data_F9B # _chem_comp.id F9B _chem_comp.name "2-[[(2~{S})-3-naphthalen-1-yloxy-2-oxidanyl-propyl]amino]propane-1,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H21 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-12 _chem_comp.pdbx_modified_date 2018-10-05 _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 291.342 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F9B _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 6GRN _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 F9B N1 N1 N 0 1 N N N 28.320 58.654 89.764 3.659 0.223 -0.450 N1 F9B 1 F9B C4 C1 C 0 1 Y N N 21.979 54.935 90.083 -4.828 -0.416 0.015 C4 F9B 2 F9B C5 C2 C 0 1 Y N N 23.276 55.361 89.786 -3.589 0.270 -0.040 C5 F9B 3 F9B C6 C3 C 0 1 Y N N 23.523 56.029 88.585 -3.580 1.674 -0.053 C6 F9B 4 F9B C7 C4 C 0 1 Y N N 21.716 54.269 91.274 -4.837 -1.822 0.029 C7 F9B 5 F9B C8 C5 C 0 1 Y N N 22.747 54.024 92.176 -3.661 -2.506 -0.011 C8 F9B 6 F9B C10 C6 C 0 1 Y N N 24.310 55.119 90.693 -2.390 -0.471 -0.081 C10 F9B 7 F9B C13 C7 C 0 1 N N N 27.313 57.613 89.887 2.466 -0.632 -0.395 C13 F9B 8 F9B C15 C8 C 0 1 N N N 29.149 59.000 87.475 5.967 0.266 -1.268 C15 F9B 9 F9B O2 O1 O 0 1 N N N 28.543 55.508 90.078 1.324 0.992 0.983 O2 F9B 10 F9B C12 C9 C 0 1 N N S 27.773 56.480 90.802 1.221 0.241 -0.228 C12 F9B 11 F9B C14 C10 C 0 1 N N N 28.313 59.555 88.624 4.877 -0.582 -0.610 C14 F9B 12 F9B O3 O2 O 0 1 N N N 28.613 57.746 87.031 6.333 1.334 -0.393 O3 F9B 13 F9B C16 C11 C 0 1 N N N 28.849 60.927 89.029 5.360 -1.056 0.763 C16 F9B 14 F9B O4 O3 O 0 1 N N N 27.903 61.644 89.834 5.753 0.073 1.545 O4 F9B 15 F9B C11 C12 C 0 1 N N N 26.554 55.799 91.411 -0.022 -0.650 -0.172 C11 F9B 16 F9B O1 O4 O 0 1 N N N 25.586 55.533 90.392 -1.193 0.168 -0.133 O1 F9B 17 F9B C9 C13 C 0 1 Y N N 24.041 54.446 91.884 -2.441 -1.836 -0.066 C9 F9B 18 F9B C3 C14 C 0 1 Y N N 20.941 55.173 89.187 -6.023 0.322 0.061 C3 F9B 19 F9B C2 C15 C 0 1 Y N N 21.192 55.843 87.992 -5.975 1.682 0.046 C2 F9B 20 F9B C1 C16 C 0 1 Y N N 22.482 56.269 87.690 -4.757 2.356 -0.013 C1 F9B 21 F9B H1 H1 H 0 1 N N N 29.208 58.195 89.761 3.720 0.812 0.368 H1 F9B 22 F9B H3 H3 H 0 1 N N N 24.523 56.361 88.349 -2.643 2.210 -0.095 H3 F9B 23 F9B H4 H4 H 0 1 N N N 20.712 53.942 91.500 -5.774 -2.357 0.071 H4 F9B 24 F9B H5 H5 H 0 1 N N N 22.543 53.507 93.102 -3.674 -3.586 -0.000 H5 F9B 25 F9B H6 H6 H 0 1 N N N 26.395 58.054 90.302 2.387 -1.205 -1.319 H6 F9B 26 F9B H7 H7 H 0 1 N N N 27.104 57.201 88.889 2.547 -1.315 0.450 H7 F9B 27 F9B H8 H8 H 0 1 N N N 30.184 58.852 87.818 6.840 -0.355 -1.468 H8 F9B 28 F9B H9 H9 H 0 1 N N N 29.138 59.716 86.640 5.591 0.676 -2.206 H9 F9B 29 F9B H10 H10 H 0 1 N N N 28.816 54.816 90.669 1.399 0.447 1.778 H10 F9B 30 F9B H11 H11 H 0 1 N N N 28.380 56.908 91.614 