data_983 # _chem_comp.id 983 _chem_comp.name "(5S,9R,10R,12S)-12-[3-(AMINOMETHYL)PHENYL]-5-BENZYL-10-HYDROXY-9-ISOPROPYL-3-OXO-1-PHENYL-2-OXA-7-THIA-4,8-DIAZA-10-PHOSPHATRIDECAN-13-OIC ACID 7,7,10-TRIOXIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H40 N3 O8 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-04-26 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 645.703 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 983 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 983 C49 C49 C 0 1 Y N N 37.794 19.687 63.218 6.973 1.019 -2.851 C49 983 1 983 C50 C50 C 0 1 Y N N 36.725 20.549 62.866 7.457 0.919 -4.142 C50 983 2 983 C51 C51 C 0 1 Y N N 36.529 20.910 61.511 7.690 -0.325 -4.698 C51 983 3 983 C52 C52 C 0 1 Y N N 37.401 20.410 60.509 7.439 -1.469 -3.964 C52 983 4 983 C53 C53 C 0 1 Y N N 38.469 19.547 60.857 6.955 -1.369 -2.672 C53 983 5 983 C48 C48 C 0 1 Y N N 38.668 19.183 62.213 6.721 -0.125 -2.117 C48 983 6 983 C47 C47 C 0 1 N N N 39.722 18.326 62.557 6.194 -0.015 -0.709 C47 983 7 983 O46 O46 O 0 1 N N N 39.590 17.405 63.681 4.742 -0.006 -0.736 O46 983 8 983 C44 C44 C 0 1 N N N 39.010 16.180 63.388 4.110 0.088 0.449 C44 983 9 983 O45 O45 O 0 1 N N N 38.675 15.894 62.223 4.753 0.160 1.477 O45 983 10 983 N43 N43 N 0 1 N N N 38.844 15.343 64.415 2.763 0.102 0.495 N43 983 11 983 C34 C34 C 0 1 N N S 38.261 13.989 64.286 2.075 0.204 1.784 C34 983 12 983 C35 C35 C 0 1 N N N 39.105 12.985 65.085 1.958 1.676 2.185 C35 983 13 983 C36 C36 C 0 1 Y N N 40.560 12.839 64.575 3.334 2.243 2.422 C36 983 14 983 C37 C37 C 0 1 Y N N 40.899 13.035 63.198 4.031 2.822 1.378 C37 983 15 983 C38 C38 C 0 1 Y N N 42.230 12.831 62.755 5.294 3.342 1.595 C38 983 16 983 C41 C41 C 0 1 Y N N 43.227 12.432 63.678 5.858 3.284 2.856 C41 983 17 983 C40 C40 C 0 1 Y N N 42.898 12.240 65.045 5.160 2.706 3.899 C40 983 18 983 C39 C39 C 0 1 Y N N 41.568 12.445 65.493 3.896 2.189 3.683 C39 983 19 983 C33 C33 C 0 1 N N N 36.822 13.947 64.805 0.676 -0.405 1.666 C33 983 20 983 S32 S32 S 0 1 N N N 35.681 15.055 63.913 0.817 -2.184 1.336 S32 983 21 983 O32 O32 O 0 1 N N N 34.272 14.629 64.199 1.350 -2.409 0.038 O32 983 22 983 O33 O33 O 0 1 N N N 35.888 16.464 64.383 1.340 -2.861 2.470 O33 983 23 983 N31 N31 N 0 1 N N N 35.969 14.965 62.301 -0.749 -2.710 1.232 N31 983 24 983 C27 C27 C 0 1 N N R 34.983 14.665 61.329 -1.601 -2.261 0.128 C27 983 25 983 C28 C28 C 0 1 N N N 34.803 15.831 60.318 -1.908 -3.444 -0.793 C28 983 26 983 C30 C30 C 0 1 N N N 36.111 16.260 59.642 -2.681 -2.950 -2.017 C30 983 27 983 C29 C29 C 0 1 N N N 34.179 17.043 61.027 -0.598 -4.091 -1.245 C29 983 28 983 P24 P24 P 0 1 N N R 35.246 12.985 60.599 -3.159 -1.591 0.796 P24 983 29 983 O25 O25 O 0 1 N N N 34.346 12.819 59.447 -2.862 -0.696 1.936 O25 983 30 983 O26 O26 O 0 1 N N N 35.112 12.049 61.741 -4.095 -2.803 1.294 O26 983 31 983 C15 C15 C 0 1 N N N 36.977 12.954 60.004 -4.024 -0.651 -0.505 C15 983 32 983 C1 C1 C 0 1 N N S 37.418 11.494 59.718 -5.196 0.114 0.112 C1 983 33 983 C2 C2 C 0 1 N N N 37.598 10.666 61.009 -6.318 -0.845 0.416 C2 983 34 983 O14 O14 O 0 1 N N N 37.325 9.452 60.932 -6.193 -2.020 0.164 O14 983 35 983 O13 O13 O 0 1 N N N 38.019 11.258 62.027 -7.457 -0.394 0.966 O13 983 36 983 C3 C3 C 0 1 Y N N 38.743 11.449 58.930 -5.680 1.161 -0.859 C3 983 37 983 C8 C8 C 0 1 Y N N 38.791 10.684 57.744 -5.657 2.496 -0.502 C8 983 38 983 C4 C4 C 0 1 Y N N 39.929 12.080 59.419 -6.140 0.786 -2.107 C4 983 39 983 C5 C5 C 0 1 Y N N 41.148 11.926 58.716 -6.583 1.746 -2.997 C5 983 40 983 C6 C6 C 0 1 Y N N 41.188 11.151 57.529 -6.567 3.081 -2.639 C6 983 41 983 C7 C7 C 0 1 Y N N 40.008 10.531 57.045 -6.101 3.457 -1.393 C7 983 42 983 C9 C9 C 0 1 N N N 40.047 9.683 55.775 -6.077 4.912 -1.004 C9 983 43 983 N10 N10 N 0 1 N N N 40.090 8.258 56.139 -4.788 5.502 -1.391 N10 983 44 983 H49 H49 H 0 1 N N N 37.946 19.412 64.251 6.795 1.991 -2.415 H49 983 45 983 H50 H50 H 0 1 N N N 36.062 20.929 63.629 7.653 1.812 -4.716 H50 983 46 983 H51 H51 H 0 1 N N N 35.715 21.566 61.240 8.067 -0.404 -5.707 H51 983 47 983 H52 H52 H 0 1 N N N 37.250 20.689 59.477 7.620 -2.441 -4.398 H52 983 48 983 H53 H53 H 0 1 N N N 39.130 19.167 60.092 6.759 -2.262 -2.098 H53 983 49 983 H471 1H47 H 0 0 N N N 39.903 17.699 61.672 6.541 -0.867 -0.124 H471 983 50 983 H472 2H47 H 0 0 N N N 40.514 19.015 62.884 6.555 0.908 -0.257 H472 983 51 983 HN43 HN43 H 0 0 N N N 39.130 15.649 65.323 2.249 0.045 -0.326 HN43 983 52 983 H34 H34 H 0 1 N N N 38.257 13.725 63.218 2.643 -0.335 2.543 H34 983 53 983 H351 1H35 H 0 0 N N N 39.144 13.329 66.129 1.468 2.232 1.386 H351 983 54 983 H352 2H35 H 0 0 N N N 38.625 12.001 64.973 1.369 1.758 3.099 H352 983 55 983 H37 H37 H 0 1 N N N 40.138 13.339 62.494 3.591 2.868 0.393 H37 983 56 983 H38 H38 H 0 1 N N N 42.483 12.980 61.716 5.839 3.794 0.780 H38 983 57 983 H41 H41 H 0 1 N N N 44.241 12.273 63.341 6.844 3.690 3.025 H41 983 58 983 H40 H40 H 0 1 N N N 43.662 11.937 65.746 5.601 2.660 4.884 H40 983 59 983 H39 H39 H 0 1 N N N 41.322 12.301 66.535 3.349 1.741 4.500 H39 983 60 983 H331 1H33 H 0 0 N N N 36.451 12.917 64.696 0.132 -0.250 2.597 H331 983 61 983 H332 2H33 H 0 0 N N N 36.848 14.286 65.851 0.139 0.075 0.847 H332 983 62 983 HN31 HN31 H 0 0 N N N 36.306 15.873 62.051 -1.103 -3.315 1.902 HN31 983 63 983 H27 H27 H 0 1 N N N 34.000 14.591 61.818 -1.085 -1.485 -0.437 H27 983 64 983 H28 H28 H 0 1 N N N 34.139 15.456 59.526 -2.509 -4.177 -0.255 H28 983 65 983 H301 1H30 H 0 0 N N N 35.948 16.363 58.559 -2.150 -2.112 -2.469 H301 983 66 983 H302 2H30 H 0 0 N N N 36.438 17.225 60.056 -2.769 -3.759 -2.743 H302 983 67 983 H303 3H30 H 0 0 N N N 36.885 15.500 59.826 -3.677 -2.626 -1.712 H303 983 68 983 H291 1H29 H 0 0 N N N 34.030 16.809 62.091 -0.052 -4.453 -0.374 H291 983 69 983 H292 2H29 H 0 0 N N N 34.851 17.909 60.933 -0.816 -4.928 -1.909 H292 983 70 983 H293 3H29 H 0 0 N N N 33.209 17.279 60.564 0.008 -3.356 -1.774 H293 983 71 983 HO26 HO26 H 0 0 N N N 35.083 11.156 61.418 -4.330 -3.430 0.597 HO26 983 72 983 H151 1H15 H 0 0 N N N 37.053 13.544 59.078 -3.332 0.054 -0.965 H151 983 73 983 H152 2H15 H 0 0 N N N 37.631 13.382 60.778 -4.398 -1.339 -1.263 H152 983 74 983 H1 H1 H 0 1 N N N 36.607 11.053 59.120 -4.871 0.596 1.034 H1 983 75 983 HO13 HO13 H 0 0 N N N 38.101 10.639 62.743 -8.148 -1.047 1.142 HO13 983 76 983 H8 H8 H 0 1 N N N 37.893 10.214 57.370 -5.294 2.789 0.472 H8 983 77 983 H4 H4 H 0 1 N N N 39.895 12.672 60.322 -6.152 -0.257 -2.387 H4 983 78 983 H5 H5 H 0 1 N N N 42.047 12.398 59.083 -6.942 1.453 -3.973 H5 983 79 983 H6 H6 H 0 1 N N N 42.118 11.033 56.993 -6.912 3.832 -3.334 H6 983 80 983 H91 1H9 H 0 1 N N N 39.147 9.881 55.174 -6.885 5.438 -1.514 H91 983 81 983 H92 2H9 H 0 1 N N N 40.942 9.940 55.190 -6.209 5.003 0.074 H92 983 82 983 H101 1H10 H 0 0 N N N 40.100 7.701 55.308 -4.748 6.478 -1.140 H101 983 83 983 H102 2H10 H 0 0 N N N 40.916 8.075 56.672 -4.020 4.991 -0.981 H102 983 84 # 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 983 C49 C48 DOUB Y N 1 983 C49 C50 SING Y N 2 983 C49 H49 SING N N 3 983 C50 C51 DOUB Y N 4 983 C50 H50 SING N N 5 983 C51 C52 SING Y N 6 983 C51 H51 SING N N 7 983 C52 C53 DOUB Y N 8 983 C52 H52 SING N N 9 983 C53 C48 SING Y N 10 983 C53 H53 SING N N 11 983 C48 C47 SING N N 12 983 C47 O46 SING N N 13 983 C47 H471 SING N N 14 983 C47 H472 SING N N 15 983 O46 C44 SING N N 16 983 C44 O45 DOUB N N 17 983 C44 N43 SING N N 18 983 N43 C34 SING N N 19 983 N43 HN43 SING N N 20 983 C34 C33 SING N N 21 983 C34 C35 SING N N 22 983 C34 H34 SING N N 23 983 C35 C36 SING N N 24 983 C35 H351 SING N N 25 983 C35 H352 SING N N 26 983 C36 C37 SING Y N 27 983 C36 C39 DOUB Y N 28 983 C37 C38 DOUB Y N 29 983 C37 H37 SING N N 30 983 C38 C41 SING Y N 31 983 C38 H38 SING N N 32 983 C41 C40 DOUB Y N 33 983 C41 H41 SING N N 34 983 C40 C39 SING Y N 35 983 C40 H40 SING N N 36 983 C39 H39 SING N N 37 983 C33 S32 SING N N 38 983 C33 H331 SING N N 39 983 C33 H332 SING N N 40 983 S32 N31 SING N N 41 983 S32 O32 DOUB N N 42 983 S32 O33 