data_NR4 # _chem_comp.id NR4 _chem_comp.name "(1S,2R,3S,4R)-1-{(1S)-2-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-1-hydroxyethyl}-2,3,4,5-tetrahydroxypentyl sulfate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H24 O12 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-07 _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 424.442 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NR4 _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 3L4Y _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 NR4 OAA OAA O 0 1 N N N -0.544 -24.478 -22.725 5.861 -3.576 0.170 OAA NR4 1 NR4 OAB OAB O 0 1 N N N -3.716 -13.923 -18.719 -6.166 1.216 0.536 OAB NR4 2 NR4 OAC OAC O 0 1 N N N -3.385 -23.569 -24.101 5.259 -0.766 0.223 OAC NR4 3 NR4 OAD OAD O 0 1 N N N 1.014 -14.421 -20.855 -4.628 -2.958 0.602 OAD NR4 4 NR4 OAE OAE O 0 1 N N N -2.224 -18.574 -22.800 0.260 -1.526 -0.052 OAE NR4 5 NR4 OAF OAF O 0 1 N N N -2.891 -23.299 -21.674 2.880 -1.078 -1.360 OAF NR4 6 NR4 OAG OAG O 0 1 N N N -0.104 -14.450 -18.214 -4.756 -0.605 -2.106 OAG NR4 7 NR4 OAH OAH O 0 1 N N N -4.097 -21.007 -22.734 3.674 0.976 0.503 OAH NR4 8 NR4 OAI OAI O -1 1 N N N -1.347 -22.420 -19.400 0.115 3.015 -1.135 OAI NR4 9 NR4 OAJ OAJ O 0 1 N N N -1.485 -20.288 -18.325 2.513 2.824 -0.946 OAJ NR4 10 NR4 OAK OAK O 0 1 N N N -3.186 -21.913 -17.984 1.302 4.312 0.518 OAK NR4 11 NR4 CAL CAL C 0 1 N N N -0.941 -24.009 -24.047 4.627 -3.038 -0.309 CAL NR4 12 NR4 CAM CAM C 0 1 N N N -3.148 -15.091 -18.141 -4.951 0.761 1.136 CAM NR4 13 NR4 CAN CAN C 0 1 N N N -1.154 -15.475 -21.628 -2.549 -2.070 -0.305 CAN NR4 14 NR4 CAO CAO C 0 1 N N N -2.083 -18.063 -20.460 -1.188 0.390 0.216 CAO NR4 15 NR4 OAP OAP O 0 1 N N N -3.088 -20.832 -20.097 1.094 1.944 0.764 OAP NR4 16 NR4 CAQ CAQ C 0 1 N N R -2.083 -23.005 -23.894 4.280 -1.775 0.482 CAQ NR4 17 NR4 CAR CAR C 0 1 N N S -0.131 -15.267 -20.501 -4.068 -2.291 -0.531 CAR NR4 18 NR4 CAS CAS C 0 1 N N S -2.733 -18.915 -21.523 0.134 -0.268 0.615 CAS NR4 19 NR4 CAT CAT C 0 1 N N S -2.104 -22.455 -22.494 2.901 -1.269 0.056 CAT NR4 20 NR4 CAU CAU C 0 1 N N S -0.945 -14.617 -19.367 -4.746 -0.933 -0.715 CAU NR4 21 NR4 CAV CAV C 0 1 N N R -2.691 -21.072 -22.524 2.607 0.060 0.755 CAV NR4 22 NR4 CAW CAW C 0 1 N N R -2.027 -15.680 -19.043 -4.031 0.190 0.055 CAW NR4 23 NR4 CAX CAX C 0 1 N N S -2.353 -20.351 -21.249 1.298 0.641 0.216 CAX NR4 24 NR4 SAY SAY S 1 1 N N S -2.515 -16.341 -20.672 -2.572 -0.615 0.820 SAY NR4 25 NR4 SAZ SAZ S 0 1 N N N -2.273 -21.345 -18.967 1.263 3.073 -0.243 SAZ NR4 26 NR4 HOAA HOAA H 0 0 N N N 0.166 -25.103 -22.810 6.144 -4.380 -0.288 HOAA NR4 27 NR4 HOAB HOAB H 0 0 N N N -4.396 -13.585 -18.148 -6.798 1.592 1.165 HOAB NR4 28 NR4 HOAC HOAC H 0 0 N N N -4.044 -22.894 -23.991 5.323 -0.511 -0.707 HOAC NR4 29 NR4 HOAD HOAD H 0 0 N N N 1.595 -14.344 -20.107 -4.254 -3.834 0.768 HOAD NR4 30 NR4 HOAE HOAE H 0 0 N N N -2.639 -19.115 -23.462 0.254 -1.461 -1.017 HOAE NR4 31 NR4 HOAF HOAF H 0 0 N N N -2.599 -23.227 -20.773 3.530 -0.437 -1.680 HOAF NR4 32 NR4 HOAG HOAG H 0 0 N N N -0.604 -14.049 -17.512 -5.248 -1.232 -2.654 HOAG NR4 33 NR4 HOAH HOAH H 0 0 N N N -4.375 -20.099 -22.738 3.812 1.171 -0.434 HOAH NR4 34 NR4 HAL HAL H 0 1 N N N -0.086 -23.524 -24.540 4.725 -2.789 -1.366 HAL NR4 35 NR4 HALA HALA H 0 0 N N N -1.276 -24.861 -24.657 3.835 -3.776 -0.182 HALA NR4 36 NR4 HAM HAM H 0 1 N N N -2.717 -14.830 -17.163 -4.455 1.596 1.631 HAM NR4 37 NR4 HAMA