0.425 2.819 -1.563 CD2 LEU 26 2M1 C26 C26 C 0 1 N N N 12.891 -137.451 12.025 6.286 0.718 0.548 C26 2M0 27 2M1 C28 C28 C 0 1 N N N 10.061 -134.311 13.379 3.756 -3.130 -1.376 C28 2M0 28 2M1 C41 C41 C 0 1 N N N 11.371 -137.744 12.004 6.236 -0.291 -0.602 C41 2M0 29 2M1 S42 S42 S 0 1 N N N 13.919 -138.967 12.149 7.799 1.710 0.416 S42 2M0 30 2M1 O43 O43 O 0 1 N N N 13.996 -139.687 10.801 8.919 0.857 0.614 O43 2M0 31 2M1 O44 O44 O 0 1 N N N 13.318 -139.898 13.196 7.725 2.493 -0.768 O44 2M0 32 2M1 C45 C45 C 0 1 N N N 15.566 -138.516 12.653 7.651 2.812 1.849 C45 2M0 33 2M1 C25 C25 C 0 1 N N S 10.619 -136.785 12.957 4.960 -1.127 -0.491 C25 2M0 34 2M1 C27 C27 C 0 1 N N N 10.608 -135.352 12.381 4.969 -2.217 -1.565 C27 2M0 35 2M1 C30 C30 C 0 1 N N N 10.129 -132.919 12.734 3.696 -4.142 -2.522 C30 2M0 36 2M1 C29 C29 C 0 1 N N N 8.611 -134.618 13.776 3.880 -3.873 -0.045 C29 2M0 37 2M1 N24 N24 N 0 1 N N N 11.273 -136.831 14.280 3.792 -0.264 -0.681 N24 2M0 38 2M1 H1 H1 H 0 1 N N N 13.290 -137.628 22.901 -7.138 -0.720 1.175 H21 PHQ 39 2M1 H2 H2 H 0 1 N N N 13.129 -135.898 22.446 -6.777 0.938 1.714 H22 PHQ 40 2M1 H47 H47 H 0 1 N N N 13.821 -134.406 24.004 -8.622 -1.120 -0.705 H41 PHQ 41 2M1 H46 H46 H 0 1 N N N 14.134 -133.763 26.370 -10.504 -0.273 -2.047 H51 PHQ 42 2M1 H45 H45 H 0 1 N N N 13.439 -135.299 28.181 -11.013 2.136 -2.072 H61 PHQ 43 2M1 H44 H44 H 0 1 N N N 12.429 -137.490 27.620 -9.640 3.698 -0.755 H71 PHQ 44 2M1 H43 H43 H 0 1 N N N 12.114 -138.134 25.256 -7.762 2.851 0.594 H81 PHQ 45 2M1 H42 H42 H 0 1 N N N 9.858 -135.622 21.349 -3.409 0.136 -0.986 H LEU 46 2M1 H3 H3 H 0 1 N N N 9.434 -137.952 19.637 -2.204 -0.352 1.629 HA LEU 47 2M1 H36 H36 H 0 1 N N N 8.716 -135.002 19.321 -2.210 -2.457 -0.580 HB2 LEU 48 2M1 H37 H37 H 0 1 N N N 8.284 -136.275 18.131 -1.171 -2.510 0.864 HB3 LEU 49 2M1 H38 H38 H 0 1 N N N 7.390 -136.058 21.047 -4.218 -2.377 0.928 HG LEU 50 2M1 H4 H4 H 0 1 N N N 5.139 -135.961 19.980 -2.318 -4.720 1.393 HD11 LEU 51 2M1 H5 H5 H 0 1 N N N 6.204 -134.632 19.409 -4.083 -4.753 1.624 HD12 LEU 52 2M1 H6 H6 H 0 1 N N N 5.911 -136.061 18.361 -3.402 -4.525 -0.005 HD13 LEU 53 2M1 H39 H39 H 0 1 N N N 6.082 -138.125 20.659 -3.894 -2.931 3.323 HD21 LEU 54 2M1 H40 H40 H 0 1 N N N 6.821 -138.296 19.031 -2.129 -2.898 3.092 HD22 LEU 55 2M1 H41 H41 H 0 1 N N N 7.843 -138.445 20.501 -3.080 -1.404 2.904 HD23 LEU 56 2M1 H35 H35 H 0 1 N N N 10.120 -138.389 17.709 0.366 -0.930 1.062 H LEU 57 2M1 H7 H7 H 0 1 N N N 12.402 -136.825 16.513 1.195 0.378 -1.413 HA LEU 58 2M1 H32 H32 H 0 1 N N N 12.121 -139.574 17.474 1.799 1.559 1.334 HB2 LEU 59 2M1 H33 H33 H 0 1 N N N 12.410 -139.569 15.701 2.596 2.058 -0.177 HB3 LEU 60 2M1 H34 H34 H 0 1 N N N 14.524 -138.536 15.925 -0.416 2.142 0.301 HG LEU 61 2M1 H8 H8 H 0 1 N N N 15.405 -137.573 