data_ZXD # _chem_comp.id ZXD _chem_comp.name "(2S,3R,4S,5R)-2-(1-methylethyl)piperidine-3,4,5-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H17 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-24 _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 175.225 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZXD _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 2ZXD _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 ZXD CAA CAA C 0 1 N N N 1.489 29.401 26.932 -2.977 -1.203 0.680 CAA ZXD 1 ZXD CAH CAH C 0 1 N N N 1.230 28.901 25.507 -2.392 -0.056 -0.147 CAH ZXD 2 ZXD CAB CAB C 0 1 N N N 2.307 27.878 25.135 -3.264 1.190 0.021 CAB ZXD 3 ZXD CAL CAL C 0 1 N N S -0.172 28.287 25.420 -0.972 0.247 0.335 CAL ZXD 4 ZXD NAG NAG N 0 1 N N N -0.224 27.011 26.154 -0.449 1.413 -0.389 NAG ZXD 5 ZXD CAF CAF C 0 1 N N N -1.600 26.488 26.195 0.900 1.764 0.074 CAF ZXD 6 ZXD CAI CAI C 0 1 N N R -2.066 26.214 24.759 1.854 0.599 -0.198 CAI ZXD 7 ZXD OAC OAC O 0 1 N N N -3.382 25.655 24.752 3.162 0.933 0.271 OAC ZXD 8 ZXD CAJ CAJ C 0 1 N N S -2.057 27.525 23.969 1.350 -0.648 0.535 CAJ ZXD 9 ZXD OAD OAD O 0 1 N N N -2.491 27.289 22.629 2.206 -1.754 0.239 OAD ZXD 10 ZXD CAK CAK C 0 1 N N R -0.634 28.086 23.973 -0.074 -0.963 0.070 CAK ZXD 11 ZXD OAE OAE O 0 1 N N N 0.234 27.155 23.324 -0.066 -1.255 -1.329 OAE ZXD 12 ZXD HAA HAA H 0 1 N N N 1.551 28.542 27.617 -3.003 -0.916 1.732 HAA ZXD 13 ZXD HAAA HAAA H 0 0 N N N 2.436 29.960 26.958 -3.988 -1.419 0.338 HAAA ZXD 14 ZXD HAAB HAAB H 0 0 N N N 0.666 30.060 27.244 -2.355 -2.090 0.561 HAAB ZXD 15 ZXD HAH HAH H 0 1 N N N 1.278 29.739 24.796 -2.366 -0.343 -1.198 HAH ZXD 16 ZXD HAB HAB H 0 1 N N N 2.227 27.633 24.066 -3.358 1.428 1.080 HAB ZXD 17 ZXD HABA HABA H 0 0 N N N 3.301 28.302 25.340 -2.803 2.029 -0.501 HABA ZXD 18 ZXD HABB HABB H 0 0 N N N 2.167 26.965 25.732 -4.252 1.000 -0.398 HABB ZXD 19 ZXD HAL HAL H 0 1 N N N -0.865 29.003 25.887 -0.988 0.461 1.404 HAL ZXD 20 ZXD HNAG HNAG H 0 0 N N N 0.364 26.346 25.694 -0.459 1.255 -1.385 HNAG ZXD 21 ZXD HAF HAF H 0 1 N N N -1.625 25.555 26.778 1.248 2.650 -0.458 HAF ZXD 22 ZXD HAFA HAFA H 0 0 N N N -2.266 27.223 26.670 0.875 1.970 1.144 HAFA ZXD 23 ZXD HAI HAI H 0 1 N N N -1.380 25.491 24.293 1.891 0.402 -1.269 HAI ZXD 24 ZXD HOAC HOAC H 0 0 N N N -3.679 25.531 25.646 3.542 1.716 -0.149 HOAC ZXD 25 ZXD HAJ HAJ H 0 1 N N N -2.743 28.249 24.433 1.352 -0.464 1.609 HAJ ZXD 26 ZXD HOAD HOAD H 0 0 N N N -3.439 27.237 22.607 3.126 -1.621 0.502 HOAD ZXD 27 ZXD HAK HAK H 0 1 N N N -0.611 29.050 23.443 -0.454 -1.825 0.620 HAK ZXD 28 ZXD HOAE HOAE H 0 0 N N N 0.427 27.460 22.445 0.484 -2.013 -1.569 HOAE ZXD 29 # 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 ZXD CAA CAH SING N N 1 ZXD CAH CAB SING N N 2 ZXD CAH CAL SING N N 3 ZXD CAL NAG SING N N 4 ZXD CAL CAK SING N N 5 ZXD NAG CAF SING N N 6 ZXD CAF CAI SING N N 7 ZXD CAI OAC SING N N 8 ZXD CAI CAJ SING N N 9 ZXD CAJ OAD SING N N 10 ZXD CAJ CAK SING N N 11 ZXD CAK OAE SING N N 12 ZXD CAA HAA SING N N 13 ZXD CAA HAAA SING N N 14 ZXD CAA HAAB SING N N 15 ZXD CAH HAH SING N N 16 ZXD CAB HAB SING N N 17 ZXD CAB HABA SING N N 18 ZXD CAB HABB SING N N 19 ZXD CAL HAL SING N N 20 ZXD NAG HNAG SING N N 21 ZXD CAF HAF SING N N 22 ZXD CAF HAFA SING N N 23 ZXD CAI HAI SING N N 24 ZXD OAC HOAC SING N N 25 ZXD CAJ HAJ SING N N 26 ZXD OAD HOAD SING N N 27 ZXD CAK HAK SING N N 28 ZXD OAE HOAE SING N N 29 # 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 ZXD SMILES ACDLabs 10.04 "OC1C(NCC(O)C1O)C(C)C" ZXD SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@@H]1NC[C@@H](O)[C@H](O)[C@@H]1O" ZXD SMILES CACTVS 3.341 "CC(C)[CH]1NC[CH](O)[CH](O)[CH]1O" ZXD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@H]1[C@H]([C@H]([C@@H](CN1)O)O)O" ZXD SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C1C(C(C(CN1)O)O)O" ZXD InChI InChI 1.03 "InChI=1S/C8H17NO3/c1-4(2)6-8(12)7(11)5(10)3-9-6/h4-12H,3H2,1-2H3/t5-,6+,7+,8-/m1/s1" ZXD InChIKey InChI 1.03 WNBLNSHOIGFFFW-VGRMVHKJSA-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 ZXD "SYSTEMATIC NAME" ACDLabs 10.04 "(2S,3R,4S,5R)-2-(1-methylethyl)piperidine-3,4,5-triol" ZXD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R,4S,5R)-2-propan-2-ylpiperidine-3,4,5-triol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZXD "Create component" 2008-12-24 PDBJ ZXD "Modify descriptor" 2011-06-04 RCSB #