data_F1Y # _chem_comp.id F1Y _chem_comp.name "N-hydroxy-4-[(2-propylimidazo[1,2-a]pyridin-3-yl)amino]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-23 _chem_comp.pdbx_modified_date 2018-06-08 _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 310.350 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F1Y _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 6CGP _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 F1Y C10 C1 C 0 1 Y N N -23.489 19.130 23.749 3.028 -0.039 0.341 C10 F1Y 1 F1Y C13 C2 C 0 1 N N N -24.063 17.786 23.456 4.427 0.181 -0.072 C13 F1Y 2 F1Y C20 C3 C 0 1 Y N N -17.673 23.054 27.660 -3.463 3.352 -0.588 C20 F1Y 3 F1Y C21 C4 C 0 1 Y N N -17.369 23.477 26.389 -3.976 2.153 -0.973 C21 F1Y 4 F1Y C22 C5 C 0 1 Y N N -18.430 23.534 25.408 -3.393 0.964 -0.489 C22 F1Y 5 F1Y C01 C6 C 0 1 N N N -18.539 22.170 21.240 -1.888 -4.635 -1.037 C01 F1Y 6 F1Y C02 C7 C 0 1 N N N -19.468 23.362 20.944 -1.903 -3.106 -1.075 C02 F1Y 7 F1Y C03 C8 C 0 1 N N N -20.105 24.111 22.155 -2.804 -2.576 0.042 C03 F1Y 8 F1Y C04 C9 C 0 1 Y N N -19.696 23.779 23.600 -2.818 -1.069 0.004 C04 F1Y 9 F1Y C05 C10 C 0 1 Y N N -20.542 23.321 24.633 -1.962 -0.252 0.669 C05 F1Y 10 F1Y C07 C11 C 0 1 Y N N -22.415 21.744 24.326 0.404 -0.442 1.119 C07 F1Y 11 F1Y C08 C12 C 0 1 Y N N -23.784 21.467 24.458 1.442 -0.734 1.999 C08 F1Y 12 F1Y C09 C13 C 0 1 Y N N -24.294 20.189 24.173 2.743 -0.530 1.619 C09 F1Y 13 F1Y C11 C14 C 0 1 Y N N -22.123 19.432 23.624 1.983 0.248 -0.543 C11 F1Y 14 F1Y C12 C15 C 0 1 Y N N -21.599 20.694 23.901 0.684 0.048 -0.155 C12 F1Y 15 F1Y C18 C16 C 0 1 Y N N -20.015 22.729 27.083 -1.816 2.249 0.747 C18 F1Y 16 F1Y C19 C17 C 0 1 Y N N -18.989 22.681 28.007 -2.362 3.392 0.286 C19 F1Y 17 F1Y N06 N1 N 0 1 N N N -21.922 23.031 24.617 -0.914 -0.650 1.507 N06 F1Y 18 F1Y N15 N2 N 0 1 N N N -23.330 16.740 22.832 4.699 0.655 -1.304 N15 F1Y 19 F1Y N17 N3 N 0 1 Y N N -19.714 23.163 25.775 -2.316 1.035 0.364 N17 F1Y 20 F1Y N23 N4 N 0 1 Y N N -18.386 23.920 24.084 -3.675 -0.314 -0.690 N23 F1Y 21 F1Y O14 O1 O 0 1 N N N -25.250 17.532 23.761 5.334 -0.064 0.700 O14 F1Y 22 F1Y O16 O2 O 0 1 N N N -23.981 15.552 22.618 6.042 0.866 -1.699 O16 F1Y 23 F1Y H1 H1 H 0 1 N N N -16.893 23.006 28.405 -3.897 4.270 -0.956 H1 F1Y 24 F1Y H2 H2 H 0 1 N N N -16.360 23.761 26.128 -4.821 2.111 -1.644 H2 F1Y 25 F1Y H3 H3 H 0 1 N N N -18.170 21.748 20.293 -2.901 -5.012 -1.178 H3 F1Y 26 F1Y H4 H4 H 0 1 N N N -17.687 22.511 21.846 -1.246 -5.013 -1.833 H4 F1Y 27 F1Y H5 H5 H 0 1 N N N -19.096 21.399 21.792 -1.507 -4.971 -0.072 H5 F1Y 28 F1Y H6 H6 H 0 1 N N N -18.883 24.099 20.374 -0.889 -2.729 -0.934 H6 F1Y 29 F1Y H7 H7 H 0 1 N N N -19.892 25.180 22.008 -3.817 -2.952 -0.099 H7 F1Y 30 F1Y H8 H8 H 0 1 N N N -24.456 22.248 24.783 1.222 -1.122 2.983 H8 F1Y 31 F1Y H9 H9 H 0 1 N N N -25.354 20.019 