data_AH7 # _chem_comp.id AH7 _chem_comp.name "2-[(4,4-difluoro-1-phenylcyclohexyl)amino]-N-hydroxypyrimidine-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 F2 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-17 _chem_comp.pdbx_modified_date 2017-12-01 _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 348.347 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AH7 _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 5WGM _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 AH7 C10 C1 C 0 1 N N N 20.621 33.176 -2.402 1.786 -0.269 0.310 C10 AH7 1 AH7 C11 C2 C 0 1 Y N N 21.277 33.305 -3.728 1.463 -1.735 0.175 C11 AH7 2 AH7 C12 C3 C 0 1 Y N N 21.799 34.552 -4.144 1.939 -2.452 -0.907 C12 AH7 3 AH7 C13 C4 C 0 1 Y N N 22.457 34.659 -5.367 1.642 -3.796 -1.030 C13 AH7 4 AH7 C14 C5 C 0 1 Y N N 22.641 33.526 -6.174 0.869 -4.424 -0.071 C14 AH7 5 AH7 C15 C6 C 0 1 Y N N 22.149 32.270 -5.768 0.394 -3.708 1.011 C15 AH7 6 AH7 C16 C7 C 0 1 Y N N 21.481 32.166 -4.541 0.695 -2.365 1.137 C16 AH7 7 AH7 C17 C8 C 0 1 N N N 21.754 33.548 -1.378 1.796 0.380 -1.076 C17 AH7 8 AH7 C18 C9 C 0 1 N N N 21.455 33.259 0.031 2.124 1.868 -0.940 C18 AH7 9 AH7 C19 C10 C 0 1 N N N 20.954 31.851 0.152 3.500 2.029 -0.291 C19 AH7 10 AH7 C22 C11 C 0 1 N N N 19.828 31.460 -0.769 3.490 1.380 1.094 C22 AH7 11 AH7 C23 C12 C 0 1 N N N 20.213 31.716 -2.158 3.162 -0.108 0.958 C23 AH7 12 AH7 C25 C13 C 0 1 Y N N 17.017 33.038 -4.640 -2.145 -0.279 -0.769 C25 AH7 13 AH7 C02 C14 C 0 1 N N N 14.920 34.118 -5.444 -4.523 0.442 -0.469 C02 AH7 14 AH7 C05 C15 C 0 1 Y N N 16.083 34.092 -4.578 -3.111 0.426 -0.039 C05 AH7 15 AH7 C06 C16 C 0 1 Y N N 16.381 35.140 -3.659 -2.702 1.114 1.110 C06 AH7 16 AH7 C08 C17 C 0 1 Y N N 18.365 34.074 -2.992 -0.546 0.395 0.743 C08 AH7 17 AH7 F20 F1 F 0 1 N N N 22.020 30.935 0.195 4.468 1.410 -1.090 F20 AH7 18 AH7 F21 F2 F 0 1 N N N 20.475 31.690 1.465 3.800 3.390 -0.167 F21 AH7 19 AH7 N03 N1 N 0 1 N N N 14.556 33.027 -6.074 -5.437 1.126 0.246 N03 AH7 20 AH7 N07 N2 N 0 1 Y N N 17.489 35.112 -2.888 -1.431 1.075 1.462 N07 AH7 21 AH7 N09 N3 N 0 1 N N N 19.491 34.066 -2.181 0.773 0.379 1.145 N09 AH7 22 AH7 N24 N4 N 0 1 Y N N 18.144 33.038 -3.853 -0.894 -0.269 -0.351 N24 AH7 23 AH7 O01 O1 O 0 1 N N N 14.352 35.214 -5.659 -4.860 -0.162 -1.469 O01 AH7 24 AH7 O04 O2 O 0 1 N N N 13.466 33.041 -6.935 -6.792 1.141 -0.166 O04 AH7 25 AH7 H1 H1 H 0 1 N N N 21.687 35.421 -3.513 2.542 -1.961 -1.656 H1 AH7 26 AH7 H2 H2 H 0 1 N N N 22.827 35.619 -5.696 2.014 -4.356 -1.876 H2 AH7 27 AH7 H3 H3 H 0 1 N N N 23.164 33.618 -7.114 0.634 -5.474 -0.170 H3 AH7 28 AH7 H4 H4 H 0 1 N N N 22.285 31.400 -6.393 -0.210 -4.199 1.760 H4 AH7 29 AH7 H5 H5 H 0 1 N N N 21.117 31.204 -4.212 0.324 -1.805 1.983 H5 AH7 30 AH7 H6 H6 H 0 1 N N N 22.658 32.986 -1.654 2.550 -0.103 -1.698 H6 AH7 31 AH7 H7 H7 H 0 1 N N N 21.951 34.626 -1.468 0.815 0.264 -1.538 H7 AH7 32 AH7 H8 H8 H 0 1 N N N 22.369 33.377 0.632 2.131 2.330 -1.927 H8 AH7 33 AH7 H9 H9 H 0 1 N N N 