data_O1B # _chem_comp.id O1B _chem_comp.name "(2R,3R,4S)-5-((2-aminoethyl)amino)-2,3,4-trihydroxy-5-oxopentyl dihydrogen phosphate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H17 N2 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-20 _chem_comp.pdbx_modified_date 2020-07-24 _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 288.192 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O1B _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 6XUH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 O1B O3 O1 O 0 1 N N N 39.659 -30.480 2.431 -0.740 0.906 1.844 O3 O1B 1 O1B C4 C1 C 0 1 N N R 40.013 -31.144 0.223 0.700 0.317 -0.005 C4 O1B 2 O1B C5 C2 C 0 1 N N R 40.646 -30.443 1.415 -0.693 0.782 0.421 C5 O1B 3 O1B O4 O2 O 0 1 N N N 39.924 -28.178 1.152 -3.045 0.248 0.259 O4 O1B 4 O1B C6 C3 C 0 1 N N N 41.073 -29.034 1.093 -1.735 -0.242 -0.036 C6 O1B 5 O1B N1 N1 N 0 1 N N N 39.164 -34.233 -0.992 3.679 -0.194 0.352 N1 O1B 6 O1B O5 O3 O 0 1 N N N 38.812 -26.351 -0.056 -4.530 -0.718 -1.684 O5 O1B 7 O1B O6 O4 O 0 1 N N N 41.010 -27.349 -0.943 -4.312 -1.919 0.525 O6 O1B 8 O1B O7 O5 O 0 1 N N N 40.859 -25.860 1.157 -5.663 0.213 0.499 O7 O1B 9 O1B P P1 P 0 1 N N N 40.193 -26.834 0.337 -4.386 -0.574 -0.087 P O1B 10 O1B O2 O6 O 0 1 N N N 40.991 -31.320 -0.786 0.747 0.192 -1.428 O2 O1B 11 O1B C3 C4 C 0 1 N N S 39.599 -32.536 0.694 1.742 1.340 0.452 C3 O1B 12 O1B O1 O7 O 0 1 N N N 40.747 -33.329 0.924 1.393 2.631 -0.052 O1 O1B 13 O1B C2 C5 C 0 1 N N N 38.798 -33.056 -0.482 3.098 0.945 -0.073 C2 O1B 14 O1B O O8 O 0 1 N N N 37.888 -32.366 -0.939 3.667 1.653 -0.877 O O1B 15 O1B C1 C6 C 0 1 N N N 39.199 -34.477 -2.424 4.998 -0.578 -0.159 C1 O1B 16 O1B C C7 C 0 1 N N N 37.867 -34.107 -3.135 5.425 -1.902 0.478 C O1B 17 O1B N N2 N 0 1 N N N 38.048 -34.386 -4.521 6.747 -2.287 -0.033 N O1B 18 O1B H1 H1 H 0 1 N N N 39.992 -30.055 3.212 -0.557 0.083 2.317 H1 O1B 19 O1B H2 H2 H 0 1 N N N 39.139 -30.582 -0.138 0.916 -0.650 0.452 H2 O1B 20 O1B H3 H3 H 0 1 N N N 41.530 -31.017 1.729 -0.909 1.748 -0.035 H3 O1B 21 O1B H4 H4 H 0 1 N N N 41.507 -29.001 0.083 -1.640 -0.402 -1.110 H4 O1B 22 O1B H5 H5 H 0 1 N N N 41.822 -28.698 1.825 -1.573 -1.184 0.488 H5 O1B 23 O1B H6 H6 H 0 1 N N N 39.423 -34.971 -0.369 3.224 -0.761 0.994 H6 O1B 24 O1B H7 H7 H 0 1 N N N 38.697 -26.448 -0.994 -4.584 0.126 -2.152 H7 O1B 25 O1B H8 H8 H 0 1 N N N 41.715 -25.670 0.792 -6.507 -0.226 0.327 H8 O1B 26 O1B H9 H9 H 0 1 N N N 41.274 -30.471 -1.105 0.564 1.016 -1.901 H9 O1B 27 O1B H10 H10 H 0 1 N N N 38.964 -32.462 1.589 1.768 1.370 1.541 H10 O1B 28 O1B H11 H11 H 0 1 N N N 41.229 -32.981 1.665 1.351 2.679 -1.017 H11 O1B 29 O1B H12 H12 H 0 1 N N N 39.402 -35.545 -2.593 4.949 -0.695 -1.241 H12 O1B 30 O1B H13 H13 H 0 1 N N N 40.009 -33.876 -2.862 5.723 0.196 0.091 H13 O1B 31 O1B H14 H14 H 0 1 N N N 37.644 -33.040 -2.990 5.474 -1.786 1.561 H14 O1B 32 O1B H15 H15 H 0 1 N N N 37.042 -34.712 -2.732 4.700 -2.676 0.228 H15 O1B 33 O1B H16 H16 H 0 1 N N N 37.210 -34.161 -5.019 7.052 -3.159 0.372 H16 O1B 34 O1B H17 H17 H 0 1 N N N 38.804 -33.836 -4.876 6.744 -2.339 -1.041 H17 O1B 35 # # 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 O1B N C SING N N 1 O1B C C1 SING N N 2 O1B C1 N1 SING N N 3 O1B N1 C2 SING N N 4 O1B O6 P DOUB N N 5 O1B O C2 DOUB N N 6 O1B O2 C4 SING N N 7 O1B C2 C3 SING N N 8 O1B O5 P SING N N 9 O1B C4 C3 SING N N 10 O1B C4 C5 SING N N 11 O1B P O4 SING N N 12 O1B P O7 SING N N 13 O1B C3 O1 SING N N 14 O1B C6 O4 SING N N 15 O1B C6 C5 SING N N 16 O1B C5 O3 SING N N 17 O1B O3 H1 SING N N 18 O1B C4 H2 SING N N 19 O1B C5 H3 SING N N 20 O1B C6 H4 SING N N 21 O1B C6 H5 SING N N 22 O1B N1 H6 SING N N 23 O1B O5 H7 SING N N 24 O1B O7 H8 SING N N 25 O1B O2 H9 SING N N 26 O1B C3 H10 SING N N 27 O1B O1 H11 SING N N 28 O1B C1 H12 SING N N 29 O1B C1 H13 SING N N 30 O1B C H14 SING N N 31 O1B C H15 SING N N 32 O1B N H16 SING N N 33 O1B N H17 SING N N 34 # # 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 O1B InChI InChI 1.03 "InChI=1S/C7H17N2O8P/c8-1-2-9-7(13)6(12)5(11)4(10)3-17-18(14,15)16/h4-6,10-12H,1-3,8H2,(H,9,13)(H2,14,15,16)/t4-,5-,6+/m1/s1" O1B InChIKey InChI 1.03 FUFPHFARIIPLRI-PBXRRBTRSA-N O1B SMILES_CANONICAL CACTVS 3.385 "NCCNC(=O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O" O1B SMILES CACTVS 3.385 "NCCNC(=O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O" O1B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(CNC(=O)[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)N" O1B SMILES "OpenEye OEToolkits" 2.0.7 "C(CNC(=O)C(C(C(COP(=O)(O)O)O)O)O)N" # _pdbx_chem_comp_identifier.comp_id O1B _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "[(2~{R},3~{R},4~{S})-5-(2-azanylethylamino)-2,3,4-tris(oxidanyl)-5-oxidanylidene-pentyl] dihydrogen phosphate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O1B "Create component" 2020-01-20 PDBE O1B "Modify name" 2020-01-24 PDBE O1B "Initial release" 2020-07-29 RCSB ##