24.287 3.548 -0.749 2.305 H9 F1Y 32 F1Y H10 H10 H 0 1 N N N -21.449 18.653 23.299 2.200 0.628 -1.531 H10 F1Y 33 F1Y H11 H11 H 0 1 N N N -20.539 20.863 23.784 -0.123 0.269 -0.837 H11 F1Y 34 F1Y H12 H12 H 0 1 N N N -21.020 22.442 27.355 -0.970 2.292 1.417 H12 F1Y 35 F1Y H13 H13 H 0 1 N N N -19.198 22.352 29.014 -1.952 4.344 0.589 H13 F1Y 36 F1Y H14 H14 H 0 1 N N N -22.572 23.763 24.819 -1.108 -1.070 2.359 H14 F1Y 37 F1Y H15 H15 H 0 1 N N N -22.376 16.866 22.559 3.976 0.851 -1.919 H15 F1Y 38 F1Y H16 H16 H 0 1 N N N -24.873 15.617 22.939 6.138 1.207 -2.599 H16 F1Y 39 F1Y H17 H17 H 0 1 N N N -20.293 22.987 20.320 -2.284 -2.770 -2.040 H17 F1Y 40 F1Y H18 H18 H 0 1 N N N -21.190 23.942 22.091 -2.422 -2.911 1.006 H18 F1Y 41 # 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 F1Y C02 C01 SING N N 1 F1Y C02 C03 SING N N 2 F1Y C03 C04 SING N N 3 F1Y O16 N15 SING N N 4 F1Y N15 C13 SING N N 5 F1Y C13 C10 SING N N 6 F1Y C13 O14 DOUB N N 7 F1Y C04 N23 SING Y N 8 F1Y C04 C05 DOUB Y N 9 F1Y C11 C10 DOUB Y N 10 F1Y C11 C12 SING Y N 11 F1Y C10 C09 SING Y N 12 F1Y C12 C07 DOUB Y N 13 F1Y N23 C22 DOUB Y N 14 F1Y C09 C08 DOUB Y N 15 F1Y C07 C08 SING Y N 16 F1Y C07 N06 SING N N 17 F1Y N06 C05 SING N N 18 F1Y C05 N17 SING Y N 19 F1Y C22 N17 SING Y N 20 F1Y C22 C21 SING Y N 21 F1Y N17 C18 SING Y N 22 F1Y C21 C20 DOUB Y N 23 F1Y C18 C19 DOUB Y N 24 F1Y C20 C19 SING Y N 25 F1Y C20 H1 SING N N 26 F1Y C21 H2 SING N N 27 F1Y C01 H3 SING N N 28 F1Y C01 H4 SING N N 29 F1Y C01 H5 SING N N 30 F1Y C02 H6 SING N N 31 F1Y C03 H7 SING N N 32 F1Y C08 H8 SING N N 33 F1Y C09 H9 SING N N 34 F1Y C11 H10 SING N N 35 F1Y C12 H11 SING N N 36 F1Y C18 H12 SING N N 37 F1Y C19 H13 SING N N 38 F1Y N06 H14 SING N N 39 F1Y N15 H15 SING N N 40 F1Y O16 H16 SING N N 41 F1Y C02 H17 SING N N 42 F1Y C03 H18 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 F1Y SMILES ACDLabs 12.01 "c3(ccc(Nc2c(CCC)nc1ccccn12)cc3)C(=O)NO" F1Y InChI InChI 1.03 "InChI=1S/C17H18N4O2/c1-2-5-14-16(21-11-4-3-6-15(21)19-14)18-13-9-7-12(8-10-13)17(22)20-23/h3-4,6-11,18,23H,2,5H2,1H3,(H,20,22)" F1Y InChIKey InChI 1.03 RDGVRQVQYOOAEK-UHFFFAOYSA-N F1Y SMILES_CANONICAL CACTVS 3.385 "CCCc1nc2ccccn2c1Nc3ccc(cc3)C(=O)NO" F1Y SMILES CACTVS 3.385 "CCCc1nc2ccccn2c1Nc3ccc(cc3)C(=O)NO" F1Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCc1c(n2ccccc2n1)Nc3ccc(cc3)C(=O)NO" F1Y SMILES "OpenEye OEToolkits" 2.0.6 "CCCc1c(n2ccccc2n1)Nc3ccc(cc3)C(=O)NO" # 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 F1Y "SYSTEMATIC NAME" ACDLabs 12.01 "N-hydroxy-4-[(2-propylimidazo[1,2-a]pyridin-3-yl)amino]benzamide" F1Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-oxidanyl-4-[(2-propylimidazo[1,2-a]pyridin-3-yl)amino]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 F1Y "Create component" 2018-02-23 RCSB F1Y "Initial release" 2018-06-13 RCSB #