data_79G # _chem_comp.id 79G _chem_comp.name "(4S)-4-amino-N-[(2S,3S)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H39 N3 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-23 _chem_comp.pdbx_modified_date 2016-04-29 _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 581.723 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 79G _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 4RVX _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 79G C31 C31 C 0 1 N N N 7.943 -9.142 -8.129 6.869 4.308 1.461 C31 79G 1 79G O39 O39 O 0 1 N N N 8.518 -9.084 -6.822 5.497 4.292 1.062 O39 79G 2 79G C2 C2 C 0 1 Y N N 8.308 -7.957 -6.028 5.037 3.151 0.483 C2 79G 3 79G C12 C12 C 0 1 Y N N 8.356 -7.990 -4.633 3.715 3.066 0.071 C12 79G 4 79G C10 C10 C 0 1 Y N N 8.137 -6.818 -3.900 3.250 1.906 -0.518 C10 79G 5 79G C4 C4 C 0 1 Y N N 8.022 -6.731 -6.653 5.890 2.073 0.298 C4 79G 6 79G C6 C6 C 0 1 Y N N 7.803 -5.589 -5.888 5.420 0.915 -0.292 C6 79G 7 79G C8 C8 C 0 1 Y N N 7.855 -5.569 -4.480 4.101 0.831 -0.697 C8 79G 8 79G S8 S8 S 0 1 N N N 7.562 -4.159 -3.508 3.504 -0.648 -1.447 S8 79G 9 79G O9 O9 O 0 1 N N N 8.301 -4.342 -2.309 2.374 -0.276 -2.223 O9 79G 10 79G O10 O10 O 0 1 N N N 7.810 -3.032 -4.329 4.639 -1.307 -1.992 O10 79G 11 79G N11 N11 N 0 1 N N N 5.920 -4.030 -3.065 2.938 -1.620 -0.232 N11 79G 12 79G C17 C17 C 0 1 N N N 4.951 -3.937 -4.158 3.837 -2.574 0.423 C17 79G 13 79G C18 C18 C 0 1 N N N 3.660 -3.220 -3.758 4.453 -1.924 1.663 C18 79G 14 79G C20 C20 C 0 1 N N N 2.618 -3.412 -4.819 3.347 -1.590 2.667 C20 79G 15 79G C19 C19 C 0 1 N N N 3.872 -1.711 -3.648 5.448 -2.893 2.305 C19 79G 16 79G C21 C21 C 0 1 N N N 5.266 -4.804 -1.949 1.537 -1.527 0.188 C21 79G 17 79G C22 C22 C 0 1 N N S 5.407 -4.377 -0.407 0.725 -2.627 -0.497 C22 79G 18 79G O18 O18 O 0 1 N N N 4.133 -4.283 0.145 0.808 -2.468 -1.915 O18 79G 19 79G C23 C23 C 0 1 N N S 6.296 -3.133 -0.044 -0.738 -2.530 -0.058 C23 79G 20 79G C24 C24 C 0 1 N N N 7.454 -3.752 0.780 -1.550 -3.630 -0.744 C24 79G 21 79G C30 C30 C 0 1 Y N N 8.501 -2.843 1.290 -2.963 -3.612 -0.220 C30 79G 22 79G C25 C25 C 0 1 Y N N 8.562 -2.461 2.629 -3.922 -2.836 -0.843 C25 79G 23 79G C26 C26 C 0 1 Y N N 9.554 -1.601 3.081 -5.218 -2.819 -0.362 C26 79G 24 79G C27 C27 C 0 1 Y N N 10.494 -1.098 2.195 -5.555 -3.579 0.743 C27 79G 25 79G C28 C28 C 0 1 Y N N 10.448 -1.463 0.854 -4.596 -4.355 1.366 C28 79G 26 79G C29 C29 C 0 1 Y