data_KBF # _chem_comp.id KBF _chem_comp.name "3-oxidanyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]naphthalene-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H17 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3-hydroxy-N-(tetrahydrofuran-2-ylmethyl)naphthalene-2-carboxamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-22 _chem_comp.pdbx_modified_date 2021-03-01 _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 271.311 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KBF _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 5ZC6 _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 KBF C3 C1 C 0 1 Y N N -10.174 -9.200 7.238 3.579 0.004 0.068 C3 KBF 1 KBF C4 C2 C 0 1 Y N N -9.575 -8.132 6.520 4.910 0.455 0.111 C4 KBF 2 KBF C5 C3 C 0 1 Y N N -8.310 -7.692 6.842 5.177 1.784 -0.011 C5 KBF 3 KBF C6 C4 C 0 1 Y N N -7.590 -8.299 7.893 4.149 2.711 -0.178 C6 KBF 4 KBF C7 C5 C 0 1 Y N N -8.146 -9.337 8.605 2.849 2.313 -0.224 C7 KBF 5 KBF C8 C6 C 0 1 Y N N -9.449 -9.811 8.294 2.533 0.948 -0.102 C8 KBF 6 KBF C9 C7 C 0 1 Y N N -10.038 -10.878 9.016 1.203 0.506 -0.146 C9 KBF 7 KBF C10 C8 C 0 1 Y N N -11.311 -11.351 8.725 0.928 -0.846 -0.021 C10 KBF 8 KBF C1 C9 C 0 1 Y N N -12.023 -10.716 7.651 1.975 -1.776 0.148 C1 KBF 9 KBF O1 O1 O 0 1 N N N -13.285 -11.106 7.282 1.688 -3.097 0.267 O1 KBF 10 KBF C2 C10 C 0 1 Y N N -11.473 -9.675 6.932 3.274 -1.360 0.197 C2 KBF 11 KBF C11 C11 C 0 1 N N N -11.840 -12.442 9.508 -0.470 -1.317 -0.066 C11 KBF 12 KBF N N1 N 0 1 N N N -13.165 -12.791 9.408 -1.474 -0.432 -0.227 N KBF 13 KBF C12 C12 C 0 1 N N N -13.801 -13.942 10.087 -2.862 -0.900 -0.271 C12 KBF 14 KBF O2 O2 O 0 1 N N N -11.153 -13.097 10.293 -0.716 -2.503 0.043 O2 KBF 15 KBF C15 C13 C 0 1 N N N -13.427 -14.529 6.836 -6.032 1.106 -0.063 C15 KBF 16 KBF C14 C14 C 0 1 N N N -14.530 -14.869 7.821 -5.275 -0.169 -0.510 C14 KBF 17 KBF C13 C15 C 0 1 N N R -13.764 -15.134 9.115 -3.797 0.296 -0.460 C13 KBF 18 KBF O3 O3 O 0 1 N N N -12.408 -15.419 8.753 -3.756 1.162 0.695 O3 KBF 19 KBF C16 C16 C 0 1 N N N -12.260 -15.356 7.343 -4.969 1.933 0.686 C16 KBF 20 KBF H2 H1 H 0 1 N N N -10.116 -7.660 5.713 5.718 -0.250 0.240 H2 KBF 21 KBF H3 H2 H 0 1 N N N -7.867 -6.878 6.287 6.201 2.126 0.023 H3 KBF 22 KBF H4 H3 H 0 1 N N N -6.599 -7.948 8.139 4.389 3.760 -0.272 H4 KBF 23 KBF H5 H4 H 0 1 N N N -7.587 -9.796 9.407 2.063 3.043 -0.354 H5 KBF 24 KBF H6 H5 H 0 1 N N N -9.480 -11.338 9.818 0.398 1.215 -0.274 H6 KBF 25 KBF H22 H6 H 0 1 N N N -13.570 -11.824 7.835 1.664 -3.572 -0.575 H22 KBF 26 KBF H1 H7 H 0 1 N N N -12.036 -9.219 6.131 4.067 -2.082 0.326 H1 KBF 27 KBF H21 H8 H 0 1 N N N -13.747 -12.221 8.829 -1.278 0.514 -0.313 H21 KBF 28 KBF H8 H9 H 0 1 N N N -14.843 -13.698 10.342 -2.986 -1.593 -1.103 H8 KBF 29 KBF H7 H10 H 0 1 N N N -13.247 -14.189 11.005 -3.105 -1.406 0.664 H7 KBF 30 KBF H12 H11 H 0 1 N N N -13.192 -13.455 6.859 -6.401 1.654 -0.930 H12 KBF 31 KBF H13 H12 H 0 1 N N N -13.705 -14.821 5.813 -6.854 0.847 0.604 H13 KBF 32 KBF H10 H13 H 0 1 N N N -15.228 -14.027 7.940 -5.449 -0.989 0.187 H10 KBF 33 KBF H11 H14 H 0 1 N N N -15.085 -15.763 7.500 -5.559 -0.454 -1.523 H11 KBF 34 KBF H9 H15 H 0 1 N N N -14.210 -16.006 9.615 -3.537 0.846 -1.364 H9 KBF 35 KBF H15 H16 H 0 1 N N N -12.291 -16.367 6.910 -4.803 2.878 0.169 H15 KBF 36 KBF H14 H17 H 0 1 N N N -11.307 -14.874 7.080 -5.297 2.120 1.708 H14 KBF 37 # # 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 KBF C4 C5 DOUB Y N 1 KBF C4 C3 SING Y N 2 KBF C15 C16 SING N N 3 KBF C15 C14 SING N N 4 KBF C5 C6 SING Y N 5 KBF C2 C3 DOUB Y N 6 KBF C2 C1 SING Y N 7 KBF C3 C8 SING Y N 8 KBF O1 C1 SING N N 9 KBF C16 O3 SING N N 10 KBF C1 C10 DOUB Y N 11 KBF C14 C13 SING N N 12 KBF C6 C7 DOUB Y N 13 KBF C8 C7 SING Y N 14 KBF C8 C9 DOUB Y N 15 KBF C10 C9 SING Y N 16 KBF C10 C11 SING N N 17 KBF O3 C13 SING N N 18 KBF C13 C12 SING N N 19 KBF N C11 SING N N 20 KBF N C12 SING N N 21 KBF C11 O2 DOUB N N 22 KBF C4 H2 SING N N 23 KBF C5 H3 SING N N 24 KBF C6 H4 SING N N 25 KBF C7 H5 SING N N 26 KBF C9 H6 SING N N 27 KBF O1 H22 SING N N 28 KBF C2 H1 SING N N 29 KBF N H21 SING N N 30 KBF C12 H8 SING N N 31 KBF C12 H7 SING N N 32 KBF C15 H12 SING N N 33 KBF C15 H13 SING N N 34 KBF C14 H10 SING N N 35 KBF C14 H11 SING N N 36 KBF C13 H9 SING N N 37 KBF C16 H15 SING N N 38 KBF C16 H14 SING N N 39 # # 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 KBF InChI InChI 1.03 "InChI=1S/C16H17NO3/c18-15-9-12-5-2-1-4-11(12)8-14(15)16(19)17-10-13-6-3-7-20-13/h1-2,4-5,8-9,13,18H,3,6-7,10H2,(H,17,19)/t13-/m1/s1" KBF InChIKey InChI 1.03 DBYOJRHWEJEBCL-CYBMUJFWSA-N KBF SMILES_CANONICAL CACTVS 3.385 "Oc1cc2ccccc2cc1C(=O)NC[C@H]3CCCO3" KBF SMILES CACTVS 3.385 "Oc1cc2ccccc2cc1C(=O)NC[CH]3CCCO3" KBF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2cc(c(cc2c1)C(=O)NC[C@H]3CCCO3)O" KBF SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2cc(c(cc2c1)C(=O)NCC3CCCO3)O" # _pdbx_chem_comp_identifier.comp_id KBF _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "3-oxidanyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]naphthalene-2-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KBF "Create component" 2018-02-22 RCSB KBF "Modify model coordinates code" 2018-03-06 RCSB KBF "Initial release" 2018-09-12 RCSB KBF "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KBF _pdbx_chem_comp_synonyms.name "3-hydroxy-N-(tetrahydrofuran-2-ylmethyl)naphthalene-2-carboxamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##