data_9ZF # _chem_comp.id 9ZF _chem_comp.name "1-(2-adamantyl)-3-[2,3,4-tris(fluoranyl)phenyl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 F3 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-07 _chem_comp.pdbx_modified_date 2018-12-21 _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 324.341 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9ZF _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 6AJH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 9ZF C10 C1 C 0 1 N N N 34.402 3.866 -21.554 2.437 0.583 -0.384 C10 9ZF 1 9ZF C16 C2 C 0 1 Y N N 36.606 2.657 -15.817 -3.381 -0.966 -0.067 C16 9ZF 2 9ZF C17 C3 C 0 1 Y N N 36.659 1.821 -14.702 -4.653 -0.465 0.150 C17 9ZF 3 9ZF C15 C4 C 0 1 Y N N 35.842 2.306 -16.929 -2.330 -0.097 -0.339 C15 9ZF 4 9ZF C12 C5 C 0 1 N N N 35.062 3.028 -19.288 0.035 0.179 -0.322 C12 9ZF 5 9ZF C18 C6 C 0 1 Y N N 35.948 0.627 -14.692 -4.878 0.902 0.091 C18 9ZF 6 9ZF C20 C7 C 0 1 Y N N 35.132 1.104 -16.909 -2.561 1.270 -0.396 C20 9ZF 7 9ZF C19 C8 C 0 1 Y N N 35.182 0.268 -15.798 -3.833 1.767 -0.184 C19 9ZF 8 9ZF C01 C9 C 0 1 N N N 34.999 5.674 -24.370 5.623 -0.578 0.611 C01 9ZF 9 9ZF C02 C10 C 0 1 N N N 35.798 5.774 -23.038 4.403 -1.463 0.349 C02 9ZF 10 9ZF C03 C11 C 0 1 N N N 36.339 4.415 -22.550 3.941 -1.280 -1.099 C03 9ZF 11 9ZF C04 C12 C 0 1 N N N 35.282 3.290 -22.638 3.569 0.186 -1.334 C04 9ZF 12 9ZF C05 C13 C 0 1 N N N 34.637 3.214 -23.972 4.789 1.071 -1.072 C05 9ZF 13 9ZF C06 C14 C 0 1 N N N 34.007 4.485 -24.372 5.250 0.887 0.376 C06 9ZF 14 9ZF C07 C15 C 0 1 N N N 33.101 5.101 -23.326 4.119 1.285 1.326 C07 9ZF 15 9ZF C08 C16 C 0 1 N N N 33.776 5.208 -21.985 2.898 0.400 1.063 C08 9ZF 16 9ZF C09 C17 C 0 1 N N N 34.807 6.160 -21.993 3.271 -1.065 1.298 C09 9ZF 17 9ZF N11 N1 N 0 1 N N N 35.158 4.033 -20.321 1.269 -0.264 -0.635 N11 9ZF 18 9ZF O13 O1 O 0 1 N N N 34.342 2.063 -19.486 -0.108 1.282 0.169 O13 9ZF 19 9ZF N14 N2 N 0 1 N N N 35.820 3.204 -18.057 -1.040 -0.601 -0.553 N14 9ZF 20 9ZF F21 F1 F 0 1 N N N 36.000 -0.179 -13.616 -6.120 1.391 0.303 F21 9ZF 21 9ZF F22 F2 F 0 1 N N N 37.399 2.171 -13.636 -5.674 -1.307 0.418 F22 9ZF 22 9ZF F23 F3 F 0 1 N N N 37.296 3.809 -15.817 -3.159 -2.297 -0.010 F23 9ZF 23 9ZF H1 H1 H 0 1 N N N 33.580 3.158 -21.371 2.172 1.627 -0.551 H1 9ZF 24 9ZF H2 H2 H 0 1 N N N 34.538 0.820 -17.765 -1.745 1.947 -0.607 H2 9ZF 25 9ZF H3 H3 H 0 1 N N N 34.627 -0.659 -15.793 -4.011 2.831 -0.229 H3 9ZF 26 9ZF H4 H4 H 0 1 N N N 35.709 5.544 -25.200 5.951 -0.708 1.642 H4 9ZF 27 9ZF H5 H5 H 0 1 N N N 34.434 6.607 -24.514 6.429 -0.861 -0.066 H5 9ZF 28 9ZF H6 H6 H 0 1 N N N 36.608 6.513 -23.124 4.668 -2.507 0.516 H6 9ZF 29 9ZF H7 H7 H 0 1 N N N 37.203 4.136 -23.171 4.748 -1.562 -1.776 H7 9ZF 30 9ZF H8 H8 H 0 1 N N N 36.658 4.518 -21.502 3.072 -1.910 -1.286 H8 9ZF 31 9ZF H9 H9 H 0 1 N N N 35.711 2.323 -22.336 3.240 0.316 -2.365 H9 9ZF 32 9ZF H10 H10 H 0 1 N N N 33.865 2.431 -23.945 5.595 0.788 -1.748 H10 9ZF 33 9ZF H11 H11 H 0 1 N N N 35.401 2.950 -24.718 4.524 2.114 -1.239 H11 9ZF 34 9ZF H12 H12 H 0 1 N N N 33.497 4.403 -25.343 6.120 1.518 0.562 H12 9ZF 35 9ZF H13 H13 H 0 1 N N N 32.810 6.108 -23.658 4.447 1.154 2.357 H13 9ZF 36 9ZF H14 H14 H 0 1 N N N 32.202 4.475 -23.222 3.853 2.329 1.158 H14 9ZF 37 9ZF H15 H15 H 0 1 N N N 33.019 5.485 -21.236 2.092 0.683 1.740 H15 9ZF 38 9ZF H16 H16 H 0 1 N N N 35.297 6.185 -21.008 2.401 -1.696 1.112 H16 9ZF 39 9ZF H17 H17 H 0 1 N N N 34.393 7.153 -22.222 3.599 -1.196 2.329 H17 9ZF 40 9ZF H18 H18 H 0 1 N N N 35.739 4.837 -20.190 1.383 -1.145 -1.027 H18 9ZF 41 9ZF H19 H19 H 0 1 N N N 36.381 4.029 -17.987 -0.921 -1.510 -0.868 H19 9ZF 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 9ZF C06 C01 SING N N 1 9ZF C06 C05 SING N N 2 9ZF C06 C07 SING N N 3 9ZF C01 C02 SING N N 4 9ZF C05 C04 SING N N 5 9ZF C07 C08 SING N N 6 9ZF C02 C03 SING N N 7 9ZF C02 C09 SING N N 8 9ZF C04 C03 SING N N 9 9ZF C04 C10 SING N N 10 9ZF C09 C08 SING N N 11 9ZF C08 C10 SING N N 12 9ZF C10 N11 SING N N 13 9ZF N11 C12 SING N N 14 9ZF O13 C12 DOUB N N 15 9ZF C12 N14 SING N N 16 9ZF N14 C15 SING N N 17 9ZF C15 C20 DOUB Y N 18 9ZF C15 C16 SING Y N 19 9ZF C20 C19 SING Y N 20 9ZF C16 F23 SING N N 21 9ZF C16 C17 DOUB Y N 22 9ZF C19 C18 DOUB Y N 23 9ZF C17 C18 SING Y N 24 9ZF C17 F22 SING N N 25 9ZF C18 F21 SING N N 26 9ZF C10 H1 SING N N 27 9ZF C20 H2 SING N N 28 9ZF C19 H3 SING N N 29 9ZF C01 H4 SING N N 30 9ZF C01 H5 SING N N 31 9ZF C02 H6 SING N N 32 9ZF C03 H7 SING N N 33 9ZF C03 H8 SING N N 34 9ZF C04 H9 SING N N 35 9ZF C05 H10 SING N N 36 9ZF C05 H11 SING N N 37 9ZF C06 H12 SING N N 38 9ZF C07 H13 SING N N 39 9ZF C07 H14 SING N N 40 9ZF C08 H15 SING N N 41 9ZF C09 H16 SING N N 42 9ZF C09 H17 SING N N 43 9ZF N11 H18 SING N N 44 9ZF N14 H19 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 9ZF SMILES ACDLabs 12.01 "C3(NC(Nc1c(F)c(c(F)cc1)F)=O)C2CC4CC(C2)CC3C4" 9ZF InChI InChI 1.03 "InChI=1S/C17H19F3N2O/c18-12-1-2-13(15(20)14(12)19)21-17(23)22-16-10-4-8-3-9(6-10)7-11(16)5-8/h1-2,8-11,16H,3-7H2,(H2,21,22,23)/t8-,9+,10-,11+,16-" 9ZF InChIKey InChI 1.03 FRRHMLGKNPFRKT-QBQNSPBZSA-N 9ZF SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(NC(=O)NC2C3CC4CC(C3)CC2C4)c(F)c1F" 9ZF SMILES CACTVS 3.385 "Fc1ccc(NC(=O)NC2C3CC4CC(C3)CC2C4)c(F)c1F" 9ZF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1NC(=O)NC2C3CC4CC(C3)CC2C4)F)F)F" 9ZF SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1NC(=O)NC2C3CC4CC(C3)CC2C4)F)F)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 9ZF "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1R,3S,5r,7r)-tricyclo[3.3.1.1~3,7~]decan-2-yl]-N'-(2,3,4-trifluorophenyl)urea" 9ZF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(2-adamantyl)-3-[2,3,4-tris(fluoranyl)phenyl]urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9ZF "Create component" 2018-09-07 PDBJ 9ZF "Initial release" 2018-12-26 RCSB #