data_4XR # _chem_comp.id 4XR _chem_comp.name "(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H12 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-18 _chem_comp.pdbx_modified_date 2016-01-29 _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 144.172 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4XR _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 5C4L _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 4XR O11 O1 O 0 1 N N N 27.885 6.969 79.911 -1.778 1.920 -0.130 O11 4XR 1 4XR C11 C1 C 0 1 N N S 26.559 6.391 80.217 -0.971 0.813 -0.539 C11 4XR 2 4XR O51 O2 O 0 1 N N N 25.543 6.829 79.239 0.245 0.798 0.214 O51 4XR 3 4XR C21 C2 C 0 1 N N R 26.642 4.823 80.392 -1.719 -0.500 -0.270 C21 4XR 4 4XR N21 N1 N 0 1 N N N 28.038 4.313 80.265 -1.962 -0.647 1.171 N21 4XR 5 4XR C31 C3 C 0 1 N N N 25.687 4.086 79.464 -0.847 -1.657 -0.769 C31 4XR 6 4XR C41 C4 C 0 1 N N N 24.472 4.751 79.663 0.564 -1.466 -0.284 C41 4XR 7 4XR C51 C5 C 0 1 N N N 24.426 6.141 79.519 1.007 -0.316 0.151 C51 4XR 8 4XR C61 C6 C 0 1 N N N 23.311 6.904 79.688 2.441 -0.228 0.605 C61 4XR 9 4XR N61 N2 N 0 1 N N N 22.293 6.397 78.764 3.183 0.673 -0.286 N61 4XR 10 4XR H1 H1 H 0 1 N N N 28.517 6.671 80.555 -1.364 2.782 -0.272 H1 4XR 11 4XR H2 H2 H 0 1 N N N 26.254 6.787 81.197 -0.746 0.897 -1.602 H2 4XR 12 4XR H3 H3 H 0 1 N N N 26.312 4.612 81.420 -2.669 -0.498 -0.805 H3 4XR 13 4XR H4 H4 H 0 1 N N N 28.636 4.818 80.887 -2.518 0.118 1.524 H4 4XR 14 4XR H5 H5 H 0 1 N N N 28.060 3.341 80.498 -2.396 -1.534 1.376 H5 4XR 15 4XR H7 H7 H 0 1 N N N 25.606 3.025 79.743 -1.239 -2.599 -0.386 H7 4XR 16 4XR H8 H8 H 0 1 N N N 26.014 4.166 78.417 -0.857 -1.676 -1.859 H8 4XR 17 4XR H9 H9 H 0 1 N N N 23.582 4.198 79.924 1.236 -2.311 -0.296 H9 4XR 18 4XR H10 H10 H 0 1 N N N 23.536 7.956 79.460 2.476 0.159 1.624 H10 4XR 19 4XR H11 H11 H 0 1 N N N 22.953 6.823 80.725 2.893 -1.219 0.578 H11 4XR 20 4XR H12 H12 H 0 1 N N N 21.456 6.936 78.861 2.746 1.582 -0.328 H12 4XR 21 4XR H13 H13 H 0 1 N N N 22.629 6.470 77.825 4.148 0.749 -0.002 H13 4XR 22 # 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 4XR N61 C61 SING N N 1 4XR O51 C51 SING N N 2 4XR O51 C11 SING N N 3 4XR C31 C41 SING N N 4 4XR C31 C21 SING N N 5 4XR C51 C41 DOUB N N 6 4XR C51 C61 SING N N 7 4XR O11 C11 SING N N 8 4XR C11 C21 SING N N 9 4XR N21 C21 SING N N 10 4XR O11 H1 SING N N 11 4XR C11 H2 SING N N 12 4XR C21 H3 SING N N 13 4XR N21 H4 SING N N 14 4XR N21 H5 SING N N 15 4XR C31 H7 SING N N 16 4XR C31 H8 SING N N 17 4XR C41 H9 SING N N 18 4XR C61 H10 SING N N 19 4XR C61 H11 SING N N 20 4XR N61 H12 SING N N 21 4XR N61 H13 SING N N 22 # 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 4XR SMILES ACDLabs 12.01 "OC1C(N)CC=C(O1)CN" 4XR InChI InChI 1.03 "InChI=1S/C6H12N2O2/c7-3-4-1-2-5(8)6(9)10-4/h1,5-6,9H,2-3,7-8H2/t5-,6+/m1/s1" 4XR InChIKey InChI 1.03 GBOGEEQLPKNDRP-RITPCOANSA-N 4XR SMILES_CANONICAL CACTVS 3.385 "NCC1=CC[C@@H](N)[C@@H](O)O1" 4XR SMILES CACTVS 3.385 "NCC1=CC[CH](N)[CH](O)O1" 4XR SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1C=C(O[C@@H]([C@@H]1N)O)CN" 4XR SMILES "OpenEye OEToolkits" 1.9.2 "C1C=C(OC(C1N)O)CN" # 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 4XR "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-ol" 4XR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S,3R)-6-(aminomethyl)-3-azanyl-3,4-dihydro-2H-pyran-2-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4XR "Create component" 2015-06-18 EBI 4XR "Initial release" 2016-02-03 RCSB #