1.140 0.924 -1.074 H11 F9B 31 F9B H12 H12 H 0 1 N N N 27.280 59.681 88.269 4.661 -1.447 -1.237 H12 F9B 32 F9B H13 H13 H 0 1 N N N 29.141 57.411 86.316 7.021 1.915 -0.747 H13 F9B 33 F9B H14 H14 H 0 1 N N N 29.778 60.793 89.603 4.552 -1.585 1.269 H14 F9B 34 F9B H15 H15 H 0 1 N N N 29.060 61.511 88.121 6.211 -1.726 0.638 H15 F9B 35 F9B H16 H16 H 0 1 N N N 28.264 62.491 90.069 6.071 -0.153 2.430 H16 F9B 36 F9B H17 H17 H 0 1 N N N 26.111 56.457 92.172 -0.053 -1.287 -1.056 H17 F9B 37 F9B H18 H18 H 0 1 N N N 26.861 54.852 91.879 0.016 -1.271 0.723 H18 F9B 38 F9B H19 H19 H 0 1 N N N 24.840 54.251 92.583 -1.523 -2.403 -0.097 H19 F9B 39 F9B H20 H20 H 0 1 N N N 19.941 54.838 89.418 -6.974 -0.188 0.109 H20 F9B 40 F9B H21 H21 H 0 1 N N N 20.385 56.032 87.299 -6.895 2.247 0.082 H21 F9B 41 F9B H22 H22 H 0 1 N N N 22.676 56.786 86.762 -4.747 3.436 -0.023 H22 F9B 42 # 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 F9B O3 C15 SING N N 1 F9B C15 C14 SING N N 2 F9B C1 C2 DOUB Y N 3 F9B C1 C6 SING Y N 4 F9B C2 C3 SING Y N 5 F9B C6 C5 DOUB Y N 6 F9B C14 C16 SING N N 7 F9B C14 N1 SING N N 8 F9B C16 O4 SING N N 9 F9B C3 C4 DOUB Y N 10 F9B N1 C13 SING N N 11 F9B C5 C4 SING Y N 12 F9B C5 C10 SING Y N 13 F9B C13 C12 SING N N 14 F9B O2 C12 SING N N 15 F9B C4 C7 SING Y N 16 F9B O1 C10 SING N N 17 F9B O1 C11 SING N N 18 F9B C10 C9 DOUB Y N 19 F9B C12 C11 SING N N 20 F9B C7 C8 DOUB Y N 21 F9B C9 C8 SING Y N 22 F9B N1 H1 SING N N 23 F9B C6 H3 SING N N 24 F9B C7 H4 SING N N 25 F9B C8 H5 SING N N 26 F9B C13 H6 SING N N 27 F9B C13 H7 SING N N 28 F9B C15 H8 SING N N 29 F9B C15 H9 SING N N 30 F9B O2 H10 SING N N 31 F9B C12 H11 SING N N 32 F9B C14 H12 SING N N 33 F9B O3 H13 SING N N 34 F9B C16 H14 SING N N 35 F9B C16 H15 SING N N 36 F9B O4 H16 SING N N 37 F9B C11 H17 SING N N 38 F9B C11 H18 SING N N 39 F9B C9 H19 SING N N 40 F9B C3 H20 SING N N 41 F9B C2 H21 SING N N 42 F9B C1 H22 SING N N 43 # 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 F9B InChI InChI 1.03 "InChI=1S/C16H21NO4/c18-9-13(10-19)17-8-14(20)11-21-16-7-3-5-12-4-1-2-6-15(12)16/h1-7,13-14,17-20H,8-11H2/t14-/m0/s1" F9B InChIKey InChI 1.03 KRBDCALBFRZJTM-AWEZNQCLSA-N F9B SMILES_CANONICAL CACTVS 3.385 "OCC(CO)NC[C@H](O)COc1cccc2ccccc12" F9B SMILES CACTVS 3.385 "OCC(CO)NC[CH](O)COc1cccc2ccccc12" F9B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cccc2OC[C@H](CNC(CO)CO)O" F9B SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cccc2OCC(CNC(CO)CO)O" # 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 F9B "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[[(2~{S})-3-naphthalen-1-yloxy-2-oxidanyl-propyl]amino]propane-1,3-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F9B "Create component" 2018-06-12 EBI F9B "Initial release" 2018-10-10 RCSB #