data_D8J # _chem_comp.id D8J _chem_comp.name "2-amino-1,4-anhydro-2,5-dideoxy-5-[(4-fluorobenzene-1-carbonyl)amino]-D-arabinitol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H15 F N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-23 _chem_comp.pdbx_modified_date 2020-04-17 _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 254.258 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D8J _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 5QBF _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 D8J C4 C1 C 0 1 Y N N -5.433 0.294 6.068 -2.529 0.842 -0.328 C4 D8J 1 D8J C5 C2 C 0 1 Y N N -6.776 0.229 5.716 -2.368 -0.477 0.100 C5 D8J 2 D8J C6 C3 C 0 1 N N N -7.429 1.377 5.018 -1.015 -1.062 0.204 C6 D8J 3 D8J N1 N1 N 0 1 N N N -9.859 0.020 0.846 5.448 0.225 1.309 N1 D8J 4 D8J C7 C4 C 0 1 N N N -7.223 3.134 3.342 1.407 -0.903 -0.014 C7 D8J 5 D8J C8 C5 C 0 1 N N R -7.983 2.867 2.055 2.446 0.139 -0.432 C8 D8J 6 D8J C9 C6 C 0 1 N N S -9.245 2.030 2.196 3.858 -0.489 -0.452 C9 D8J 7 D8J C10 C7 C 0 1 N N R -9.393 1.440 0.807 4.777 0.639 0.069 C10 D8J 8 D8J C11 C8 C 0 1 N N N -8.019 1.550 0.156 3.812 1.814 0.342 C11 D8J 9 D8J F F1 F 0 1 N N N -5.023 -2.819 7.820 -6.140 1.154 -0.192 F D8J 10 D8J C2 C9 C 0 1 Y N N -5.599 -1.819 7.106 -4.904 0.619 -0.098 C2 D8J 11 D8J C1 C10 C 0 1 Y N N -6.918 -1.935 6.770 -4.748 -0.690 0.333 C1 D8J 12 D8J C3 C11 C 0 1 Y N N -4.835 -0.736 6.770 -3.793 1.384 -0.422 C3 D8J 13 D8J C C12 C 0 1 Y N N -7.508 -0.900 6.067 -3.489 -1.241 0.431 C D8J 14 D8J O O1 O 0 1 N N N -8.523 1.797 5.383 -0.877 -2.211 0.577 O D8J 15 D8J N N2 N 0 1 N N N -6.758 1.927 4.004 0.065 -0.323 -0.116 N D8J 16 D8J O1 O2 O 0 1 N N N -7.156 2.102 1.168 2.525 1.193 0.552 O1 D8J 17 D8J O2 O3 O 0 1 N N N -10.368 2.852 2.496 4.223 -0.857 -1.783 O2 D8J 18 D8J H1 H1 H 0 1 N N N -4.850 1.159 5.790 -1.665 1.439 -0.581 H1 D8J 19 D8J H2 H2 H 0 1 N N N -10.760 -0.024 1.277 6.050 0.956 1.655 H2 D8J 20 D8J H3 H3 H 0 1 N N N -9.917 -0.337 -0.086 4.776 -0.052 2.008 H3 D8J 21 D8J H5 H5 H 0 1 N N N -6.350 3.760 3.107 1.478 -1.771 -0.669 H5 D8J 22 D8J H6 H6 H 0 1 N N N -7.887 3.675 4.032 1.592 -1.209 1.016 H6 D8J 23 D8J H7 H7 H 0 1 N N N -8.245 3.829 1.590 2.199 0.549 -1.411 H7 D8J 24 D8J H8 H8 H 0 1 N N N -9.102 1.235 2.943 3.901 -1.355 0.208 H8 D8J 25 D8J H9 H9 H 0 1 N N N -10.111 2.045 0.233 5.512 0.913 -0.688 H9 D8J 26 D8J H10 H10 H 0 1 N N N -7.661 0.558 -0.155 4.121 2.359 1.235 H10 D8J 27 D8J H11 H11 H 0 1 N N N -8.060 2.216 -0.719 3.776 2.482 -0.518 H11 D8J 28 D8J H12 H12 H 0 1 N N N -7.485 -2.812 7.046 -5.616 -1.278 0.594 H12 D8J 29 D8J H13 H13 H 0 1 N N N -3.792 -0.686 7.046 -3.919 2.405 -0.748 H13 D8J 30 D8J H14 H14 H 0 1 N N N -8.549 -0.970 5.788 -3.369 -2.262 0.763 H14 D8J 31 D8J H15 H15 H 0 1 N N N -5.911 1.496 3.691 -0.045 0.594 -0.414 H15 D8J 32 D8J H16 H16 H 0 1 N N N -10.269 3.218 3.367 5.101 -1.257 -1.854 H16 D8J 33 # # 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 D8J C11 C10 SING N N 1 D8J C11 O1 SING N N 2 D8J C10 N1 SING N N 3 D8J C10 C9 SING N N 4 D8J O1 C8 SING N N 5 D8J C8 C9 SING N N 6 D8J C8 C7 SING N N 7 D8J C9 O2 SING N N 8 D8J C7 N SING N N 9 D8J N C6 SING N N 10 D8J C6 O DOUB N N 11 D8J C6 C5 SING N N 12 D8J C5 C DOUB Y N 13 D8J C5 C4 SING Y N 14 D8J C C1 SING Y N 15 D8J C4 C3 DOUB Y N 16 D8J C3 C2 SING Y N 17 D8J C1 C2 DOUB Y N 18 D8J C2 F SING N N 19 D8J C4 H1 SING N N 20 D8J N1 H2 SING N N 21 D8J N1 H3 SING N N 22 D8J C7 H5 SING N N 23 D8J C7 H6 SING N N 24 D8J C8 H7 SING N N 25 D8J C9 H8 SING N N 26 D8J C10 H9 SING N N 27 D8J C11 H10 SING N N 28 D8J C11 H11 SING N N 29 D8J C1 H12 SING N N 30 D8J C3 H13 SING N N 31 D8J C H14 SING N N 32 D8J N H15 SING N N 33 D8J O2 H16 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 D8J SMILES ACDLabs 12.01 "c1cc(F)ccc1C(=O)NCC2C(O)C(N)CO2" D8J InChI InChI 1.03 "InChI=1S/C12H15FN2O3/c13-8-3-1-7(2-4-8)12(17)15-5-10-11(16)9(14)6-18-10/h1-4,9-11,16H,5-6,14H2,(H,15,17)/t9-,10-,11+/m1/s1" D8J InChIKey InChI 1.03 FDPRGBDPIJLPIW-MXWKQRLJSA-N D8J SMILES_CANONICAL CACTVS 3.385 "N[C@@H]1CO[C@H](CNC(=O)c2ccc(F)cc2)[C@H]1O" D8J SMILES CACTVS 3.385 "N[CH]1CO[CH](CNC(=O)c2ccc(F)cc2)[CH]1O" D8J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(=O)NC[C@@H]2[C@H]([C@@H](CO2)N)O)F" D8J SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(=O)NCC2C(C(CO2)N)O)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 D8J "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-1,4-anhydro-2,5-dideoxy-5-[(4-fluorobenzene-1-carbonyl)amino]-D-arabinitol" D8J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[[(2~{R},3~{S},4~{R})-4-azanyl-3-oxidanyl-oxolan-2-yl]methyl]-4-fluoranyl-benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D8J "Create component" 2017-10-23 RCSB D8J "Initial release" 2020-04-22 RCSB ##