data_X05 # _chem_comp.id X05 _chem_comp.name AMINO-CASTANOSPERMINE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H16 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(1S,6S,7R,8R,8AR)-6-AMINOOCTAHYDROINDOLIZINE-1,7,8-TRIOL" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-12-05 _chem_comp.pdbx_modified_date 2021-03-13 _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 188.224 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X05 _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 2X05 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 X05 OAD OAD O 0 1 N N N 5.237 38.897 116.944 0.101 2.365 0.617 OAD X05 1 X05 CAK CAK C 0 1 N N R 6.041 40.091 116.786 0.249 1.101 -0.034 CAK X05 2 X05 CAL CAL C 0 1 N N R 6.284 40.711 118.164 -0.760 0.109 0.529 CAL X05 3 X05 CAI CAI C 0 1 N N S 7.096 39.793 119.063 -2.220 0.500 0.280 CAI X05 4 X05 OAB OAB O 0 1 N N N 8.185 39.247 118.310 -2.326 1.330 -0.878 OAB X05 5 X05 CAE CAE C 0 1 N N N 7.662 40.782 120.076 -2.941 -0.852 0.046 CAE X05 6 X05 CAF CAF C 0 1 N N N 7.577 42.151 119.390 -1.817 -1.921 0.115 CAF X05 7 X05 NAM NAM N 0 1 N N N 7.227 41.826 117.995 -0.602 -1.164 -0.222 NAM X05 8 X05 CAG CAG C 0 1 N N N 6.716 42.973 117.197 0.669 -1.781 0.136 CAG X05 9 X05 CAH CAH C 0 1 N N S 6.212 42.501 115.823 1.794 -0.862 -0.363 CAH X05 10 X05 NAA NAA N 0 1 N N N 5.390 43.567 115.228 3.091 -1.428 0.031 NAA X05 11 X05 CAJ CAJ C 0 1 N N R 5.395 41.159 115.872 1.653 0.538 0.234 CAJ X05 12 X05 OAC OAC O 0 1 N N N 5.181 40.610 114.544 2.628 1.401 -0.354 OAC X05 13 X05 HAD HAD H 0 1 N N N 5.061 38.518 116.091 0.716 3.043 0.303 HAD X05 14 X05 HAK HAK H 0 1 N N N 6.979 39.779 116.304 0.094 1.217 -1.107 HAK X05 15 X05 HAL HAL H 0 1 N N N 5.294 40.955 118.577 -0.585 -0.043 1.594 HAL X05 16 X05 HAJ HAJ H 0 1 N N N 4.421 41.423 116.309 1.821 0.488 1.310 HAJ X05 17 X05 HAI HAI H 0 1 N N N 6.524 38.959 119.496 -2.633 1.008 1.152 HAI X05 18 X05 HAB HAB H 0 1 N N N 7.917 39.126 117.407 -3.230 1.607 -1.082 HAB X05 19 X05 HAE1 HAE1 H 0 0 N N N 7.075 40.771 121.006 -3.680 -1.029 0.827 HAE1 X05 20 X05 HAE2 HAE2 H 0 0 N N N 8.694 40.530 120.362 -3.415 -0.864 -0.935 HAE2 X05 21 X05 HAF1 HAF1 H 0 0 N N N 6.811 42.787 119.858 -1.744 -2.336 1.120 HAF1 X05 22 X05 HAF2 HAF2 H 0 0 N N N 8.514 42.722 119.468 -1.993 -2.710 -0.615 HAF2 X05 23 X05 HAG1 HAG1 H 0 0 N N N 5.885 43.446 117.741 0.734 -1.890 1.218 HAG1 X05 24 X05 HAG2 HAG2 H 0 0 N N N 7.536 43.691 117.045 0.752 -2.758 -0.340 HAG2 X05 25 X05 HAH HAH H 0 1 N N N 7.099 42.291 115.208 1.747 -0.794 -1.450 HAH X05 26 X05 HAA1 HAA1 H 0 0 N N N 5.204 44.268 115.916 3.221 -2.346 -0.366 HAA1 X05 27 X05 HAA2 HAA2 H 0 0 N N N 5.881 43.977 114.459 3.848 -0.812 -0.227 HAA2 X05 28 X05 HAC HAC H 0 1 N N N 5.134 41.318 113.912 3.541 1.109 -0.226 HAC X05 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 X05 OAD CAK SING N N 1 X05 CAK CAL SING N N 2 X05 CAK CAJ SING N N 3 X05 CAL CAI SING N N 4 X05 CAL NAM SING N N 5 X05 CAI OAB SING N N 6 X05 CAI CAE SING N N 7 X05 CAE CAF SING N N 8 X05 CAF NAM SING N N 9 X05 NAM CAG SING N N 10 X05 CAG CAH SING N N 11 X05 CAH NAA SING N N 12 X05 CAH CAJ SING N N 13 X05 CAJ OAC SING N N 14 X05 OAD HAD SING N N 15 X05 CAK HAK SING N N 16 X05 CAL HAL SING N N 17 X05 CAJ HAJ SING N N 18 X05 CAI HAI SING N N 19 X05 OAB HAB SING N N 20 X05 CAE HAE1 SING N N 21 X05 CAE HAE2 SING N N 22 X05 CAF HAF1 SING N N 23 X05 CAF HAF2 SING N N 24 X05 CAG HAG1 SING N N 25 X05 CAG HAG2 SING N N 26 X05 CAH HAH SING N N 27 X05 NAA HAA1 SING N N 28 X05 NAA HAA2 SING N N 29 X05 OAC HAC SING N N 30 # # 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 X05 SMILES ACDLabs 10.04 "OC1CCN2C1C(O)C(O)C(N)C2" X05 SMILES_CANONICAL CACTVS 3.352 "N[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O" X05 SMILES CACTVS 3.352 "N[CH]1CN2CC[CH](O)[CH]2[CH](O)[CH]1O" X05 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C1C[N@@]2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)N" X05 SMILES "OpenEye OEToolkits" 1.6.1 "C1CN2CC(C(C(C2C1O)O)O)N" X05 InChI InChI 1.03 "InChI=1S/C8H16N2O3/c9-4-3-10-2-1-5(11)6(10)8(13)7(4)12/h4-8,11-13H,1-3,9H2/t4-,5-,6+,7+,8+/m0/s1" X05 InChIKey InChI 1.03 LKBIVYWSUHFIBP-TVNFTVLESA-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 X05 "SYSTEMATIC NAME" ACDLabs 10.04 "(1S,6S,7R,8R,8aR)-6-aminooctahydroindolizine-1,7,8-triol" X05 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(1S,4R,6S,7R,8R,8aR)-6-amino-1,2,3,5,6,7,8,8a-octahydroindolizine-1,7,8-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 X05 "Create component" 2009-12-05 EBI X05 "Modify descriptor" 2011-06-04 RCSB X05 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id X05 _pdbx_chem_comp_synonyms.name "(1S,6S,7R,8R,8AR)-6-AMINOOCTAHYDROINDOLIZINE-1,7,8-TRIOL" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##