data_N25
# 
_chem_comp.id                                    N25 
_chem_comp.name                                  "1,3-BIS-(4-METHOXY-BENZENESULFONYL)-5,5-DIMETHYL-HEXAHYDRO-PYRIMIDINE-2-CARBOXYLIC ACID HYDROXYAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H27 N3 O8 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        513.584 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N25 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1BQO 
_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 
N25 C1   C1   C 0 1 Y N N 3.334  48.583 54.374 -0.298 0.604  3.227  C1   N25 1  
N25 C2   C2   C 0 1 Y N N 3.713  49.490 55.453 0.874  0.707  3.952  C2   N25 2  
N25 C3   C3   C 0 1 Y N N 3.237  49.177 56.795 0.850  0.584  5.328  C3   N25 3  
N25 C4   C4   C 0 1 Y N N 2.418  47.990 57.003 -0.351 0.356  5.982  C4   N25 4  
N25 C5   C5   C 0 1 Y N N 2.014  47.121 55.912 -1.525 0.246  5.252  C5   N25 5  
N25 C6   C6   C 0 1 Y N N 2.478  47.419 54.564 -1.497 0.377  3.877  C6   N25 6  
N25 O7   O7   O 0 1 N N N 2.012  47.528 58.194 -0.377 0.234  7.335  O7   N25 7  
N25 C8   C8   C 0 1 N N N 2.544  48.086 59.289 -1.739 0.008  7.704  C8   N25 8  
N25 N9   N9   N 0 1 N N R 3.502  50.093 51.953 0.104  -0.726 0.849  N9   N25 9  
N25 S10  S10  S 0 1 N N N 4.065  48.671 52.706 -0.264 0.762  1.473  S10  N25 10 
N25 O11  O11  O 0 1 N N N 5.509  48.726 52.752 -1.605 1.023  1.083  O11  N25 11 
N25 O12  O12  O 0 1 N N N 3.715  47.606 51.813 0.853  1.590  1.181  O12  N25 12 
N25 C13  C13  C 0 1 N N N 2.157  50.320 51.425 1.335  -0.933 0.070  C13  N25 13 
N25 N14  N14  N 0 1 N N S 2.175  50.927 50.093 0.984  -1.653 -1.158 N14  N25 14 
N25 C15  C15  C 0 1 N N N 2.657  52.308 50.279 0.129  -2.844 -1.053 C15  N25 15 
N25 C16  C16  C 0 1 N N N 3.935  52.380 51.089 -1.155 -2.469 -0.309 C16  N25 16 
N25 C17  C17  C 0 1 N N N 3.991  51.443 52.279 -0.794 -1.871 1.054  C17  N25 17 
N25 C18  C18  C 0 1 N N N 3.949  53.806 51.588 -2.013 -3.720 -0.108 C18  N25 18 
N25 C19  C19  C 0 1 N N N 5.142  52.003 50.237 -1.938 -1.439 -1.127 C19  N25 19 
N25 S20  S20  S 0 1 N N N 0.866  50.673 49.030 1.534  -1.131 -2.630 S20  N25 20 
N25 O21  O21  O 0 1 N N N 0.691  49.262 48.757 2.664  -0.315 -2.353 O21  N25 21 
N25 O22  O22  O 0 1 N N N 1.161  51.486 47.886 1.534  -2.277 -3.470 O22  N25 22 
N25 C23  C23  C 0 1 N N N 0.889  50.166 52.268 1.952  0.396  -0.276 C23  N25 23 
N25 N25  N25  N 0 1 N N N 0.295  48.982 52.344 3.184  0.706  0.174  N25  N25 24 
N25 C27  C27  C 0 1 Y N N -0.700 51.310 49.662 0.314  -0.049 -3.296 C27  N25 25 
N25 C28  C28  C 0 1 Y N N -1.618 50.239 50.037 0.526  1.316  -3.291 C28  N25 26 
N25 C29  C29  C 0 1 Y N N -2.969 50.632 50.393 -0.429 2.167  -3.812 C29  N25 27 
N25 C30  C30  C 0 1 Y N N -3.289 52.049 50.341 -1.602 1.649  -4.342 C30  N25 28 
N25 C31  C31  C 0 1 Y N N -2.356 53.108 49.998 -1.812 0.278  -4.346 C31  N25 29 
N25 C32  C32  C 0 1 Y N N -0.998 52.737 49.640 -0.852 -0.568 -3.828 C32  N25 30 
N25 O33  O33  O 0 1 N N N -4.568 52.373 50.533 -2.543 2.483  -4.856 O33  N25 31 