20.685 33.956 0.394 1.370 2.351 -0.318 H9 AH7 34 AH7 H10 H10 H 0 1 N N N 18.933 32.051 -0.523 4.471 1.496 1.556 H10 AH7 35 AH7 H11 H11 H 0 1 N N N 19.607 30.390 -0.642 2.736 1.863 1.716 H11 AH7 36 AH7 H12 H12 H 0 1 N N N 19.360 31.476 -2.809 3.155 -0.570 1.945 H12 AH7 37 AH7 H13 H13 H 0 1 N N N 21.063 31.066 -2.413 3.916 -0.590 0.336 H13 AH7 38 AH7 H14 H14 H 0 1 N N N 16.844 32.215 -5.318 -2.422 -0.826 -1.659 H14 AH7 39 AH7 H15 H15 H 0 1 N N N 15.704 35.977 -3.577 -3.417 1.670 1.700 H15 AH7 40 AH7 H16 H16 H 0 1 N N N 15.067 32.179 -5.934 -5.168 1.607 1.044 H16 AH7 41 AH7 H17 H17 H 0 1 N N N 19.861 34.994 -2.214 1.030 0.798 1.982 H17 AH7 42 AH7 H18 H18 H 0 1 N N N 13.112 33.921 -6.984 -7.372 1.658 0.409 H18 AH7 43 # 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 AH7 O04 N03 SING N N 1 AH7 C14 C15 DOUB Y N 2 AH7 C14 C13 SING Y N 3 AH7 N03 C02 SING N N 4 AH7 C15 C16 SING Y N 5 AH7 O01 C02 DOUB N N 6 AH7 C02 C05 SING N N 7 AH7 C13 C12 DOUB Y N 8 AH7 C25 C05 DOUB Y N 9 AH7 C25 N24 SING Y N 10 AH7 C05 C06 SING Y N 11 AH7 C16 C11 DOUB Y N 12 AH7 C12 C11 SING Y N 13 AH7 N24 C08 DOUB Y N 14 AH7 C11 C10 SING N N 15 AH7 C06 N07 DOUB Y N 16 AH7 C08 N07 SING Y N 17 AH7 C08 N09 SING N N 18 AH7 C10 N09 SING N N 19 AH7 C10 C23 SING N N 20 AH7 C10 C17 SING N N 21 AH7 C23 C22 SING N N 22 AH7 C17 C18 SING N N 23 AH7 C22 C19 SING N N 24 AH7 C18 C19 SING N N 25 AH7 C19 F20 SING N N 26 AH7 C19 F21 SING N N 27 AH7 C12 H1 SING N N 28 AH7 C13 H2 SING N N 29 AH7 C14 H3 SING N N 30 AH7 C15 H4 SING N N 31 AH7 C16 H5 SING N N 32 AH7 C17 H6 SING N N 33 AH7 C17 H7 SING N N 34 AH7 C18 H8 SING N N 35 AH7 C18 H9 SING N N 36 AH7 C22 H10 SING N N 37 AH7 C22 H11 SING N N 38 AH7 C23 H12 SING N N 39 AH7 C23 H13 SING N N 40 AH7 C25 H14 SING N N 41 AH7 C06 H15 SING N N 42 AH7 N03 H16 SING N N 43 AH7 N09 H17 SING N N 44 AH7 O04 H18 SING N N 45 # 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 AH7 SMILES ACDLabs 12.01 "C2(Nc1ncc(cn1)C(NO)=O)(CCC(CC2)(F)F)c3ccccc3" AH7 InChI InChI 1.03 "InChI=1S/C17H18F2N4O2/c18-17(19)8-6-16(7-9-17,13-4-2-1-3-5-13)22-15-20-10-12(11-21-15)14(24)23-25/h1-5,10-11,25H,6-9H2,(H,23,24)(H,20,21,22)" AH7 InChIKey InChI 1.03 MRWCVKLVSWYIFO-UHFFFAOYSA-N AH7 SMILES_CANONICAL CACTVS 3.385 "ONC(=O)c1cnc(NC2(CCC(F)(F)CC2)c3ccccc3)nc1" AH7 SMILES CACTVS 3.385 "ONC(=O)c1cnc(NC2(CCC(F)(F)CC2)c3ccccc3)nc1" AH7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2(CCC(CC2)(F)F)Nc3ncc(cn3)C(=O)NO" AH7 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2(CCC(CC2)(F)F)Nc3ncc(cn3)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 AH7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(4,4-difluoro-1-phenylcyclohexyl)amino]-N-hydroxypyrimidine-5-carboxamide" AH7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[[4,4-bis(fluoranyl)-1-phenyl-cyclohexyl]amino]-~{N}-oxidanyl-pyrimidine-5-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 AH7 "Create component" 2017-07-17 RCSB AH7 "Initial release" 2017-12-06 RCSB #