data_D7N # _chem_comp.id D7N _chem_comp.name "2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H24 F3 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-15 _chem_comp.pdbx_modified_date 2015-08-07 _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 395.419 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D7N _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 4ZZY _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 D7N C25 C25 C 0 1 N N N 21.258 -29.452 7.610 -4.591 -0.048 -1.244 C25 D7N 1 D7N C24 C24 C 0 1 N N N 20.107 -30.021 8.496 -6.115 -0.180 -1.241 C24 D7N 2 D7N C23 C23 C 0 1 N N N 18.679 -29.740 7.915 -6.686 0.528 -0.011 C23 D7N 3 D7N F26 F26 F 0 1 N N N 17.707 -30.156 8.644 -8.080 0.407 -0.008 F26 D7N 4 D7N F27 F27 F 0 1 N N N 18.423 -30.382 6.847 -6.335 1.882 -0.048 F27 D7N 5 D7N C22 C22 C 0 1 N N N 18.509 -28.280 7.496 -6.116 -0.112 1.257 C22 D7N 6 D7N C21 C21 C 0 1 N N N 19.645 -27.811 6.576 -4.591 0.021 1.253 C21 D7N 7 D7N C20 C20 C 0 1 N N N 20.964 -27.936 7.372 -4.021 -0.688 0.023 C20 D7N 8 D7N N16 N16 N 0 1 N N N 22.059 -27.156 6.744 -2.557 -0.561 0.020 N16 D7N 9 D7N C15 C15 C 0 1 N N N 22.246 -27.267 5.258 -1.974 -1.165 1.224 C15 D7N 10 D7N C14 C14 C 0 1 N N N 23.494 -26.478 4.778 -0.469 -0.887 1.258 C14 D7N 11 D7N C17 C17 C 0 1 N N N 21.897 -25.765 7.169 -1.981 -1.143 -1.199 C17 D7N 12 D7N C18 C18 C 0 1 N N N 23.146 -25.021 6.887 -0.477 -0.865 -1.237 C18 D7N 13 D7N C13 C13 C 0 1 N N N 23.423 -25.016 5.388 0.182 -1.475 0.003 C13 D7N 14 D7N N10 N10 N 0 1 N N N 24.686 -24.329 5.153 1.613 -1.162 0.002 N10 D7N 15 D7N C9 C9 C 0 1 N N N 25.931 -24.358 5.949 2.704 -2.143 -0.007 C9 D7N 16 D7N C11 C11 C 0 1 N N N 24.955 -23.631 4.073 2.145 0.073 0.002 C11 D7N 17 D7N O12 O12 O 0 1 N N N 24.038 -23.423 3.294 1.504 1.106 0.005 O12 D7N 18 D7N C7 C7 C 0 1 Y N N 26.205 -23.057 4.068 3.618 -0.005 -0.000 C7 D7N 19 D7N C8 C8 C 0 1 Y N N 26.797 -23.485 5.229 3.986 -1.349 -0.006 C8 D7N 20 D7N C3 C3 C 0 1 Y N N 28.047 -23.101 5.573 5.316 -1.709 -0.011 C3 D7N 21 D7N C2 C2 C 0 1 Y N N 28.778 -22.242 4.767 6.303 -0.734 -0.007 C2 D7N 22 D7N F5 F5 F 0 1 N N N 30.053 -21.904 5.162 7.605 -1.094 -0.013 F5 D7N 23 D7N C1 C1 C 0 1 Y N N 28.217 -21.778 3.562 5.958 0.608 0.002 C1 D7N 24 D7N C4 C4 C 0 1 Y N N 26.905 -22.189 3.215 4.619 0.985 -0.001 C4 D7N 25 D7N C6 C6 C 0 1 N N N 26.438 -21.667 1.977 4.249 2.418 0.001 C6 D7N 26 D7N O28 O28 O 0 1 N N N 27.193 -20.962 1.272 3.078 2.743 0.004 O28 D7N 27 D7N N19 N19 N 0 1 N N N 25.222 -22.044 1.565 5.211 3.362 0.000 N19 D7N 28 D7N H251 H251 H 0 0 N N N 22.222 -29.571 8.126 -4.184 -0.553 -2.121 H251 D7N 29 D7N H252 H252 H 0 0 N N N 21.289 -29.984 6.648 -4.318 1.007 -1.273 H252 D7N 30 D7N H241 H241 H 0 0 N N N 20.240 -31.109 8.584 -6.522 0.275 -2.144 H241 D7N 31 D7N H242 H242 H 0 0 N N N 20.175 -29.562 9.493 -6.388 -1.235 -1.212 H242 D7N 32 D7N H20 H20 H 0 1 N N N 20.776 -27.497 8.363 -4.294 -1.743 0.052 H20 D7N 33 D7N H221 H221 H 0 0 N N N 17.553 -28.172 6.963 -6.522 0.393 2.133 H221 D7N 34 D7N H222 H222 H 0 0 N N N 18.499 -27.650 8.398 -6.389 -1.167 1.286 H222 D7N 35 D7N H211 H211 H 0 0 N N N 19.687 -28.444 5.677 -4.318 1.076 1.224 H211 D7N 36 D7N H212 H212 H 0 0 N N N 19.482 -26.764 6.280 -4.185 -0.435 2.156 H212 D7N 37 D7N H151 H151 H 0 0 N N N 22.370 -28.327 4.992 -2.443 -0.736 2.109 H151 D7N 38 D7N H152 H152 H 0 