data_Z78 # _chem_comp.id Z78 _chem_comp.name "3-(2-fluorophenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 F N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-25 _chem_comp.pdbx_modified_date 2011-06-04 _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 369.390 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z78 _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 3LPG _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 Z78 N1 N1 N 0 1 N N N -2.190 1.612 -0.836 3.507 -1.537 -0.779 N1 Z78 1 Z78 N2 N2 N 0 1 N N N 2.027 -0.005 -0.509 -0.732 -1.571 0.477 N2 Z78 2 Z78 N3 N3 N 0 1 N N N 0.837 -0.361 -2.504 -2.522 -0.266 -0.258 N3 Z78 3 Z78 CAA CAA C 0 1 N N N -5.707 -2.493 0.901 5.363 3.706 0.282 CAA Z78 4 Z78 OAB OAB O 0 1 N N N 2.379 1.103 -2.336 -1.181 0.409 1.378 OAB Z78 5 Z78 OAC OAC O 0 1 N N N -0.177 2.555 -0.984 2.016 -3.132 -0.426 OAC Z78 6 Z78 OAD OAD O 0 1 N N N 5.240 -1.954 -0.538 -3.288 -2.927 0.416 OAD Z78 7 Z78 FAE FAE F 0 1 N N N -1.448 -0.579 -3.916 -4.004 0.731 -2.375 FAE Z78 8 Z78 CAF CAF C 0 1 Y N N -1.739 -3.610 -1.973 -5.006 3.046 0.235 CAF Z78 9 Z78 CAG CAG C 0 1 Y N N -0.552 -3.562 -1.224 -4.276 2.564 1.305 CAG Z78 10 Z78 CAH CAH C 0 1 Y N N -2.033 -2.581 -2.883 -4.915 2.431 -1.001 CAH Z78 11 Z78 CAI CAI C 0 1 Y N N 0.343 -2.486 -1.380 -3.452 1.467 1.145 CAI Z78 12 Z78 CAJ CAJ C 0 1 Y N N -5.269 -0.344 -0.356 5.558 1.495 -0.878 CAJ Z78 13 Z78 CAK CAK C 0 1 Y N N -4.394 0.670 -0.788 5.119 0.216 -1.147 CAK Z78 14 Z78 CAL CAL C 0 1 Y N N -3.435 -1.446 0.800 3.730 1.863 0.621 CAL Z78 15 Z78 CAM CAM C 0 1 N N N -1.177 -0.435 0.721 2.057 0.055 1.010 CAM Z78 16 Z78 CAN CAN C 0 1 N N N 4.116 -1.359 -1.181 -2.059 -3.594 0.119 CAN Z78 17 Z78 CAO CAO C 0 1 N N N 3.285 -0.567 -0.133 -1.078 -2.600 -0.507 CAO Z78 18 Z78 CAP CAP C 0 1 N N N 1.171 0.507 0.520 0.414 -1.766 1.369 CAP Z78 19 Z78 CAS CAS C 0 1 N N N 1.758 0.208 -1.778 -1.468 -0.445 0.562 CAS Z78 20 Z78 CAT CAT C 0 1 Y N N -4.802 -1.414 0.441 4.863 2.312 0.004 CAT Z78 21 Z78 CAU CAU C 0 1 Y N N -1.138 -1.505 -3.043 -4.093 1.332 -1.169 CAU Z78 22 Z78 CAV CAV C 0 1 N N N -0.301 0.569 0.242 1.655 -1.207 0.721 CAV Z78 23 Z78 CAW CAW C 0 1 Y N N 0.060 -1.431 -2.286 -3.357 0.846 -0.093 CAW Z78 24 Z78 CAX CAX C 0 1 N N N -0.867 1.610 -0.538 2.395 -2.000 -0.182 CAX Z78 25 Z78 CAY CAY C 0 1 Y N N -2.548 -0.429 0.382 3.266 0.569 0.364 CAY Z78 26 Z78 CAZ CAZ C 0 1 Y N N -3.036 0.634 -0.420 3.968 -0.262 -0.529 CAZ Z78 27 Z78 HN1 HN1 H 0 1 N N N -2.557 2.364 -1.384 3.994 -2.110 -1.392 HN1 Z78 28 Z78 HN3 HN3 H 0 1 N N N 0.681 0.083 -3.387 -2.703 -0.907 -0.963 HN3 Z78 29 Z78 HAA HAA H 0 1 N N N -5.718 -3.304 0.158 4.917 4.401 -0.429 HAA Z78 30 Z78 HAAA HAAA H 0 0 N N N -5.351 -2.884 1.865 5.086 3.996 1.296 HAAA Z78 31 Z78 HAAB HAAB H 0 0 N N N -6.724 -2.092 1.021 6.449 3.729 0.182 HAAB Z78 32 Z78 HAF HAF H 0 1 N N N -2.424 -4.436 -1.850 -5.652 3.901 0.364 HAF Z78 33 Z78 HAG HAG H 0 1 N N N -0.325 -4.354 -0.525 -4.350 3.047 2.269 HAG Z78 34 Z78 HAH HAH H 0 1 N N N -2.945 -2.615 -3.460 -5.487 2.809 -1.835 HAH Z78 35 Z78 HAI HAI H 0 1 N N N 1.256 -2.463 -0.803 -2.882 1.092 1.982 HAI Z78 36 Z78 HAJ HAJ H 0 1 N N N -6.311 -0.304 -0.637 6.451 1.865 -1.358 HAJ Z78 37 Z78 HAK HAK H 0 1 N N N -4.765 1.477 -1.403 5.666 -0.411 -1.834 HAK Z78 38 Z78 HAL HAL H 0 1 N N N -3.063 -2.261 1.403 3.195 2.505 1.306 HAL Z78 39 Z78 HAM HAM H 0 1 N N N -0.790 -1.218 1.356 1.497 0.669 1.700 HAM Z78 40 Z78 HAN HAN H 0 1 N N N 4.463 -0.674 -1.969 -1.633 -3.997 1.037 HAN Z78 41 Z78 HAO HAO H 0 1 N N N 3.915 0.276 0.186 -1.540 -2.132 -1.375 HAO Z78 42 Z78 HAOA HAOA H 0 0 N N N 3.075 -1.269 0.687 -0.175 -3.127 -0.815 HAOA Z78 43 Z78 HAP HAP H 0 1 N N N 1.301 -0.147 1.395 0.232 -1.251 2.312 HAP Z78 44 Z78 HAPA HAPA H 0 0 N N N 1.499 1.537 0.722 0.551 -2.831 1.557 HAPA Z78 45 Z78 H19 H19 H 0 1 N N N 5.750 -2.439 -1.176 -3.958 -3.498 0.816 H19 Z78 46 Z78 H20 H20 H 0 1 N N N 3.490 -2.145 -1.629 -2.248 -4.407 -0.582 H20 Z78 47 # 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 Z78 N1 CAX SING N N 1 Z78 N1 CAZ SING N N 2 Z78 N1 HN1 SING N N 3 Z78 N2 CAO SING N N 4 Z78 N2 CAP SING N N 5 Z78 N2 CAS SING N N 6 Z78 N3 CAS SING N N 7 Z78 N3 CAW SING N N 8 Z78 N3 HN3 SING N N 9 Z78 CAA CAT SING N N 10 Z78 CAA HAA SING N N 11 Z78 CAA HAAA SING N N 12 Z78 CAA HAAB SING N N 13 Z78 OAB CAS DOUB N N 14 Z78 OAC CAX DOUB N N 15 Z78 OAD CAN SING N N 16 Z78 FAE CAU SING N N 17 Z78 CAF CAG DOUB Y N 18 Z78 CAF CAH SING Y N 19 Z78 CAF HAF SING N N 20 Z78 CAG CAI SING Y N 21 Z78 CAG HAG SING N N 22 Z78 CAH CAU DOUB Y N 23 Z78 CAH HAH SING N N 24 Z78 CAI CAW DOUB Y N 25 Z78 CAI HAI SING N N 26 Z78 CAJ CAK DOUB Y N 27 Z78 CAJ CAT SING Y N 28 Z78 CAJ HAJ SING N N 29 Z78 CAK CAZ SING Y N 30 Z78 CAK HAK SING N N 31 Z78 CAL CAT DOUB Y N 32 Z78 CAL CAY SING Y N 33 Z78 CAL HAL SING N N 34 Z78 CAM CAV DOUB N N 35 Z78 CAM CAY SING N N 36 Z78 CAM HAM SING N N 37 Z78 CAN CAO SING N N 38 Z78 CAN HAN SING N N 39 Z78 CAO HAO SING N N 40 Z78 CAO HAOA SING N N 41 Z78 CAP CAV SING N N 42 Z78 CAP HAP SING N N 43 Z78 CAP HAPA SING N N 44 Z78 CAU CAW SING Y N 45 Z78 CAV CAX SING N N 46 Z78 CAY CAZ DOUB Y N 47 Z78 OAD H19 SING N N 48 Z78 CAN H20 SING N N 49 # 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 Z78 SMILES_CANONICAL CACTVS 3.352 "Cc1ccc2NC(=O)C(=Cc2c1)CN(CCO)C(=O)Nc3ccccc3F" Z78 SMILES CACTVS 3.352 "Cc1ccc2NC(=O)C(=Cc2c1)CN(CCO)C(=O)Nc3ccccc3F" Z78 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccc2c(c1)C=C(C(=O)N2)CN(CCO)C(=O)Nc3ccccc3F" Z78 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1ccc2c(c1)C=C(C(=O)N2)CN(CCO)C(=O)Nc3ccccc3F" Z78 InChI InChI 1.03 "InChI=1S/C20H20FN3O3/c1-13-6-7-17-14(10-13)11-15(19(26)22-17)12-24(8-9-25)20(27)23-18-5-3-2-4-16(18)21/h2-7,10-11,25H,8-9,12H2,1H3,(H,22,26)(H,23,27)" Z78 InChIKey InChI 1.03 IZEKTGGQNDYMPR-UHFFFAOYSA-N # 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 Z78 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "3-(2-fluorophenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]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 Z78 "Create component" 2010-02-25 RCSB Z78 "Modify aromatic_flag" 2011-06-04 RCSB Z78 "Modify descriptor" 2011-06-04 RCSB #