data_79P # _chem_comp.id 79P _chem_comp.name "(2~{S})-3-(1~{H}-indol-3-yl)-~{N}-[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{R})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H43 N5 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-18 _chem_comp.pdbx_modified_date 2016-11-04 _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 593.714 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 79P _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 5L5T _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 79P N1 N1 N 0 1 N N N 8.711 -136.298 19.720 3.155 0.511 -0.594 N1 79P 1 79P C13 C1 C 0 1 N N N 10.515 -137.087 18.501 0.997 -0.581 -0.398 C13 79P 2 79P C17 C2 C 0 1 N N N 12.530 -139.030 16.443 -1.971 -2.631 0.324 C17 79P 3 79P C26 C3 C 0 1 N N N 10.723 -137.780 15.287 -2.076 -0.154 0.245 C26 79P 4 79P C50 C4 C 0 1 N N N 4.564 -136.514 20.376 7.143 1.473 0.196 C50 79P 5 79P C51 C5 C 0 1 N N N 3.090 -136.512 20.187 8.295 1.895 1.111 C51 79P 6 79P O52 O1 O 0 1 N N N 2.620 -135.286 20.703 8.851 3.124 0.634 O52 79P 7 79P C53 C6 C 0 1 N N N 3.086 -134.122 20.021 7.907 4.196 0.570 C53 79P 8 79P C54 C7 C 0 1 N N N 4.577 -134.096 20.177 6.751 3.797 -0.351 C54 79P 9 79P N55 N2 N 0 1 N N N 5.153 -135.354 19.689 6.145 2.551 0.142 N55 79P 10 79P C56 C8 C 0 1 N N N 6.607 -135.212 19.848 4.993 2.163 -0.683 C56 79P 11 79P C2 C9 C 0 1 N N N 7.420 -136.495 19.754 4.254 1.033 -0.014 C2 79P 12 79P O3 O2 O 0 1 N N N 6.931 -137.611 19.730 4.647 0.594 1.046 O3 79P 13 79P C11 C10 C 0 1 N N R 9.619 -137.403 19.636 2.432 -0.584 0.060 C11 79P 14 79P C12 C11 C 0 1 N N N 10.427 -137.400 20.901 3.083 -1.918 -0.311 C12 79P 15 79P O14 O3 O 0 1 N N N 10.987 -135.973 18.406 0.674 0.054 -1.380 O14 79P 16 79P N15 N3 N 0 1 N N N 10.732 -138.064 17.644 0.071 -1.285 0.284 N15 79P 17 79P C16 C12 C 0 1 N N S 11.591 -137.858 16.507 -1.304 -1.363 -0.216 C16 79P 18 79P C66 C13 C 0 1 Y N N 13.352 -138.997 17.692 -1.252 -3.843 -0.210 C66 79P 19 79P C67 C14 C 0 1 Y N N 14.547 -138.486 17.789 -0.060 -4.471 0.363 C67 79P 20 79P C63 C15 C 0 1 Y N N 15.328 -137.920 16.903 0.739 -4.202 1.476 C63 79P 21 79P C62 C16 C 0 1 Y N N 16.571 -137.468 17.270 1.814 -5.000 1.749 C62 79P 22 79P C61 C17 C 0 1 Y N N 16.976 -137.620 18.566 2.118 -6.078 0.928 C61 79P 23 79P C60 C18 C 0 1 Y N N 16.105 -138.224 19.435 1.344 -6.361 -0.175 C60 79P 24 79P C68 C19 C 0 1 Y N N 14.927 -138.639 19.034 0.244 -5.562 -0.471 C68 79P 25 79P N69 N4 N 0 1 Y N N 13.962 -139.243 19.690 -0.700 -5.583 -1.473 N69 79P 26 79P C65 C20 C 0 1 Y N N 12.973 -139.465 18.849 -1.586 -4.555 -1.298 C65 79P 27 79P O27 O4 O 0 1 N N N 9.537 -137.970 15.385 -1.532 