18.035 1.663 4.377 0.301 HD11 LEU 62 2M1 H9 H9 H 0 1 N N N 13.900 -136.727 17.539 -0.098 4.598 0.436 HD12 LEU 63 2M1 H10 H10 H 0 1 N N N 13.854 -137.939 18.863 0.797 3.766 1.730 HD13 LEU 64 2M1 H11 H11 H 0 1 N N N 15.679 -139.991 17.598 0.267 1.866 -2.066 HD21 LEU 65 2M1 H12 H12 H 0 1 N N N 14.092 -140.371 18.349 -0.407 3.488 -1.781 HD22 LEU 66 2M1 H13 H13 H 0 1 N N N 14.440 -140.901 16.669 1.354 3.267 -1.916 HD23 LEU 67 2M1 H14 H14 H 0 1 N N N 13.158 -136.923 11.098 5.417 1.373 0.495 H14 2M0 68 2M1 H15 H15 H 0 1 N N N 13.111 -136.808 12.890 6.283 0.185 1.498 H15 2M0 69 2M1 H16 H16 H 0 1 N N N 10.689 -134.318 14.282 2.846 -2.530 -1.373 H16 2M0 70 2M1 H17 H17 H 0 1 N N N 10.991 -137.609 10.981 6.239 0.242 -1.553 H17 2M0 71 2M1 H18 H18 H 0 1 N N N 11.198 -138.782 12.325 7.106 -0.946 -0.550 H18 2M0 72 2M1 H19 H19 H 0 1 N N N 15.524 -137.997 13.622 7.607 2.218 2.761 H19 2M0 73 2M1 H20 H20 H 0 1 N N N 16.181 -139.423 12.749 8.515 3.476 1.888 H20 2M0 74 2M1 H21 H21 H 0 1 N N N 16.010 -137.850 11.899 6.741 3.405 1.758 H21 2M0 75 2M1 H22 H22 H 0 1 N N N 9.579 -137.132 13.051 4.913 -1.590 0.495 H22 2M0 76 2M1 H23 H23 H 0 1 N N N 11.638 -135.074 12.112 5.883 -2.804 -1.479 H23 2M0 77 2M1 H24 H24 H 0 1 N N N 9.977 -135.340 11.480 4.926 -1.755 -2.551 H24 2M0 78 2M1 H25 H25 H 0 1 N N N 9.741 -132.169 13.438 2.832 -4.793 -2.387 H25 2M0 79 2M1 H26 H26 H 0 1 N N N 11.174 -132.681 12.484 3.608 -3.612 -3.470 H26 2M0 80 2M1 H27 H27 H 0 1 N N N 9.522 -132.910 11.817 4.606 -4.742 -2.524 H27 2M0 81 2M1 H28 H28 H 0 1 N N N 8.256 -133.857 14.486 3.923 -3.152 0.772 H28 2M0 82 2M1 H29 H29 H 0 1 N N N 7.975 -134.607 12.879 3.016 -4.524 0.090 H29 2M0 83 2M1 H30 H30 H 0 1 N N N 8.562 -135.611 14.248 4.790 -4.474 -0.047 H30 2M0 84 2M1 H31 H31 H 0 1 N N N 11.996 -136.172 14.490 3.874 0.559 -1.186 H31 2M0 85 # # 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 2M1 O43 S42 DOUB N N 1 2M1 C41 C26 SING N N 2 2M1 C41 C25 SING N N 3 2M1 C26 S42 SING N N 4 2M1 S42 C45 SING N N 5 2M1 S42 O44 DOUB N N 6 2M1 C27 C25 SING N N 7 2M1 C27 C28 SING N N 8 2M1 C30 C28 SING N N 9 2M1 C25 N24 SING N N 10 2M1 C28 C29 SING N N 11 2M1 N24 C22 SING N N 12 2M1 O23 C22 DOUB N N 13 2M1 C22 C17 SING N N 14 2M1 C17 C18 SING N N 15 2M1 C17 N16 SING N N 16 2M1 C18 C19 SING N N 17 2M1 C19 C21 SING N N 18 2M1 C19 C20 SING N N 19 2M1 N16 C15 SING N N 20 2M1 C15 O31 DOUB N N 21 2M1 C15 C10 SING N N 22 2M1 C11 C10 SING N N 23 2M1 C11 C12 SING N N 24 2M1 C13 C12 SING N N 25 2M1 C10 N9 SING N N 26 2M1 C12 C14 SING N N 27 2M1 N9 C7 SING N N 28 2M1 O8 C7 DOUB N N 29 2M1 C7 O6 SING N N 30 2M1 O6 C5 SING N N 31 2M1 C5 C4 SING N N 32 2M1 C4 C32 DOUB Y N 33 2M1 C4 C3 SING Y N 34 2M1 C32 C33 SING Y N 35 2M1 C3 C2 DOUB Y N 36 2M1 C33 C1 DOUB Y N 37 2M1 C2 C1 SING Y N 38 2M1 C5 H1 SING