DOUB N N 43 983 N31 C27 SING N N 44 983 N31 HN31 SING N N 45 983 C27 C28 SING N N 46 983 C27 P24 SING N N 47 983 C27 H27 SING N N 48 983 C28 C30 SING N N 49 983 C28 C29 SING N N 50 983 C28 H28 SING N N 51 983 C30 H301 SING N N 52 983 C30 H302 SING N N 53 983 C30 H303 SING N N 54 983 C29 H291 SING N N 55 983 C29 H292 SING N N 56 983 C29 H293 SING N N 57 983 P24 O25 DOUB N N 58 983 P24 C15 SING N N 59 983 P24 O26 SING N N 60 983 O26 HO26 SING N N 61 983 C15 C1 SING N N 62 983 C15 H151 SING N N 63 983 C15 H152 SING N N 64 983 C1 C3 SING N N 65 983 C1 C2 SING N N 66 983 C1 H1 SING N N 67 983 C2 O14 DOUB N N 68 983 C2 O13 SING N N 69 983 O13 HO13 SING N N 70 983 C3 C8 DOUB Y N 71 983 C3 C4 SING Y N 72 983 C8 C7 SING Y N 73 983 C8 H8 SING N N 74 983 C4 C5 DOUB Y N 75 983 C4 H4 SING N N 76 983 C5 C6 SING Y N 77 983 C5 H5 SING N N 78 983 C6 C7 DOUB Y N 79 983 C6 H6 SING N N 80 983 C7 C9 SING N N 81 983 C9 N10 SING N N 82 983 C9 H91 SING N N 83 983 C9 H92 SING N N 84 983 N10 H101 SING N N 85 983 N10 H102 SING N N 86 # 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 983 SMILES ACDLabs 10.04 "O=C(O)C(c1cccc(c1)CN)CP(=O)(O)C(NS(=O)(=O)CC(NC(=O)OCc2ccccc2)Cc3ccccc3)C(C)C" 983 SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@H](N[S](=O)(=O)C[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)[P@@](O)(=O)C[C@H](C(O)=O)c3cccc(CN)c3" 983 SMILES CACTVS 3.341 "CC(C)[CH](N[S](=O)(=O)C[CH](Cc1ccccc1)NC(=O)OCc2ccccc2)[P](O)(=O)C[CH](C(O)=O)c3cccc(CN)c3" 983 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@H](NS(=O)(=O)C[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)[P@@](=O)(C[C@@H](c3cccc(c3)CN)C(=O)O)O" 983 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C(NS(=O)(=O)CC(Cc1ccccc1)NC(=O)OCc2ccccc2)P(=O)(CC(c3cccc(c3)CN)C(=O)O)O" 983 InChI InChI 1.03 "InChI=1S/C31H40N3O8PS/c1-22(2)29(43(38,39)20-28(30(35)36)26-15-9-14-25(16-26)18-32)34-44(40,41)21-27(17-23-10-5-3-6-11-23)33-31(37)42-19-24-12-7-4-8-13-24/h3-16,22,27-29,34H,17-21,32H2,1-2H3,(H,33,37)(H,35,36)(H,38,39)/t27-,28-,29+/m0/s1" 983 InChIKey InChI 1.03 FGYZBAFIDVPVGG-YTCPBCGMSA-N # 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 983 "SYSTEMATIC NAME" ACDLabs 10.04 "(5S,9R,10R,12S)-12-[3-(aminomethyl)phenyl]-5-benzyl-10-hydroxy-9-(1-methylethyl)-3-oxo-1-phenyl-2-oxa-7-thia-4,8-diaza-10-phosphatridecan-13-oic acid 7,7,10-trioxide" 983 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1R)-2-methyl-1-[[(2S)-3-phenyl-2-phenylmethoxycarbonylamino-propyl]sulfonylamino]propyl]phosphoryl]propanoic 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 983 "Create component" 2007-04-26 RCSB 983 "Modify descriptor" 2011-06-04 RCSB #