0.690 0.924 O27 79P 28 79P N28 N5 N 0 1 N N N 11.339 -137.502 14.156 -3.372 -0.011 -0.098 N28 79P 29 79P C29 C21 C 0 1 N N S 10.670 -137.351 12.880 -4.093 1.214 0.257 C29 79P 30 79P C30 C22 C 0 1 N N N 10.862 -135.859 12.609 -5.095 1.554 -0.847 C30 79P 31 79P C41 C23 C 0 1 Y N N 9.904 -134.991 13.098 -4.353 1.882 -2.117 C41 79P 32 79P C46 C24 C 0 1 Y N N 8.802 -135.404 13.814 -4.050 0.879 -3.019 C46 79P 33 79P C45 C25 C 0 1 Y N N 7.866 -134.489 14.274 -3.369 1.180 -4.184 C45 79P 34 79P C44 C26 C 0 1 Y N N 8.035 -133.146 14.016 -2.990 2.483 -4.446 C44 79P 35 79P C43 C27 C 0 1 Y N N 9.134 -132.728 13.300 -3.292 3.486 -3.543 C43 79P 36 79P C42 C28 C 0 1 Y N N 10.057 -133.648 12.849 -3.979 3.186 -2.382 C42 79P 37 79P C31 C29 C 0 1 N N S 11.388 -138.110 11.738 -4.838 1.003 1.576 C31 79P 38 79P O32 O5 O 0 1 N N N 12.683 -137.687 11.801 -3.914 0.591 2.586 O32 79P 39 79P C37 C30 C 0 1 N N R 11.292 -139.672 11.675 -5.506 2.313 2.000 C37 79P 40 79P C38 C31 C 0 1 N N N 9.968 -140.102 12.251 -4.434 3.375 2.248 C38 79P 41 79P C39 C32 C 0 1 N N N 12.444 -140.290 12.447 -6.306 2.085 3.284 C39 79P 42 79P O40 O6 O 0 1 N N N 12.128 -140.563 13.794 -7.023 3.276 3.616 O40 79P 43 79P H1 H1 H 0 1 N N N 9.070 -135.365 19.753 2.840 0.862 -1.442 H1 79P 44 79P H2 H2 H 0 1 N N N 11.960 -139.969 16.390 -1.924 -2.630 1.413 H2 79P 45 79P H3 H3 H 0 1 N N N 13.180 -138.946 15.560 -3.013 -2.656 0.005 H3 79P 46 79P H4 H4 H 0 1 N N N 4.985 -137.440 19.957 7.526 1.282 -0.807 H4 79P 47 79P H5 H5 H 0 1 N N N 4.795 -136.459 21.450 6.680 0.567 0.587 H5 79P 48 79P H6 H6 H 0 1 N N N 2.844 -136.593 19.118 7.922 2.035 2.126 H6 79P 49 79P H7 H7 H 0 1 N N N 2.636 -137.352 20.732 9.064 1.123 1.109 H7 79P 50 79P H8 H8 H 0 1 N N N 2.643 -133.219 20.467 7.522 4.403 1.569 H8 79P 51 79P H9 H9 H 0 1 N N N 2.818 -134.175 18.956 8.396 5.088 0.176 H9 79P 52 79P H10 H10 H 0 1 N N N 4.830 -133.967 21.240 6.002 4.588 -0.358 H10 79P 53 79P H11 H11 H 0 1 N N N 4.990 -133.257 19.597 7.128 3.644 -1.362 H11 79P 54 79P H13 H13 H 0 1 N N N 6.966 -134.529 19.064 4.325 3.017 -0.799 H13 79P 55 79P H14 H14 H 0 1 N N N 6.795 -134.767 20.836 5.342 1.839 -1.664 H14 79P 56 79P H15 H15 H 0 1 N N N 9.102 -138.363 19.492 2.470 -0.449 1.140 H15 79P 57 79P H16 H16 H 0 1 N N N 9.774 -137.634 21.755 3.115 -2.017 -1.396 H16 79P 58 79P H17 H17 H 0 1 N N N 11.222 -138.157 20.830 4.098 -1.950 0.086 H17 79P 59 79P H18 H18 H 0 1 N N N 10.878 -136.407 21.046 2.501 -2.736 0.112 H18 79P 60 79P H19 H19 H 0 1 N N N 10.298 -138.954 17.784 0.315 -1.739 1.106 H19 79P 61 79P H20 H20 H 0 1 N N N 12.165 -136.926 16.617 -1.293 -1.394 -1.306 H20 79P 62 79P H21 H21 H 0 1 N N N 