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 2011-06-04 _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 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 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" N25 InChI InChI 1.03 "InChI=1S/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)" N25 InChIKey InChI 1.03 MCSWSPNUKWMZHM-UHFFFAOYSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N25 "Create component" 1999-07-08 RCSB N25 "Modify descriptor" 2011-06-04 RCSB #