0 N N N 21.354 -26.865 4.755 -2.144 -2.242 1.209 H152 D7N 39 D7N H171 H171 H 0 0 N N N 21.063 -25.306 6.617 -2.151 -2.220 -1.203 H171 D7N 40 D7N H172 H172 H 0 0 N N N 21.685 -25.732 8.248 -2.455 -0.698 -2.074 H172 D7N 41 D7N H141 H141 H 0 0 N N N 24.409 -26.982 5.124 -0.298 0.189 1.287 H141 D7N 42 D7N H142 H142 H 0 0 N N N 23.499 -26.423 3.679 -0.034 -1.350 2.144 H142 D7N 43 D7N H13 H13 H 0 1 N N N 22.610 -24.476 4.881 0.045 -2.556 -0.007 H13 D7N 44 D7N H181 H181 H 0 0 N N N 23.041 -23.985 7.241 -0.047 -1.311 -2.134 H181 D7N 45 D7N H182 H182 H 0 0 N N N 23.984 -25.504 7.411 -0.306 0.212 -1.248 H182 D7N 46 D7N H91 H91 H 0 1 N N N 25.756 -23.987 6.969 2.650 -2.770 0.882 H91 D7N 47 D7N H92 H92 H 0 1 N N N 26.346 -25.376 5.995 2.645 -2.760 -0.905 H92 D7N 48 D7N H3 H3 H 0 1 N N N 28.483 -23.469 6.490 5.591 -2.753 -0.018 H3 D7N 49 D7N H1 H1 H 0 1 N N N 28.776 -21.120 2.913 6.731 1.363 0.005 H1 D7N 50 D7N H191 H191 H 0 0 N N N 24.889 -21.762 0.665 6.146 3.102 -0.002 H191 D7N 51 D7N H192 H192 H 0 0 N N N 24.646 -22.608 2.157 4.968 4.301 0.002 H192 D7N 52 # 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 D7N C25 C24 SING N N 1 D7N C25 C20 SING N N 2 D7N C24 C23 SING N N 3 D7N C23 F26 SING N N 4 D7N C23 F27 SING N N 5 D7N C23 C22 SING N N 6 D7N C22 C21 SING N N 7 D7N C21 C20 SING N N 8 D7N C20 N16 SING N N 9 D7N N16 C15 SING N N 10 D7N N16 C17 SING N N 11 D7N C15 C14 SING N N 12 D7N C14 C13 SING N N 13 D7N C17 C18 SING N N 14 D7N C18 C13 SING N N 15 D7N C13 N10 SING N N 16 D7N N10 C9 SING N N 17 D7N N10 C11 SING N N 18 D7N C9 C8 SING N N 19 D7N C11 O12 DOUB N N 20 D7N C11 C7 SING N N 21 D7N C7 C8 DOUB Y N 22 D7N C7 C4 SING Y N 23 D7N C8 C3 SING Y N 24 D7N C3 C2 DOUB Y N 25 D7N C2 F5 SING N N 26 D7N C2 C1 SING Y N 27 D7N C1 C4 DOUB Y N 28 D7N C4 C6 SING N N 29 D7N C6 O28 DOUB N N 30 D7N C6 N19 SING N N 31 D7N C25 H251 SING N N 32 D7N C25 H252 SING N N 33 D7N C24 H241 SING N N 34 D7N C24 H242 SING N N 35 D7N C20 H20 SING N N 36 D7N C22 H221 SING N N 37 D7N C22 H222 SING N N 38 D7N C21 H211 SING N N 39 D7N C21 H212 SING N N 40 D7N C15 H151 SING N N 41 D7N C15 H152 SING N N 42 D7N C17 H171 SING N N 43 D7N C17 H172 SING N N 44 D7N C14 H141 SING N N 45 D7N C14 H142 SING N N 46 D7N C13 H13 SING N N 47 D7N C18 H181 SING N N 48 D7N C18 H182 SING N N 49 D7N C9 H91 SING N N 50 D7N C9 H92 SING N N 51 D7N C3 H3 SING N N 52 D7N C1 H1 SING N N 53 D7N N19 H191 SING N N 54 D7N N19 H192 SING N N 55 # 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 D7N InChI InChI 1.03 "InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)" D7N InChIKey InChI 1.03 ARYVAQSYRLZVQD-UHFFFAOYSA-N D7N SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C4CCC(F)(F)CC4)C(=O)c12" D7N SMILES CACTVS 3.385 "NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C4CCC(F)(F)CC4)C(=O)c12" D7N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(cc(c2c1CN(C2=O)C3CCN(CC3)C4CCC(CC4)(F)F)C(=O)N)F" D7N SMILES "OpenEye OEToolkits" 1.7.6 "c1c(cc(c2c1CN(C2=O)C3CCN(CC3)C4CCC(CC4)(F)F)C(=O)N)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 D7N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[1-[4,4-bis(fluoranyl)cyclohexyl]piperidin-4-yl]-6-fluoranyl-3-oxidanylidene-1H-isoindole-4-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 D7N "Create component" 2015-04-15 EBI D7N "Initial release" 2015-08-12 RCSB #