data_X09 # _chem_comp.id X09 _chem_comp.name AMINO-AUSTRALINE _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 "(1R,2R,3R,7S,7AR)-3-(AMINOMETHYL)HEXAHYDRO-1H-PYRROLIZINE-1,2,7-TRIOL" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-12-07 _chem_comp.pdbx_modified_date 2020-06-17 _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 X09 _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 2X09 _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 X09 OAC OAC O 0 1 N N N 5.275 40.984 115.314 -1.037 2.295 1.176 OAC X09 1 X09 CAI CAI C 0 1 N N R 5.390 41.201 116.724 -0.778 1.450 0.053 CAI X09 2 X09 CAJ CAJ C 0 1 N N R 5.991 40.009 117.453 0.741 1.164 -0.079 CAJ X09 3 X09 OAD OAD O 0 1 N N N 5.092 38.904 117.441 1.387 2.173 -0.858 OAD X09 4 X09 CAL CAL C 0 1 N N R 6.059 40.645 118.847 0.741 -0.194 -0.821 CAL X09 5 X09 CAH CAH C 0 1 N N S 7.050 40.030 119.855 2.011 -0.974 -0.447 CAH X09 6 X09 OAB OAB O 0 1 N N N 8.098 39.230 119.240 2.861 -0.174 0.378 OAB X09 7 X09 CAF CAF C 0 1 N N N 7.591 41.307 120.519 1.511 -2.209 0.337 CAF X09 8 X09 CAG CAG C 0 1 N N N 7.721 42.307 119.350 0.128 -1.750 0.859 CAG X09 9 X09 NAM NAM N 0 1 N N N 6.500 42.046 118.572 -0.415 -0.935 -0.257 NAM X09 10 X09 CAK CAK C 0 1 N N R 6.522 42.161 117.098 -1.378 0.047 0.276 CAK X09 11 X09 CAE CAE C 0 1 N N N 6.205 43.589 116.733 -2.709 -0.073 -0.468 CAE X09 12 X09 NAA NAA N 0 1 N N N 5.417 43.679 115.509 -3.197 -1.456 -0.379 NAA X09 13 X09 HAC HAC H 0 1 N N N 5.250 41.821 114.865 -0.617 3.164 1.119 HAC X09 14 X09 HAI HAI H 0 1 N N N 4.363 41.501 116.979 -1.166 1.897 -0.862 HAI X09 15 X09 HAJ HAJ H 0 1 N N N 6.931 39.604 117.050 1.208 1.072 0.902 HAJ X09 16 X09 HAK HAK H 0 1 N N N 7.471 41.923 116.596 -1.531 -0.125 1.342 HAK X09 17 X09 HAD HAD H 0 1 N N N 4.892 38.668 116.543 1.329 3.060 -0.478 HAD X09 18 X09 HAL HAL H 0 1 N N N 5.079 40.509 119.328 0.658 -0.060 -1.900 HAL X09 19 X09 HAH HAH H 0 1 N N N 6.592 39.305 120.543 2.543 -1.286 -1.346 HAH X09 20 X09 HAB HAB H 0 1 N N N 7.873 39.056 118.334 3.678 -0.615 0.645 HAB X09 21 X09 HAF1 HAF1 H 0 0 N N N 6.902 41.680 121.291 1.408 -3.070 -0.323 HAF1 X09 22 X09 HAF2 HAF2 H 0 0 N N N 8.546 41.140 121.039 2.181 -2.436 1.167 HAF2 X09 23 X09 HAG1 HAG1 H 0 0 N N N 7.767 43.348 119.704 -0.513 -2.610 1.052 HAG1 X09 24 X09 HAG2 HAG2 H 0 0 N N N 8.645 42.179 118.767 0.239 -1.144 1.758 HAG2 X09 25 X09 HAE1 HAE1 H 0 0 N N N 5.631 44.042 117.555 -3.440 0.600 -0.019 HAE1 X09 26 X09 HAE2 HAE2 H 0 0 N N N 7.155 44.117 116.566 -2.566 0.194 -1.515 HAE2 X09 27 X09 HAA1 HAA1 H 0 0 N N N 4.444 43.700 115.739 -3.278 -1.750 0.583 HAA1 X09 28 X09 HAA2 HAA2 H 0 0 N N N 5.661 44.515 115.017 -4.076 -1.561 -0.863 HAA2 X09 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 X09 OAC CAI SING N N 1 X09 CAI CAJ SING N N 2 X09 CAI CAK SING N N 3 X09 CAJ OAD SING N N 4 X09 CAJ CAL SING N N 5 X09 CAL CAH SING N N 6 X09 CAL NAM SING N N 7 X09 CAH OAB SING N N 8 X09 CAH CAF SING N N 9 X09 CAF CAG SING N N 10 X09 CAG NAM SING N N 11 X09 NAM CAK SING N N 12 X09 CAK CAE SING N N 13 X09 CAE NAA SING N N 14 X09 OAC HAC SING N N 15 X09 CAI HAI SING N N 16 X09 CAJ HAJ SING N N 17 X09 CAK HAK SING N N 18 X09 OAD HAD SING N N 19 X09 CAL HAL SING N N 20 X09 CAH HAH SING N N 21 X09 OAB HAB SING N N 22 X09 CAF HAF1 SING N N 23 X09 CAF HAF2 SING N N 24 X09 CAG HAG1 SING N N 25 X09 CAG HAG2 SING N N 26 X09 CAE HAE1 SING N N 27 X09 CAE HAE2 SING N N 28 X09 NAA HAA1 SING N N 29 X09 NAA HAA2 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 X09 SMILES ACDLabs 10.04 "OC2C1N(C(C(O)C1O)CN)CC2" X09 SMILES_CANONICAL CACTVS 3.352 "NC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CCN12" X09 SMILES CACTVS 3.352 "NC[CH]1[CH](O)[CH](O)[CH]2[CH](O)CCN12" X09 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C1C[N@]2[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)CN" X09 SMILES "OpenEye OEToolkits" 1.6.1 "C1CN2C(C(C(C2C1O)O)O)CN" X09 InChI InChI 1.03 "InChI=1S/C8H16N2O3/c9-3-4-7(12)8(13)6-5(11)1-2-10(4)6/h4-8,11-13H,1-3,9H2/t4-,5+,6-,7-,8-/m1/s1" X09 InChIKey InChI 1.03 RTYGUSZVNGAYPW-OZRXBMAMSA-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 X09 "SYSTEMATIC NAME" ACDLabs 10.04 "(1R,2R,3R,7S,7aR)-3-(aminomethyl)hexahydro-1H-pyrrolizine-1,2,7-triol" X09 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(1R,2R,3R,4S,7S,8R)-3-(aminomethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-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 X09 "Create component" 2009-12-07 EBI X09 "Modify descriptor" 2011-06-04 RCSB X09 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id X09 _pdbx_chem_comp_synonyms.name "(1R,2R,3R,7S,7AR)-3-(AMINOMETHYL)HEXAHYDRO-1H-PYRROLIZINE-1,2,7-TRIOL" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##