data_NKX # _chem_comp.id NKX _chem_comp.name "(2S)-2,3-bis(nitrooxy)propyl ethyl[(4S,6S)-6-methyl-7,7-dioxido-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H20 N4 O12 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-04 _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 532.523 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NKX _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 3K2F _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 NKX CAA CAA C 0 1 N N N -3.236 6.789 14.194 4.132 -3.274 0.732 CAA NKX 1 NKX OAB OAB O 0 1 N N N -7.017 5.959 12.924 3.345 -1.747 -2.845 OAB NKX 2 NKX OAC OAC O 0 1 N N N -5.288 1.035 18.101 2.963 4.350 -0.473 OAC NKX 3 NKX CAD CAD C 0 1 N N S -4.297 6.470 13.143 3.320 -3.146 -0.558 CAD NKX 4 NKX SAE SAE S 0 1 N N N -5.884 5.975 13.900 3.980 -1.785 -1.574 SAE NKX 5 NKX CAF CAF C 0 1 Y N N -5.596 4.361 14.519 3.369 -0.355 -0.724 CAF NKX 6 NKX SAG SAG S 0 1 Y N N -6.461 3.558 15.696 3.868 1.301 -1.029 SAG NKX 7 NKX CAH CAH C 0 1 Y N N -5.553 2.209 15.693 2.769 1.893 0.207 CAH NKX 8 NKX SAI SAI S 0 1 N N N -5.931 0.871 16.756 2.555 3.585 0.652 SAI NKX 9 NKX NAJ NAJ N 0 1 N N N -5.432 -0.387 16.089 3.638 3.915 1.860 NAJ NKX 10 NKX OAK OAK O 0 1 N N N -6.225 6.912 15.027 5.393 -1.701 -1.451 OAK NKX 11 NKX OAL OAL O 0 1 N N N -7.507 0.835 16.929 1.262 3.686 1.233 OAL NKX 12 NKX CAM CAM C 0 1 N N N -3.846 5.311 12.252 1.862 -2.798 -0.226 CAM NKX 13 NKX CAN CAN C 0 1 N N S -3.504 3.979 13.006 1.808 -1.666 0.787 CAN NKX 14 NKX CAO CAO C 0 1 Y N N -4.545 3.516 14.099 2.446 -0.394 0.256 CAO NKX 15 NKX CAP CAP C 0 1 Y N N -4.570 2.338 14.784 2.124 0.870 0.755 CAP NKX 16 NKX NAQ NAQ N 0 1 N N N -3.239 2.977 11.936 0.408 -1.392 1.121 NAQ NKX 17 NKX CAR CAR C 0 1 N N N -4.377 2.142 11.493 -0.055 -1.526 2.504 CAR NKX 18 NKX CAS CAS C 0 1 N N N -5.172 2.892 10.440 0.113 -0.190 3.230 CAS NKX 19 NKX OAT OAT O 0 1 N N N -1.043 3.534 11.706 -0.070 -0.905 -0.992 OAT NKX 20 NKX CAU CAU C 0 1 N N N -2.019 2.861 11.374 -0.454 -1.017 0.155 CAU NKX 21 NKX OAV OAV O 0 1 N N N -1.819 1.960 10.376 -1.741 -0.766 0.462 OAV NKX 22 NKX CAW CAW C 0 1 N N N -0.559 2.199 9.604 -2.613 -0.366 -0.628 CAW NKX 23 NKX OAX OAX O 0 1 N N N -0.481 4.557 6.647 -3.487 -0.895 2.354 OAX NKX 24 NKX CAY CAY C 0 1 N N S 0.184 3.572 9.430 -4.025 -0.126 -0.090 CAY NKX 25 NKX OAZ OAZ O 0 1 N N N -0.716 4.664 9.072 -4.565 -1.356 0.395 OAZ NKX 26 NKX NBA NBA N 1 1 N N N -1.296 4.632 7.825 -4.201 -1.659 1.730 NBA NKX 27 NKX OBB OBB O -1 1 N N N -2.745 4.714 7.701 -4.602 -2.683 2.253 OBB NKX 28 NKX CBC CBC C 0 1 N N N 1.400 3.491 8.466 -4.913 0.414 -1.213 CBC NKX 29 NKX OBD OBD O 0 1 N N N 2.623 3.878 9.116 -6.198 0.748 -0.684 OBD NKX 30 NKX NBE NBE N 1 1 N N N 3.618 3.968 8.193 -7.101 1.260 -1.647 NBE NKX 31 NKX OBF OBF O -1 1 N N N 3.824 5.194 7.493 -6.751 1.381 -2.807 OBF NKX 32 NKX OBG OBG O 0 1 N N N 4.463 2.845 7.917 -8.229 1.581 -1.315 OBG NKX 33 NKX HAA HAA H 0 1 N N N -2.301 7.081 13.694 4.070 -2.343 1.295 HAA NKX 34 NKX HAAA HAAA H 0 0 N N N -3.586 7.616 14.829 3.731 -4.090 1.334 HAAA NKX 35 NKX HAAB HAAB H 0 0 N N N -3.057 5.899 14.816 5.174 -3.482 0.486 HAAB NKX 36 NKX HAD HAD H 0 1 N N N -4.433 7.392 12.558 3.362 -4.080 -1.118 HAD NKX 37 NKX HNAJ HNAJ H 0 0 N N N -5.867 -0.485 15.194 3.678 4.804 2.246 HNAJ NKX 38 NKX HNAA HNAA H 0 0 N N N -4.440 -0.332 15.973 4.232 3.219 2.182 HNAA NKX 39 NKX HAM HAM H 0 1 N N N -4.664 5.094 11.550 1.347 -2.493 -1.137 HAM NKX 40 NKX HAMA HAMA H 0 0 N N N -2.939 5.634 11.721 1.367 -3.677 0.189 HAMA NKX 41 NKX HAN HAN H 0 1 N N N -2.621 4.126 13.646 2.332 -1.974 1.691 HAN NKX 42 NKX HAP HAP H 0 1 N N N -3.846 1.557 14.608 1.394 1.007 1.539 