N25 C34  C34  C 0 1 N N N -5.222 52.180 49.375 -3.618 1.661  -5.316 C34  N25 32 
N25 O24  O24  O 0 1 N N N 0.398  51.111 52.892 1.340  1.189  -0.960 O24  N25 33 
N25 O26  O26  O 0 1 N N N -0.969 49.161 52.934 3.722  1.995  -0.061 O26  N25 34 
N25 H2   H2   H 0 1 N N N 4.336  50.379 55.261 1.810  0.885  3.443  H2   N25 35 
N25 H3   H3   H 0 1 N N N 3.494  49.831 57.644 1.767  0.666  5.894  H3   N25 36 
N25 H5   H5   H 0 1 N N N 1.365  46.249 56.103 -2.462 0.069  5.759  H5   N25 37 
N25 H6   H6   H 0 1 N N N 2.189  46.781 53.711 -2.412 0.297  3.308  H6   N25 38 
N25 H81  1H8  H 0 1 N N N 2.206  47.701 60.279 -1.810 -0.095 8.786  H81  N25 39 
N25 H82  2H8  H 0 1 N N N 3.655  48.025 59.230 -2.348 0.852  7.379  H82  N25 40 
N25 H83  3H8  H 0 1 N N N 2.391  49.189 59.250 -2.098 -0.903 7.226  H83  N25 41 
N25 H13  H13  H 0 1 N N N 1.549  49.385 51.413 2.039  -1.525 0.656  H13  N25 42 
N25 H151 1H15 H 0 0 N N N 2.776  52.824 49.298 0.655  -3.624 -0.503 H151 N25 43 
N25 H152 2H15 H 0 0 N N N 1.863  52.950 50.727 -0.118 -3.204 -2.052 H152 N25 44 
N25 H171 1H17 H 0 0 N N N 3.443  51.868 53.152 -0.293 -2.625 1.661  H171 N25 45 
N25 H172 2H17 H 0 0 N N N 5.017  51.405 52.712 -1.701 -1.538 1.558  H172 N25 46 
N25 H181 1H18 H 0 0 N N N 4.889  53.859 52.184 -2.270 -4.145 -1.078 H181 N25 47 
N25 H182 2H18 H 0 0 N N N 3.863  54.577 50.788 -1.454 -4.454 0.473  H182 N25 48 
N25 H183 3H18 H 0 0 N N N 3.031  54.112 52.142 -2.926 -3.453 0.424  H183 N25 49 
N25 H191 1H19 H 0 0 N N N 6.082  52.056 50.833 -2.195 -1.865 -2.097 H191 N25 50 
N25 H192 2H19 H 0 0 N N N 5.012  51.003 49.759 -2.851 -1.171 -0.595 H192 N25 51 
N25 H193 3H19 H 0 0 N N N 5.204  52.624 49.313 -1.326 -0.549 -1.271 H193 N25 52 
N25 HNP  HNP  H 0 1 N N N 0.721  48.114 52.017 3.703  0.046  0.659  HNP  N25 53 
N25 H28  H28  H 0 1 N N N -1.305 49.181 50.050 1.439  1.719  -2.878 H28  N25 54 
N25 H29  H29  H 0 1 N N N -3.722 49.883 50.691 -0.263 3.234  -3.807 H29  N25 55 
N25 H31  H31  H 0 1 N N N -2.670 54.165 50.009 -2.725 -0.127 -4.758 H31  N25 56 
N25 H32  H32  H 0 1 N N N -0.240 53.491 49.368 -1.015 -1.636 -3.831 H32  N25 57 
N25 H341 1H34 H 0 0 N N N -6.291 52.451 49.535 -4.401 2.290  -5.739 H341 N25 58 
N25 H342 2H34 H 0 0 N N N -4.760 52.729 48.521 -3.249 0.976  -6.080 H342 N25 59 
N25 H343 3H34 H 0 0 N N N -5.093 51.147 48.973 -4.022 1.090  -4.480 H343 N25 60 
N25 HOQ  HOQ  H 0 1 N N N -1.394 48.313 52.988 4.602  2.008  0.337  HOQ  N25 61 
# 
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 
N25 C1  C2   DOUB Y N 1  
N25 C1  C6   SING Y N 2  
N25 C1  S10  SING N N 3  
N25 C2  C3   SING Y N 4  
N25 C2  H2   SING N N 5  
N25 C3  C4   DOUB Y N 6  
N25 C3  H3   SING N N 7  
N25 C4  C5   SING Y N 8  
N25 C4  O7   SING N N 9  
N25 C5  C6   DOUB Y N 10 
N25 C5  H5   SING N N 11 
N25 C6  H6   SING N N 12 
N25 O7  C8   SING N N 13 
N25 C8  H81  SING N N 14 
N25 C8  H82  SING N N 15 
N25 C8  H83  SING N N 16 
N25 N9  S10  SING N N 17 
N25 N9  C13  SING N N 18 
N25 N9  C17  SING N N 19 
N25 S10 O11  DOUB N N 20 
N25 S10 O12  DOUB N N 21 