N N 39 2M1 C5 H2 SING N N 40 2M1 C10 H3 SING N N 41 2M1 C13 H4 SING N N 42 2M1 C13 H5 SING N N 43 2M1 C13 H6 SING N N 44 2M1 C17 H7 SING N N 45 2M1 C20 H8 SING N N 46 2M1 C20 H9 SING N N 47 2M1 C20 H10 SING N N 48 2M1 C21 H11 SING N N 49 2M1 C21 H12 SING N N 50 2M1 C21 H13 SING N N 51 2M1 C26 H14 SING N N 52 2M1 C26 H15 SING N N 53 2M1 C28 H16 SING N N 54 2M1 C41 H17 SING N N 55 2M1 C41 H18 SING N N 56 2M1 C45 H19 SING N N 57 2M1 C45 H20 SING N N 58 2M1 C45 H21 SING N N 59 2M1 C25 H22 SING N N 60 2M1 C27 H23 SING N N 61 2M1 C27 H24 SING N N 62 2M1 C30 H25 SING N N 63 2M1 C30 H26 SING N N 64 2M1 C30 H27 SING N N 65 2M1 C29 H28 SING N N 66 2M1 C29 H29 SING N N 67 2M1 C29 H30 SING N N 68 2M1 N24 H31 SING N N 69 2M1 C18 H32 SING N N 70 2M1 C18 H33 SING N N 71 2M1 C19 H34 SING N N 72 2M1 N16 H35 SING N N 73 2M1 C11 H36 SING N N 74 2M1 C11 H37 SING N N 75 2M1 C12 H38 SING N N 76 2M1 C14 H39 SING N N 77 2M1 C14 H40 SING N N 78 2M1 C14 H41 SING N N 79 2M1 N9 H42 SING N N 80 2M1 C3 H43 SING N N 81 2M1 C2 H44 SING N N 82 2M1 C1 H45 SING N N 83 2M1 C33 H46 SING N N 84 2M1 C32 H47 SING N N 85 # # 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 2M1 SMILES ACDLabs 12.01 "O=S(=O)(C)CCC(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C)CC(C)C" 2M1 InChI InChI 1.03 "InChI=1S/C28H47N3O6S/c1-19(2)15-23(13-14-38(7,35)36)29-26(32)24(16-20(3)4)30-27(33)25(17-21(5)6)31-28(34)37-18-22-11-9-8-10-12-22/h8-12,19-21,23-25H,13-18H2,1-7H3,(H,29,32)(H,30,33)(H,31,34)/t23-,24+,25+/m1/s1" 2M1 InChIKey InChI 1.03 UXVISWMDYFNKOC-DSITVLBTSA-N 2M1 SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@@H](CC[S](C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1" 2M1 SMILES CACTVS 3.385 "CC(C)C[CH](CC[S](C)(=O)=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1" 2M1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@@H](CCS(=O)(=O)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1" 2M1 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CC(CCS(=O)(=O)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1" # # 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 2M1 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(benzyloxy)carbonyl]-L-leucyl-N-[(3S)-5-methyl-1-(methylsulfonyl)hexan-3-yl]-L-leucinamide" 2M1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(phenylmethyl) N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(3S)-5-methyl-1-methylsulfonyl-hexan-3-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-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 2M1 "Create component" 2013-12-02 RCSB 2M1 "Initial release" 2014-02-12 RCSB 2M1 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2M1 _pdbx_chem_comp_synonyms.name PHQ-Leu-Leu-Leu-vinylsulfone _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##