N N 9.455 -2.330 0.398 -3.301 -4.376 0.882 C29 79G 27 79G N20 N20 N 0 1 N N N 5.742 -2.023 0.777 -1.274 -1.220 -0.435 N20 79G 28 79G C1 C1 C 0 1 N N N 5.627 -0.664 0.437 -2.314 -0.697 0.244 C1 79G 29 79G O22 O22 O 0 1 N N N 5.973 -0.246 -0.667 -2.806 -1.312 1.170 O22 79G 30 79G C3 C3 C 0 1 Y N N 5.069 0.323 1.425 -2.855 0.623 -0.135 C3 79G 31 79G C5 C5 C 0 1 Y N N 5.850 0.826 2.445 -3.931 1.168 0.567 C5 79G 32 79G C9 C9 C 0 1 Y N N 5.339 1.727 3.379 -4.437 2.403 0.213 C9 79G 33 79G C14 C14 C 0 1 N N S 6.178 2.275 4.525 -5.605 2.956 0.991 C14 79G 34 79G N1 N1 N 0 1 N N N 7.532 2.570 4.024 -5.398 2.709 2.424 N1 79G 35 79G C15 C15 C 0 1 N N N 5.603 3.533 5.166 -5.720 4.463 0.746 C15 79G 36 79G C16 C16 C 0 1 N N N 4.111 3.689 5.079 -5.638 4.712 -0.766 C16 79G 37 79G O1 O1 O 0 1 N N N 3.375 2.950 4.115 -4.339 4.326 -1.216 O1 79G 38 79G C11 C11 C 0 1 Y N N 4.012 2.094 3.267 -3.874 3.107 -0.842 C11 79G 39 79G C13 C13 C 0 1 Y N N 3.181 1.587 2.264 -2.800 2.563 -1.545 C13 79G 40 79G C7 C7 C 0 1 Y N N 3.726 0.696 1.341 -2.288 1.336 -1.195 C7 79G 41 79G H1 H1 H 0 1 N N N 8.211 -10.096 -8.606 7.105 5.274 1.908 H1 79G 42 79G H2 H2 H 0 1 N N N 6.848 -9.066 -8.052 7.044 3.518 2.191 H2 79G 43 79G H3 H3 H 0 1 N N N 8.327 -8.308 -8.736 7.503 4.146 0.590 H3 79G 44 79G H4 H4 H 0 1 N N N 8.562 -8.918 -4.121 3.049 3.905 0.211 H4 79G 45 79G H5 H5 H 0 1 N N N 8.188 -6.877 -2.823 2.221 1.839 -0.839 H5 79G 46 79G H6 H6 H 0 1 N N N 7.972 -6.675 -7.730 6.920 2.139 0.613 H6 79G 47 79G H7 H7 H 0 1 N N N 7.581 -4.666 -6.403 6.084 0.076 -0.436 H7 79G 48 79G H8 H8 H 0 1 N N N 4.698 -4.955 -4.489 3.275 -3.460 0.718 H8 79G 49 79G H9 H9 H 0 1 N N N 5.414 -3.386 -4.990 4.629 -2.860 -0.269 H9 79G 50 79G H10 H10 H 0 1 N N N 3.299 -3.615 -2.797 4.971 -1.009 1.375 H10 79G 51 79G H11 H11 H 0 1 N N N 1.694 -2.894 -4.524 2.747 -2.480 2.856 H11 79G 52 79G H12 H12 H 0 1 N N N 2.983 -2.997 -5.770 3.795 -1.249 3.601 H12 79G 53 79G H13 H13 H 0 1 N N N 2.413 -4.486 -4.941 2.712 -0.804 2.259 H13 79G 54 79G H14 H14 H 0 1 N N N 4.631 -1.502 -2.880 6.236 -3.131 1.590 H14 79G 55 79G H15 H15 H 0 1 N N N 4.213 -1.317 -4.617 5.887 -2.430 3.189 H15 79G 56 79G H16 H16 H 0 1 N N N 2.925 -1.227 -3.368 4.931 -3.808 2.593 H16 79G 57 79G H17 H17 H 0 1 N N N 4.188 -4.806 -2.169 1.474 -1.648 1.270 H17 79G 58 79G H18 H18 H 0 1 N N N 5.656 -5.830 -2.019 1.138 -0.552 -0.092 H18 79G 59 79G H19 H19 H 0 1 N N N 5.904 -5.232 0.075 1.124 -3.602 -0.217 H19 79G 60 79G H20 H20 H 0 1 N N N 4.201 -4.031 1.058 0.470 -1.621 -2.236 H20 79G 61 79G H21 H21 H 0 1 N N N 6.712 -2.723 -0.976 -0.802 -2.651 1.023 H21 79G 62 79G H22 H22 H 0 1 N N N 7.005 -4.255 1.649 -1.560 -3.458 -1.820 H22 79G 63 79G H23 H23 H 0 1 N N N 7.950 -4.497 0.140 -1.098 -4.600 -0.536 H23 79G 64 79G H24 H24 H 0 1 N N N 7.828 -2.839 3.325 -3.659 -2.242 -1.706 H24 79G 65 79G H25 H25 H 0 1 N N N 9.593 -1.324 4.124 -5.967 -2.213 -0.849 H25 79G 66 79G H26 H26 H 0 1 N N N 11.261 -0.424 2.546 -6.567 -3.566 1.119 H26 79G 67 79G H27 H27 H 0 1 N N N 11.183 -1.074 0.164 -4.859 -4.949 2.229 H27 79G 68 79G H28 H28 H 0 1 N N N 9.420 -2.607 -0.645 -2.552 -4.983 1.369 H28 79G 69 79G H29 H29 H 0 1 N N N 5.409 -2.276 1.686 -0.882 -0.729 -1.174 H29 79G 70 79G H30 H30 H 0 1 N N N 6.881 0.515 2.522 -4.370 0.622 1.388 H30 79G 71 79G H31 H31 H 0 1 N N N 6.249 1.498 5.300 -6.522 2.464 0.667 H31 79G 72 79G H32 H32 H 0 1 N N N 8.092 2.931 4.769 -6.167 3.070 2.968 H32 79G 73 79G H33 H33 H 0 1 N N N 7.947 1.731 3.671 -5.258 1.726 2.605 H33 79G 74 79G H35 H35 H 0 1 N N N 5.880 3.526 6.231 -6.675 4.825 1.126 H35 79G 75 79G H36 H36 H 0 1 N N N 6.062 4.403 4.673 -4.904 4.981 1.249 H36 79G 76 79G H37 H37 H 0 1 N N N 3.914 4.753 4.882 -6.395 4.119 -1.278 H37 79G 77 79G H38 H38 H 0 1 N N N 3.705 3.418 6.065 -5.799 5.770 -0.972 H38 79G 78 79G H39 H39 H 0 1 N N N 2.143 1.878 2.206 -2.365 3.112 -2.368 H39 79G 79 79G H40 H40 H 0 1 N N N 3.105 0.291 0.555 -1.452 0.922 -1.740 H40 79G 80 # 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 79G C31 O39 SING N N 1 79G O39 C2 SING N N 2 79G C4 C2 DOUB Y N 3 79G C4 C6 SING Y N 4 79G C2 C12 SING Y N 5 79G C6 C8 DOUB Y N 6 79G C20 C18 SING N N 7 79G C12 C10 DOUB Y N 8 79G C8 C10 SING Y N 9 79G C8 S8 SING N N 10 79G O10 S8 DOUB N N 11 79G C17 C18 SING N N 12 79G C17 N11 SING N N 13 79G C18 C19 SING N N 14 79G S8 N11 SING N N 15 79G S8 O9 DOUB N N 16 79G N11 C21 SING N N 17 79G C21 C22 SING N N 18 79G O22 C1 DOUB N N 19 79G C22 C23 SING N N 20 79G C22 O18 SING N N 21 79G C23 N20 SING N N 22 79G C23 C24 SING N N 23 79G C29 C28 DOUB Y N 24 79G C29 C30 SING Y N 25 79G C1 N20 SING N N 26 79G C1 C3 SING N N 27 79G C24 C30 SING N N 28 79G C28 C27 SING Y N 29 79G C30 C25 DOUB Y N 30 79G C7 C3 DOUB Y N 31 79G C7 C13 SING Y N 32 79G C3 C5 SING Y N 33 79G C27 C26 DOUB Y N 34 79G C13 C11 DOUB Y N 35 79G C5 C9 