HAP NKX 43 NKX HAR HAR H 0 1 N N N -3.998 1.201 11.066 -1.106 -1.813 2.510 HAR NKX 44 NKX HARA HARA H 0 0 N N N -5.026 1.919 12.353 0.533 -2.291 3.012 HARA NKX 45 NKX HAS HAS H 0 1 N N N -6.019 2.273 10.109 1.164 0.097 3.225 HAS NKX 46 NKX HASA HASA H 0 0 N N N -5.550 3.832 10.867 -0.475 0.575 2.723 HASA NKX 47 NKX HASB HASB H 0 0 N N N -4.523 3.115 9.580 -0.232 -0.290 4.260 HASB NKX 48 NKX HAW HAW H 0 1 N N N 0.183 1.552 10.094 -2.234 0.552 -1.078 HAW NKX 49 NKX HAWA HAWA H 0 0 N N N -0.812 1.898 8.577 -2.640 -1.155 -1.380 HAWA NKX 50 NKX HAY HAY H 0 1 N N N 0.589 3.807 10.425 -3.985 0.599 0.723 HAY NKX 51 NKX HBC HBC H 0 1 N N N 1.501 2.454 8.112 -4.454 1.305 -1.642 HBC NKX 52 NKX HBCA HBCA H 0 0 N N N 1.223 4.167 7.617 -5.024 -0.346 -1.985 HBCA NKX 53 # 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 NKX CAA CAD SING N N 1 NKX OAB SAE DOUB N N 2 NKX OAC SAI DOUB N N 3 NKX CAD SAE SING N N 4 NKX CAD CAM SING N N 5 NKX SAE CAF SING N N 6 NKX SAE OAK DOUB N N 7 NKX CAF SAG SING Y N 8 NKX CAF CAO DOUB Y N 9 NKX SAG CAH SING Y N 10 NKX CAH SAI SING N N 11 NKX CAH CAP DOUB Y N 12 NKX SAI NAJ SING N N 13 NKX SAI OAL DOUB N N 14 NKX CAM CAN SING N N 15 NKX CAN CAO SING N N 16 NKX CAN NAQ SING N N 17 NKX CAO CAP SING Y N 18 NKX NAQ CAR SING N N 19 NKX NAQ CAU SING N N 20 NKX CAR CAS SING N N 21 NKX OAT CAU DOUB N N 22 NKX CAU OAV SING N N 23 NKX OAV CAW SING N N 24 NKX CAW CAY SING N N 25 NKX OAX NBA DOUB N N 26 NKX CAY OAZ SING N N 27 NKX CAY CBC SING N N 28 NKX OAZ NBA SING N N 29 NKX NBA OBB SING N N 30 NKX CBC OBD SING N N 31 NKX OBD NBE SING N N 32 NKX NBE OBF SING N N 33 NKX NBE OBG DOUB N N 34 NKX CAA HAA SING N N 35 NKX CAA HAAA SING N N 36 NKX CAA HAAB SING N N 37 NKX CAD HAD SING N N 38 NKX NAJ HNAJ SING N N 39 NKX NAJ HNAA SING N N 40 NKX CAM HAM SING N N 41 NKX CAM HAMA SING N N 42 NKX CAN HAN SING N N 43 NKX CAP HAP SING N N 44 NKX CAR HAR SING N N 45 NKX CAR HARA SING N N 46 NKX CAS HAS SING N N 47 NKX CAS HASA SING N N 48 NKX CAS HASB SING N N 49 NKX CAW HAW SING N N 50 NKX CAW HAWA SING N N 51 NKX CAY HAY SING N N 52 NKX CBC HBC SING N N 53 NKX CBC HBCA SING N N 54 # 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 NKX SMILES ACDLabs 11.02 "[O-][N+](=O)OCC(O[N+]([O-])=O)COC(=O)N(C2c1cc(sc1S(=O)(=O)C(C2)C)S(=O)(=O)N)CC" NKX SMILES_CANONICAL CACTVS 3.352 "CCN([C@H]1C[C@H](C)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O)C(=O)OC[C@@H](CO[N+]([O-])=O)O[N+]([O-])=O" NKX SMILES CACTVS 3.352 "CCN([CH]1C[CH](C)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O)C(=O)OC[CH](CO[N+]([O-])=O)O[N+]([O-])=O" NKX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCN([C@H]1C[C@@H](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C)C(=O)OC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]" NKX SMILES "OpenEye OEToolkits" 1.7.0 "CCN(C1CC(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C)C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-]" NKX InChI InChI 1.03 "InChI=1S/C14H20N4O12S3/c1-3-16(14(19)28-6-9(30-18(22)23)7-29-17(20)21)11-4-8(2)32(24,25)13-10(11)5-12(31-13)33(15,26)27/h5,8-9,11H,3-4,6-7H2,1-2H3,(H2,15,26,27)/t8-,9-,11-/m0/s1" NKX InChIKey InChI 1.03 RFISBOUXKIOATP-QXEWZRGKSA-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 NKX "SYSTEMATIC NAME" ACDLabs 11.02 "(2S)-2,3-bis(nitrooxy)propyl ethyl[(4S,6S)-6-methyl-7,7-dioxido-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate" NKX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(2S)-2,3-dinitrooxypropyl] N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NKX "Create component" 2009-10-04 PDBJ NKX "Modify aromatic_flag" 2011-06-04 RCSB NKX "Modify descriptor" 2011-06-04 RCSB #