14.994 -137.809 15.882 0.509 -3.365 2.119 H21 79P 63 79P H22 H22 H 0 1 N N N 17.220 -136.999 16.545 2.432 -4.791 2.609 H22 79P 64 79P H23 H23 H 0 1 N N N 17.946 -137.277 18.894 2.971 -6.699 1.156 H23 79P 65 79P H24 H24 H 0 1 N N N 16.393 -138.360 20.467 1.589 -7.201 -0.808 H24 79P 66 79P H25 H25 H 0 1 N N N 13.976 -139.491 20.659 -0.734 -6.231 -2.193 H25 79P 67 79P H26 H26 H 0 1 N N N 12.031 -139.942 19.074 -2.428 -4.345 -1.941 H26 79P 68 79P H27 H27 H 0 1 N N N 12.332 -137.388 14.180 -3.827 -0.720 -0.579 H27 79P 69 79P H28 H28 H 0 1 N N N 9.604 -137.618 12.925 -3.383 2.034 0.368 H28 79P 70 79P H29 H29 H 0 1 N N N 11.827 -135.566 13.049 -5.750 0.699 -1.020 H29 79P 71 79P H30 H30 H 0 1 N N N 10.901 -135.725 11.518 -5.693 2.413 -0.544 H30 79P 72 79P H31 H31 H 0 1 N N N 8.665 -136.455 14.020 -4.346 -0.139 -2.814 H31 79P 73 79P H32 H32 H 0 1 N N N 7.007 -134.829 14.833 -3.132 0.397 -4.889 H32 79P 74 79P H33 H33 H 0 1 N N N 7.312 -132.428 14.372 -2.457 2.718 -5.356 H33 79P 75 79P H34 H34 H 0 1 N N N 9.274 -131.678 13.091 -2.996 4.504 -3.748 H34 79P 76 79P H35 H35 H 0 1 N N N 10.916 -133.307 12.290 -4.219 3.970 -1.679 H35 79P 77 79P H36 H36 H 0 1 N N N 10.947 -137.741 10.800 -5.599 0.233 1.444 H36 79P 78 79P H37 H37 H 0 1 N N N 12.705 -136.738 11.838 -3.208 1.230 2.756 H37 79P 79 79P H38 H38 H 0 1 N N N 11.352 -139.986 10.622 -6.177 2.651 1.209 H38 79P 80 79P H39 H39 H 0 1 N N N 9.889 -141.198 12.212 -3.715 3.002 2.977 H39 79P 81 79P H40 H40 H 0 1 N N N 9.897 -139.766 13.296 -3.920 3.598 1.313 H40 79P 82 79P H41 H41 H 0 1 N N N 9.151 -139.655 11.666 -4.902 4.282 2.631 H41 79P 83 79P H42 H42 H 0 1 N N N 12.727 -141.233 11.957 -7.010 1.267 3.134 H42 79P 84 79P H43 H43 H 0 1 N N N 13.295 -139.593 12.422 -5.624 1.833 4.096 H43 79P 85 79P H44 H44 H 0 1 N N N 12.883 -140.947 14.225 -7.553 3.204 4.421 H44 79P 86 # 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 79P C37 C31 SING N N 1 79P C37 C38 SING N N 2 79P C37 C39 SING N N 3 79P C31 O32 SING N N 4 79P C31 C29 SING N N 5 79P C39 O40 SING N N 6 79P C30 C29 SING N N 7 79P C30 C41 SING N N 8 79P C42 C41 DOUB Y N 9 79P C42 C43 SING Y N 10 79P C29 N28 SING N N 11 79P C41 C46 SING Y N 12 79P C43 C44 DOUB Y N 13 79P C46 C45 DOUB Y N 14 79P C44 C45 SING Y N 15 79P N28 C26 SING N N 16 79P C26 O27 DOUB N N 17 79P C26 C16 SING N N 18 79P C17 C16 SING N N 19 79P C17 C66 SING N N 20 79P C16 N15 SING N N 21 79P C63 C62 DOUB Y N 22 79P C63 C67 SING Y N 23 79P C62 C61 SING Y N 24 79P N15 C13 SING N N 25 79P C66 C67 SING Y N 26 79P C66 C65 DOUB Y N 27 79P C67 C68 DOUB Y N 28 79P O14 C13 DOUB N N 29 79P C13 C11 SING N N 30 79P C61 C60 DOUB Y N 31 79P