DOUB Y N 36 79G C25 C26 SING Y N 37 79G C11 C9 SING Y N 38 79G C11 O1 SING N N 39 79G C9 C14 SING N N 40 79G N1 C14 SING N N 41 79G O1 C16 SING N N 42 79G C14 C15 SING N N 43 79G C16 C15 SING N N 44 79G C31 H1 SING N N 45 79G C31 H2 SING N N 46 79G C31 H3 SING N N 47 79G C12 H4 SING N N 48 79G C10 H5 SING N N 49 79G C4 H6 SING N N 50 79G C6 H7 SING N N 51 79G C17 H8 SING N N 52 79G C17 H9 SING N N 53 79G C18 H10 SING N N 54 79G C20 H11 SING N N 55 79G C20 H12 SING N N 56 79G C20 H13 SING N N 57 79G C19 H14 SING N N 58 79G C19 H15 SING N N 59 79G C19 H16 SING N N 60 79G C21 H17 SING N N 61 79G C21 H18 SING N N 62 79G C22 H19 SING N N 63 79G O18 H20 SING N N 64 79G C23 H21 SING N N 65 79G C24 H22 SING N N 66 79G C24 H23 SING N N 67 79G C25 H24 SING N N 68 79G C26 H25 SING N N 69 79G C27 H26 SING N N 70 79G C28 H27 SING N N 71 79G C29 H28 SING N N 72 79G N20 H29 SING N N 73 79G C5 H30 SING N N 74 79G C14 H31 SING N N 75 79G N1 H32 SING N N 76 79G N1 H33 SING N N 77 79G C15 H35 SING N N 78 79G C15 H36 SING N N 79 79G C16 H37 SING N N 80 79G C16 H38 SING N N 81 79G C13 H39 SING N N 82 79G C7 H40 SING N N 83 # 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 79G SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)c3ccc2OCCC(c2c3)N)Cc4ccccc4" 79G InChI InChI 1.03 "InChI=1S/C31H39N3O6S/c1-21(2)19-34(41(37,38)25-12-10-24(39-3)11-13-25)20-29(35)28(17-22-7-5-4-6-8-22)33-31(36)23-9-14-30-26(18-23)27(32)15-16-40-30/h4-14,18,21,27-29,35H,15-17,19-20,32H2,1-3H3,(H,33,36)/t27-,28-,29-/m0/s1" 79G InChIKey InChI 1.03 YPJHJNRFPZWLPW-AWCRTANDSA-N 79G SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c3ccc4OCC[C@H](N)c4c3" 79G SMILES CACTVS 3.385 "COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)c3ccc4OCC[CH](N)c4c3" 79G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)CN(C[C@@H]([C@H](Cc1ccccc1)NC(=O)c2ccc3c(c2)[C@H](CCO3)N)O)S(=O)(=O)c4ccc(cc4)OC" 79G SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CN(CC(C(Cc1ccccc1)NC(=O)c2ccc3c(c2)C(CCO3)N)O)S(=O)(=O)c4ccc(cc4)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 79G "SYSTEMATIC NAME" ACDLabs 12.01 "(4S)-4-amino-N-[(2S,3S)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide" 79G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4S)-4-azanyl-N-[(2S,3S)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 79G "Create component" 2015-01-23 RCSB 79G "Initial release" 2016-05-04 RCSB #