data_LG9 # _chem_comp.id LG9 _chem_comp.name "(1R,2R,3R,6R,7R,7AR)-3,7-BIS(HYDROXYMETHYL)HEXAHYDRO-1H-PYRROLIZINE-1,2,6-TRIOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H17 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "CASUARINE ANALOGUE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-11-17 _chem_comp.pdbx_modified_date 2021-03-01 _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 219.235 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LG9 _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 2WYN _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 LG9 O4 O4 O 0 1 N N N -21.881 -75.089 91.269 3.925 -0.720 0.821 O4 LG9 1 LG9 C9 C9 C 0 1 N N N -21.473 -74.831 92.637 2.565 -0.658 1.257 C9 LG9 2 LG9 C1 C1 C 0 1 N N R -21.593 -73.337 93.025 1.664 -0.311 0.070 C1 LG9 3 LG9 C5 C5 C 0 1 N N R -22.985 -73.004 93.596 0.186 -0.361 0.490 C5 LG9 4 LG9 C4 C4 C 0 1 N N R -23.437 -71.580 93.268 -0.587 -1.283 -0.483 C4 LG9 5 LG9 O1 O1 O 0 1 N N N -24.302 -71.548 92.115 -0.585 -2.634 -0.019 O1 LG9 6 LG9 C6 C6 C 0 1 N N R -24.091 -71.060 94.555 -2.014 -0.677 -0.422 C6 LG9 7 LG9 O2 O2 O 0 1 N N N -24.160 -69.632 94.572 -2.731 -0.952 -1.627 O2 LG9 8 LG9 C7 C7 C 0 1 N N R -23.116 -71.511 95.640 -1.744 0.836 -0.282 C7 LG9 9 LG9 C8 C8 C 0 1 N N N -23.660 -71.793 97.056 -2.763 1.459 0.675 C8 LG9 10 LG9 O3 O3 O 0 1 N N N -24.897 -72.502 97.012 -2.759 0.741 1.910 O3 LG9 11 LG9 N4 N4 N 0 1 N N N -22.612 -72.698 94.964 -0.383 0.991 0.265 N4 LG9 12 LG9 C3 C3 C 0 1 N N N -21.466 -73.438 95.444 0.487 1.637 -0.750 C3 LG9 13 LG9 C2 C2 C 0 1 N N R -20.606 -73.131 94.176 1.908 1.148 -0.380 C2 LG9 14 LG9 OXT OXT O 0 1 N Y N -20.209 -71.750 94.229 2.770 1.189 -1.518 OXT LG9 15 LG9 H4 H4 H 0 1 N N N -22.828 -75.145 91.226 4.554 -0.936 1.523 H4 LG9 16 LG9 H91C H91C H 0 0 N N N -22.118 -75.417 93.308 2.271 -1.624 1.666 H91C LG9 17 LG9 H92C H92C H 0 0 N N N -20.415 -75.116 92.729 2.465 0.108 2.026 H92C LG9 18 LG9 H1 H1 H 0 1 N N N -21.409 -72.712 92.138 1.847 -0.998 -0.756 H1 LG9 19 LG9 H5 H5 H 0 1 N N N -23.708 -73.777 93.297 0.076 -0.689 1.523 H5 LG9 20 LG9 H2 H2 H 0 1 N N N -19.702 -73.750 94.081 2.319 1.740 0.438 H2 LG9 21 LG9 HA HA H 0 1 N N N -22.600 -70.927 92.978 -0.178 -1.217 -1.491 HA LG9 22 LG9 HB HB H 0 1 N N N -25.209 -71.541 92.399 -1.058 -3.249 -0.596 HB LG9 23 LG9 H6 H6 H 0 1 N N N -25.121 -71.429 94.673 -2.557 -1.056 0.443 H6 LG9 24 LG9 HC HC H 0 1 N N N -24.175 -69.326 95.471 -2.861 -1.894 -1.801 HC LG9 25 LG9 H7 H7 H 0 1 N N N -22.398 -70.729 95.926 -1.810 1.316 -1.258 H7 LG9 26 LG9 H81C H81C H 0 0 N N N -22.924 -72.400 97.604 -2.498 2.500 0.859 H81C LG9 27 LG9 H82C H82C H 0 0 N N N -23.832 -70.829 97.558 -3.757 1.410 0.229 H82C LG9 28 LG9 H3 H3 H 0 1 N N N -25.204 -72.660 97.897 -3.382 1.082 2.565 H3 LG9 29 LG9 H31C H31C H 0 0 N N N -21.042 -73.078 96.393 0.216 1.305 -1.753 H31C LG9 30 LG9 H32C H32C H 0 0 N N N -21.611 -74.490 95.729 0.423 2.723 -0.675 H32C LG9 31 LG9 HXT HXT H 0 1 N N N -20.121 -71.480 95.136 2.954 2.082 -1.840 HXT LG9 32 # # 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 LG9 O4 C9 SING N N 1 LG9 C9 C1 SING N N 2 LG9 C1 C5 SING N N 3 LG9 C1 C2 SING N N 4 LG9 C5 C4 SING N N 5 LG9 C5 N4 SING N N 6 LG9 C4 O1 SING N N 7 LG9 C4 C6 SING N N 8 LG9 C6 O2 SING N N 9 LG9 C6 C7 SING N N 10 LG9 C7 C8 SING N N 11 LG9 C7 N4 SING N N 12 LG9 C8 O3 SING N N 13 LG9 N4 C3 SING N N 14 LG9 C3 C2 SING N N 15 LG9 C2 OXT SING N N 16 LG9 O4 H4 SING N N 17 LG9 C9 H91C SING N N 18 LG9 C9 H92C SING N N 19 LG9 C1 H1 SING N N 20 LG9 C5 H5 SING N N 21 LG9 C2 H2 SING N N 22 LG9 C4 HA SING N N 23 LG9 O1 HB SING N N 24 LG9 C6 H6 SING N N 25 LG9 O2 HC SING N N 26 LG9 C7 H7 SING N N 27 LG9 C8 H81C SING N N 28 LG9 C8 H82C SING N N 29 LG9 O3 H3 SING N N 30 LG9 C3 H31C SING N N 31 LG9 C3 H32C SING N N 32 LG9 OXT HXT SING N N 33 # # 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 LG9 SMILES ACDLabs 10.04 "OC2C(C1N(C(C(O)C1O)CO)C2)CO" LG9 SMILES_CANONICAL CACTVS 3.352 "OC[C@@H]1[C@@H](O)CN2[C@H](CO)[C@@H](O)[C@H](O)[C@@H]12" LG9 SMILES CACTVS 3.352 "OC[CH]1[CH](O)CN2[CH](CO)[CH](O)[CH](O)[CH]12" LG9 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C1[C@@H]([C@H]([C@H]2[N@@]1[C@@H]([C@H]([C@@H]2O)O)CO)CO)O" LG9 SMILES "OpenEye OEToolkits" 1.6.1 "C1C(C(C2N1C(C(C2O)O)CO)CO)O" LG9 InChI InChI 1.03 "InChI=1S/C9H17NO5/c11-2-4-6(13)1-10-5(3-12)8(14)9(15)7(4)10/h4-9,11-15H,1-3H2/t4-,5-,6+,7-,8-,9-/m1/s1" LG9 InChIKey InChI 1.03 WQQQECZSNNTNJJ-FJYMVOSHSA-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 LG9 "SYSTEMATIC NAME" ACDLabs 10.04 "(1R,2R,3R,6R,7R,7aR)-3,7-bis(hydroxymethyl)hexahydro-1H-pyrrolizine-1,2,6-triol" LG9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(1R,2R,3R,4R,6R,7R,8R)-3,7-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-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 LG9 "Create component" 2009-11-17 EBI LG9 "Modify descriptor" 2011-06-04 RCSB LG9 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LG9 _pdbx_chem_comp_synonyms.name "CASUARINE ANALOGUE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##