C65 N69 SING Y N 32 79P C68 C60 SING Y N 33 79P C68 N69 SING Y N 34 79P C11 N1 SING N N 35 79P C11 C12 SING N N 36 79P N55 C56 SING N N 37 79P N55 C54 SING N N 38 79P N55 C50 SING N N 39 79P N1 C2 SING N N 40 79P O3 C2 DOUB N N 41 79P C2 C56 SING N N 42 79P C53 C54 SING N N 43 79P C53 O52 SING N N 44 79P C51 C50 SING N N 45 79P C51 O52 SING N N 46 79P N1 H1 SING N N 47 79P C17 H2 SING N N 48 79P C17 H3 SING N N 49 79P C50 H4 SING N N 50 79P C50 H5 SING N N 51 79P C51 H6 SING N N 52 79P C51 H7 SING N N 53 79P C53 H8 SING N N 54 79P C53 H9 SING N N 55 79P C54 H10 SING N N 56 79P C54 H11 SING N N 57 79P C56 H13 SING N N 58 79P C56 H14 SING N N 59 79P C11 H15 SING N N 60 79P C12 H16 SING N N 61 79P C12 H17 SING N N 62 79P C12 H18 SING N N 63 79P N15 H19 SING N N 64 79P C16 H20 SING N N 65 79P C63 H21 SING N N 66 79P C62 H22 SING N N 67 79P C61 H23 SING N N 68 79P C60 H24 SING N N 69 79P N69 H25 SING N N 70 79P C65 H26 SING N N 71 79P N28 H27 SING N N 72 79P C29 H28 SING N N 73 79P C30 H29 SING N N 74 79P C30 H30 SING N N 75 79P C46 H31 SING N N 76 79P C45 H32 SING N N 77 79P C44 H33 SING N N 78 79P C43 H34 SING N N 79 79P C42 H35 SING N N 80 79P C31 H36 SING N N 81 79P O32 H37 SING N N 82 79P C37 H38 SING N N 83 79P C38 H39 SING N N 84 79P C38 H40 SING N N 85 79P C38 H41 SING N N 86 79P C39 H42 SING N N 87 79P C39 H43 SING N N 88 79P O40 H44 SING N N 89 # 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 79P InChI InChI 1.03 ;InChI=1S/C32H43N5O6/c1-21(20-38)30(40)27(16-23-8-4-3-5-9-23)35-32(42)28(17-24-18-33-26-11-7-6-10-25(24)26)36-31(41)22(2)34-29(39)19-37-12-14-43-15-13-37/h3-11,18,21-22,27-28,30,33,38,40H,12-17,19-20H2,1-2H3,(H,34,39)(H,35,42)(H,36,41)/t21-,22-,27+,28+,30+/m1/s1 ; 79P InChIKey InChI 1.03 OMCVZYCNWOQLDV-WZPPRZIKSA-N 79P SMILES_CANONICAL CACTVS 3.385 "C[C@H](CO)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)CN4CCOCC4" 79P SMILES CACTVS 3.385 "C[CH](CO)[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](C)NC(=O)CN4CCOCC4" 79P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C[C@H](CO)[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](Cc2c[nH]c3c2cccc3)NC(=O)[C@@H](C)NC(=O)CN4CCOCC4)O" 79P SMILES "OpenEye OEToolkits" 2.0.5 "CC(CO)C(C(Cc1ccccc1)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(C)NC(=O)CN4CCOCC4)O" # 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 79P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(2~{S})-3-(1~{H}-indol-3-yl)-~{N}-[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{R})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 79P "Create component" 2016-09-18 EBI 79P "Initial release" 2016-11-09 RCSB #