data_ZWZ # _chem_comp.id ZWZ _chem_comp.name "(2R,3R,4R,5R,6S)-2-(aminomethyl)-6-methylpiperidine-3,4,5-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H16 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-22 _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 176.214 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZWZ _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 2ZWZ _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 ZWZ OAE OAE O 0 1 N N N -3.115 26.059 24.498 -0.623 2.489 0.197 OAE ZWZ 1 ZWZ CAK CAK C 0 1 N N R -1.752 26.487 24.509 -0.160 1.186 -0.161 CAK ZWZ 2 ZWZ CAJ CAJ C 0 1 N N R -1.567 27.675 23.563 1.180 0.912 0.528 CAJ ZWZ 3 ZWZ OAD OAD O 0 1 N N N -2.033 27.348 22.253 2.154 1.852 0.068 OAD ZWZ 4 ZWZ CAI CAI C 0 1 N N R -0.077 28.009 23.514 1.640 -0.508 0.187 CAI ZWZ 5 ZWZ OAC OAC O 0 1 N N N 0.593 26.879 22.942 1.845 -0.618 -1.223 OAC ZWZ 6 ZWZ CAH CAH C 0 1 N N S 0.428 28.303 24.931 0.566 -1.506 0.626 CAH ZWZ 7 ZWZ CAA CAA C 0 1 N N N 1.931 28.583 24.940 1.012 -2.925 0.270 CAA ZWZ 8 ZWZ NAG NAG N 0 1 N N N 0.147 27.182 25.846 -0.696 -1.203 -0.061 NAG ZWZ 9 ZWZ CAL CAL C 0 1 N N R -1.294 26.892 25.915 -1.181 0.139 0.288 CAL ZWZ 10 ZWZ CAF CAF C 0 1 N N N -1.522 25.760 26.920 -2.517 0.396 -0.413 CAF ZWZ 11 ZWZ NAB NAB N 0 1 N N N -1.540 26.282 28.296 -3.462 -0.677 -0.075 NAB ZWZ 12 ZWZ HOAE HOAE H 0 0 N N N -3.425 25.964 25.391 -0.022 3.203 -0.055 HOAE ZWZ 13 ZWZ HAK HAK H 0 1 N N N -1.139 25.637 24.175 -0.031 1.129 -1.242 HAK ZWZ 14 ZWZ HAJ HAJ H 0 1 N N N -2.146 28.537 23.926 1.061 1.008 1.607 HAJ ZWZ 15 ZWZ HOAD HOAD H 0 0 N N N -2.980 27.275 22.262 3.029 1.737 0.464 HOAD ZWZ 16 ZWZ HAI HAI H 0 1 N N N 0.118 28.903 22.903 2.573 -0.724 0.708 HAI ZWZ 17 ZWZ HOAC HOAC H 0 0 N N N 0.741 27.033 22.016 2.512 -0.011 -1.572 HOAC ZWZ 18 ZWZ HAH HAH H 0 1 N N N -0.110 29.197 25.277 0.420 -1.431 1.704 HAH ZWZ 19 ZWZ HAA HAA H 0 1 N N N 2.298 28.650 23.905 1.948 -3.151 0.780 HAA ZWZ 20 ZWZ HAAA HAAA H 0 0 N N N 2.124 29.533 25.460 0.247 -3.636 0.582 HAAA ZWZ 21 ZWZ HAAB HAAB H 0 0 N N N 2.453 27.767 25.462 1.159 -3.000 -0.808 HAAB ZWZ 22 ZWZ HNAG HNAG H 0 0 N N N 0.624 26.368 25.515 -0.597 -1.303 -1.060 HNAG ZWZ 23 ZWZ HAL HAL H 0 1 N N N -1.871 27.767 26.249 -1.319 0.206 1.367 HAL ZWZ 24 ZWZ HAF HAF H 0 1 N N N -2.487 25.278 26.706 -2.921 1.353 -0.084 HAF ZWZ 25 ZWZ HAFA HAFA H 0 0 N N N -0.701 25.033 26.827 -2.362 0.418 -1.492 HAFA ZWZ 26 ZWZ HNAB HNAB H 0 0 N N N -1.544 25.519 28.942 -3.573 -0.760 0.925 HNAB ZWZ 27 ZWZ HNAA HNAA H 0 0 N N N -0.728 26.844 28.450 -4.352 -0.530 -0.526 HNAA ZWZ 28 # 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 ZWZ OAE CAK SING N N 1 ZWZ CAK CAJ SING N N 2 ZWZ CAK CAL SING N N 3 ZWZ CAJ OAD SING N N 4 ZWZ CAJ CAI SING N N 5 ZWZ CAI OAC SING N N 6 ZWZ CAI CAH SING N N 7 ZWZ CAH CAA SING N N 8 ZWZ CAH NAG SING N N 9 ZWZ NAG CAL SING N N 10 ZWZ CAL CAF SING N N 11 ZWZ CAF NAB SING N N 12 ZWZ OAE HOAE SING N N 13 ZWZ CAK HAK SING N N 14 ZWZ CAJ HAJ SING N N 15 ZWZ OAD HOAD SING N N 16 ZWZ CAI HAI SING N N 17 ZWZ OAC HOAC SING N N 18 ZWZ CAH HAH SING N N 19 ZWZ CAA HAA SING N N 20 ZWZ CAA HAAA SING N N 21 ZWZ CAA HAAB SING N N 22 ZWZ NAG HNAG SING N N 23 ZWZ CAL HAL SING N N 24 ZWZ CAF HAF SING N N 25 ZWZ CAF HAFA SING N N 26 ZWZ NAB HNAB SING N N 27 ZWZ NAB HNAA SING N N 28 # 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 ZWZ SMILES ACDLabs 10.04 "OC1C(O)C(O)C(NC1CN)C" ZWZ SMILES_CANONICAL CACTVS 3.341 "C[C@@H]1N[C@H](CN)[C@@H](O)[C@H](O)[C@@H]1O" ZWZ SMILES CACTVS 3.341 "C[CH]1N[CH](CN)[CH](O)[CH](O)[CH]1O" ZWZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]1[C@H]([C@H]([C@@H]([C@H](N1)CN)O)O)O" ZWZ SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(C(C(C(N1)CN)O)O)O" ZWZ InChI InChI 1.03 "InChI=1S/C7H16N2O3/c1-3-5(10)7(12)6(11)4(2-8)9-3/h3-7,9-12H,2,8H2,1H3/t3-,4+,5+,6+,7+/m0/s1" ZWZ InChIKey InChI 1.03 AKIVXVRDQKFDJC-CQOGJGKDSA-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 ZWZ "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,3R,4R,5R,6S)-2-(aminomethyl)-6-methylpiperidine-3,4,5-triol" ZWZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4R,5R,6S)-2-(aminomethyl)-6-methyl-piperidine-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 ZWZ "Create component" 2008-12-22 PDBJ ZWZ "Modify descriptor" 2011-06-04 RCSB #