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                    2008-10-14 
_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 InChI            InChI                1.02b 
InChI=1/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/f/h33,35,38H 
983 InChIKey         InChI                1.02b FGYZBAFIDVPVGG-JSAHFNIEDK 
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 
# 
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"         
# 