HAMA H 0 0 N N N -3.938 -15.846 -18.016 -5.176 -0.014 1.869 HAMA NR4 38 NR4 HAN HAN H 0 1 N N N -1.487 -14.530 -22.081 -2.093 -2.934 0.179 HAN NR4 39 NR4 HANA HANA H 0 0 N N N -0.760 -16.084 -22.455 -2.042 -1.835 -1.242 HANA NR4 40 NR4 HAO HAO H 0 1 N N N -2.427 -18.400 -19.471 -1.245 1.387 0.654 HAO NR4 41 NR4 HAOA HAOA H 0 0 N N N -0.991 -18.170 -20.533 -1.242 0.467 -0.870 HAOA NR4 42 NR4 HAQ HAQ H 0 1 N N N -1.888 -22.240 -24.660 4.269 -2.006 1.548 HAQ NR4 43 NR4 HAR HAR H 0 1 N N N 0.331 -16.229 -20.235 -4.220 -2.897 -1.424 HAR NR4 44 NR4 HAS HAS H 0 1 N N N -3.822 -18.763 -21.506 0.150 -0.426 1.694 HAS NR4 45 NR4 HAT HAT H 0 1 N N N -1.083 -22.410 -22.087 2.143 -2.001 0.335 HAT NR4 46 NR4 HAU HAU H 0 1 N N N -1.358 -13.634 -19.639 -5.774 -1.001 -0.361 HAU NR4 47 NR4 HAV HAV H 0 1 N N N -2.237 -20.590 -23.403 2.516 -0.106 1.828 HAV NR4 48 NR4 HAW HAW H 0 1 N N N -1.680 -16.518 -18.420 -3.717 0.978 -0.629 HAW NR4 49 NR4 HAX HAX H 0 1 N N N -1.293 -20.501 -20.996 1.350 0.707 -0.871 HAX NR4 50 # 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 NR4 OAA CAL SING N N 1 NR4 OAB CAM SING N N 2 NR4 OAC CAQ SING N N 3 NR4 OAD CAR SING N N 4 NR4 OAE CAS SING N N 5 NR4 OAF CAT SING N N 6 NR4 OAG CAU SING N N 7 NR4 OAH CAV SING N N 8 NR4 OAI SAZ SING N N 9 NR4 OAJ SAZ DOUB N N 10 NR4 OAK SAZ DOUB N N 11 NR4 CAL CAQ SING N N 12 NR4 CAM CAW SING N N 13 NR4 CAN CAR SING N N 14 NR4 CAN SAY SING N N 15 NR4 CAO CAS SING N N 16 NR4 CAO SAY SING N N 17 NR4 OAP CAX SING N N 18 NR4 OAP SAZ SING N N 19 NR4 CAQ CAT SING N N 20 NR4 CAR CAU SING N N 21 NR4 CAS CAX SING N N 22 NR4 CAT CAV SING N N 23 NR4 CAU CAW SING N N 24 NR4 CAV CAX SING N N 25 NR4 CAW SAY SING N N 26 NR4 OAA HOAA SING N N 27 NR4 OAB HOAB SING N N 28 NR4 OAC HOAC SING N N 29 NR4 OAD HOAD SING N N 30 NR4 OAE HOAE SING N N 31 NR4 OAF HOAF SING N N 32 NR4 OAG HOAG SING N N 33 NR4 OAH HOAH SING N N 34 NR4 CAL HAL SING N N 35 NR4 CAL HALA SING N N 36 NR4 CAM HAM SING N N 37 NR4 CAM HAMA SING N N 38 NR4 CAN HAN SING N N 39 NR4 CAN HANA SING N N 40 NR4 CAO HAO SING N N 41 NR4 CAO HAOA SING N N 42 NR4 CAQ HAQ SING N N 43 NR4 CAR HAR SING N N 44 NR4 CAS HAS SING N N 45 NR4 CAT HAT SING N N 46 NR4 CAU HAU SING N N 47 NR4 CAV HAV SING N N 48 NR4 CAW HAW SING N N 49 NR4 CAX HAX SING N N 50 # 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 NR4 SMILES_CANONICAL CACTVS 3.352 "OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O[S]([O-])(=O)=O)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO" NR4 SMILES CACTVS 3.352 "OC[CH](O)[CH](O)[CH](O)[CH](O[S]([O-])(=O)=O)[CH](O)C[S+]1C[CH](O)[CH](O)[CH]1CO" NR4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1[C@H]([C@@H]([C@H]([S@@+]1C[C@H]([C@H]([C@@H]([C@H]([C@@H](CO)O)O)O)OS(=O)(=O)[O-])O)CO)O)O" NR4 SMILES "OpenEye OEToolkits" 1.7.0 "C1C(C(C([S+]1CC(C(C(C(C(CO)O)O)O)OS(=O)(=O)[O-])O)CO)O)O" NR4 InChI InChI 1.03 "InChI=1S/C12H24O12S2/c13-1-5(15)10(19)11(20)12(24-26(21,22)23)7(17)4-25-3-6(16)9(18)8(25)2-14/h5-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-,25+/m1/s1" NR4 InChIKey InChI 1.03 OMKXVFDVAGCPBS-WJKNVNJGSA-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 NR4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(2S,3S,4R,5S,6R)-1-[(1S,2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxy-heptan-3-yl] sulfate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NR4 "Create component" 2010-01-07 RCSB NR4 "Modify descriptor" 2011-06-04 RCSB #