N25 C13 N14  SING N N 22 
N25 C13 C23  SING N N 23 
N25 C13 H13  SING N N 24 
N25 N14 C15  SING N N 25 
N25 N14 S20  SING N N 26 
N25 C15 C16  SING N N 27 
N25 C15 H151 SING N N 28 
N25 C15 H152 SING N N 29 
N25 C16 C17  SING N N 30 
N25 C16 C18  SING N N 31 
N25 C16 C19  SING N N 32 
N25 C17 H171 SING N N 33 
N25 C17 H172 SING N N 34 
N25 C18 H181 SING N N 35 
N25 C18 H182 SING N N 36 
N25 C18 H183 SING N N 37 
N25 C19 H191 SING N N 38 
N25 C19 H192 SING N N 39 
N25 C19 H193 SING N N 40 
N25 S20 O21  DOUB N N 41 
N25 S20 O22  DOUB N N 42 
N25 S20 C27  SING N N 43 
N25 C23 N25  SING N N 44 
N25 C23 O24  DOUB N N 45 
N25 N25 O26  SING N N 46 
N25 N25 HNP  SING N N 47 
N25 C27 C28  DOUB Y N 48 
N25 C27 C32  SING Y N 49 
N25 C28 C29  SING Y N 50 
N25 C28 H28  SING N N 51 
N25 C29 C30  DOUB Y N 52 
N25 C29 H29  SING N N 53 
N25 C30 C31  SING Y N 54 
N25 C30 O33  SING N N 55 
N25 C31 C32  DOUB Y N 56 
N25 C31 H31  SING N N 57 
N25 C32 H32  SING N N 58 
N25 O33 C34  SING N N 59 
N25 C34 H341 SING N N 60 
N25 C34 H342 SING N N 61 
N25 C34 H343 SING N N 62 
N25 O26 HOQ  SING N N 63 
# 
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 
N25 SMILES           ACDLabs              10.04 O=S(=O)(c1ccc(OC)cc1)N2C(N(CC(C)(C2)C)S(=O)(=O)c3ccc(OC)cc3)C(=O)NO                                                                                                     
N25 InChI            InChI                1.02b InChI=1/C21H27N3O8S2/c1-21(2)13-23(33(27,28)17-9-5-15(31-3)6-10-17)20(19(25)22-26)24(14-21)34(29,30)18-11-7-16(32-4)8-12-18/h5-12,20,26H,13-14H2,1-4H3,(H,22,25)/f/h22H 
N25 InChIKey         InChI                1.02b MCSWSPNUKWMZHM-QWOVJGMICZ                                                                                                                                               
N25 SMILES_CANONICAL CACTVS               3.341 COc1ccc(cc1)[S](=O)(=O)N2CC(C)(C)CN(C2C(=O)NO)[S](=O)(=O)c3ccc(OC)cc3                                                                                                   
N25 SMILES           CACTVS               3.341 COc1ccc(cc1)[S](=O)(=O)N2CC(C)(C)CN(C2C(=O)NO)[S](=O)(=O)c3ccc(OC)cc3                                                                                                   
N25 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1(C[N@](C([N@](C1)S(=O)(=O)c2ccc(cc2)OC)C(=O)NO)S(=O)(=O)c3ccc(cc3)OC)C                                                                                               
N25 SMILES           "OpenEye OEToolkits" 1.5.0 CC1(CN(C(N(C1)S(=O)(=O)c2ccc(cc2)OC)C(=O)NO)S(=O)(=O)c3ccc(cc3)OC)C                                                                                                     
# 
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 
N25 "SYSTEMATIC NAME" ACDLabs              10.04 N-hydroxy-1,3-bis[(4-methoxyphenyl)sulfonyl]-5,5-dimethylhexahydropyrimidine-2-carboxamide    
N25 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1R,3S)-N-hydroxy-1,3-bis[(4-methoxyphenyl)sulfonyl]-5,5-dimethyl-1,3-diazinane-2-carboxamide 
# 
