data_O0G # _chem_comp.id O0G _chem_comp.name "(2S)-2-[(5-chloro-3-fluoropyridin-2-yl)amino]propan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 Cl F N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-04 _chem_comp.pdbx_modified_date 2019-08-16 _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 204.629 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O0G _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 5QS8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 O0G N1 N1 N 0 1 Y N N -17.319 -29.832 0.527 0.258 1.064 0.185 N1 O0G 1 O0G C4 C1 C 0 1 Y N N -17.185 -30.209 -0.642 1.562 1.265 0.173 C4 O0G 2 O0G C5 C2 C 0 1 Y N N -16.589 -29.473 -1.560 2.441 0.208 0.039 C5 O0G 3 O0G C6 C3 C 0 1 Y N N -16.032 -28.412 -1.285 1.940 -1.082 -0.085 C6 O0G 4 O0G C7 C4 C 0 1 Y N N -16.079 -27.919 -0.038 0.567 -1.261 -0.070 C7 O0G 5 O0G N N2 N 0 1 N N N -17.035 -28.228 2.085 -1.641 -0.314 0.087 N O0G 6 O0G C C5 C 0 1 N N N -17.057 -30.157 3.216 -2.756 1.484 -1.140 C O0G 7 O0G O O1 O 0 1 N N N -19.214 -27.260 3.910 -4.527 -0.452 -0.083 O O0G 8 O0G C1 C6 C 0 1 N N S -17.878 -29.048 2.952 -2.516 0.852 0.233 C1 O0G 9 O0G C2 C7 C 0 1 N N N -18.299 -28.308 4.210 -3.854 0.414 0.833 C2 O0G 10 O0G C3 C8 C 0 1 Y N N -16.798 -28.648 0.915 -0.259 -0.149 0.069 C3 O0G 11 O0G F F1 F 0 1 N N N -15.551 -26.929 0.152 0.037 -2.498 -0.188 F O0G 12 O0G CL CL1 CL 0 0 N N N -16.819 -29.922 -3.094 4.155 0.488 0.025 CL O0G 13 O0G H1 H1 H 0 1 N N N -17.571 -31.178 -0.923 1.948 2.269 0.270 H1 O0G 14 O0G H2 H2 H 0 1 N N N -15.500 -27.872 -2.054 2.606 -1.926 -0.192 H2 O0G 15 O0G H3 H3 H 0 1 N N N -16.154 -28.118 2.545 -2.025 -1.201 0.002 H3 O0G 16 O0G H4 H4 H 0 1 N N N -17.590 -30.861 3.872 -1.804 1.796 -1.568 H4 O0G 17 O0G H5 H5 H 0 1 N N N -16.803 -30.658 2.270 -3.229 0.755 -1.798 H5 O0G 18 O0G H6 H6 H 0 1 N N N -16.135 -29.820 3.712 -3.408 2.352 -1.031 H6 O0G 19 O0G H7 H7 H 0 1 N N N -19.460 -26.815 4.712 -5.384 -0.769 0.233 H7 O0G 20 O0G H8 H8 H 0 1 N N N -18.780 -29.359 2.404 -2.044 1.581 0.891 H8 O0G 21 O0G H9 H9 H 0 1 N N N -18.780 -29.018 4.899 -4.471 1.291 1.024 H9 O0G 22 O0G H10 H10 H 0 1 N N N -17.407 -27.879 4.689 -3.676 -0.116 1.769 H10 O0G 23 # # 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 O0G CL C5 SING N N 1 O0G C5 C6 DOUB Y N 2 O0G C5 C4 SING Y N 3 O0G C6 C7 SING Y N 4 O0G C4 N1 DOUB Y N 5 O0G C7 F SING N N 6 O0G C7 C3 DOUB Y N 7 O0G N1 C3 SING Y N 8 O0G C3 N SING N N 9 O0G N C1 SING N N 10 O0G C1 C SING N N 11 O0G C1 C2 SING N N 12 O0G O C2 SING N N 13 O0G C4 H1 SING N N 14 O0G C6 H2 SING N N 15 O0G N H3 SING N N 16 O0G C H4 SING N N 17 O0G C H5 SING N N 18 O0G C H6 SING N N 19 O0G O H7 SING N N 20 O0G C1 H8 SING N N 21 O0G C2 H9 SING N N 22 O0G C2 H10 SING N N 23 # # 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 O0G SMILES ACDLabs 12.01 "n1c(c(cc(c1)Cl)F)NC(C)CO" O0G InChI InChI 1.03 "InChI=1S/C8H10ClFN2O/c1-5(4-13)12-8-7(10)2-6(9)3-11-8/h2-3,5,13H,4H2,1H3,(H,11,12)/t5-/m0/s1" O0G InChIKey InChI 1.03 FDEYPUQCROENJQ-YFKPBYRVSA-N O0G SMILES_CANONICAL CACTVS 3.385 "C[C@@H](CO)Nc1ncc(Cl)cc1F" O0G SMILES CACTVS 3.385 "C[CH](CO)Nc1ncc(Cl)cc1F" O0G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](CO)Nc1c(cc(cn1)Cl)F" O0G SMILES "OpenEye OEToolkits" 2.0.6 "CC(CO)Nc1c(cc(cn1)Cl)F" # # 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 O0G "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-[(5-chloro-3-fluoropyridin-2-yl)amino]propan-1-ol" O0G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[(5-chloranyl-3-fluoranyl-pyridin-2-yl)amino]propan-1-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 O0G "Create component" 2019-06-04 RCSB O0G "Initial release" 2019-08-21 RCSB ##