data_UDO # _chem_comp.id UDO _chem_comp.name "(S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H21 Cl F3 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-14 _chem_comp.pdbx_modified_date 2014-09-05 _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 459.891 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UDO _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 3ZG2 _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 UDO CAM CAM C 0 1 Y N N 15.570 9.947 -21.200 -4.309 -1.048 -0.259 CAM UDO 1 UDO CAO CAO C 0 1 Y N N 14.393 9.452 -21.740 -5.617 -0.757 -0.595 CAO UDO 2 UDO CBB CBB C 0 1 Y N N 13.422 10.320 -22.218 -6.187 0.436 -0.189 CBB UDO 3 UDO CBF CBF C 0 1 N N N 12.239 9.820 -22.756 -7.614 0.750 -0.557 CBF UDO 4 UDO FAC FAC F 0 1 N N N 11.921 8.673 -22.167 -8.470 0.270 0.441 FAC UDO 5 UDO FAD FAD F 0 1 N N N 12.392 9.603 -24.059 -7.770 2.135 -0.678 FAD UDO 6 UDO FAB FAB F 0 1 N N N 11.265 10.704 -22.564 -7.928 0.137 -1.774 FAB UDO 7 UDO CAP CAP C 0 1 Y N N 13.655 11.687 -22.148 -5.451 1.340 0.555 CAP UDO 8 UDO CAN CAN C 0 1 Y N N 14.834 12.191 -21.611 -4.143 1.055 0.894 CAN UDO 9 UDO CBA CBA C 0 1 Y N N 15.792 11.313 -21.127 -3.567 -0.142 0.487 CBA UDO 10 UDO NBE NBE N 0 1 N N N 16.952 11.736 -20.612 -2.244 -0.433 0.829 NBE UDO 11 UDO CAU CAU C 0 1 N N N 17.002 12.728 -19.515 -1.651 0.656 1.615 CAU UDO 12 UDO CAS CAS C 0 1 N N N 18.404 12.855 -18.916 -0.271 0.224 2.122 CAS UDO 13 UDO CAT CAT C 0 1 N N N 18.193 11.151 -21.153 -1.443 -0.724 -0.368 CAT UDO 14 UDO CAR CAR C 0 1 N N N 19.257 12.236 -21.260 -0.055 -1.213 0.057 CAR UDO 15 UDO NBD NBD N 0 1 N N N 19.436 12.944 -19.970 0.530 -0.221 0.971 NBD UDO 16 UDO CAW CAW C 0 1 N N N 20.562 13.647 -19.807 1.768 0.269 0.760 CAW UDO 17 UDO OAA OAA O 0 1 N N N 21.420 13.724 -20.677 2.235 1.087 1.524 OAA UDO 18 UDO CBC CBC C 0 1 N N S 20.758 14.387 -18.486 2.572 -0.201 -0.425 CBC UDO 19 UDO CAY CAY C 0 1 Y N N 22.104 14.352 -18.139 3.910 0.494 -0.432 CAY UDO 20 UDO CAK CAK C 0 1 Y N N 22.583 13.230 -17.481 4.317 1.197 -1.550 CAK UDO 21 UDO CAI CAI C 0 1 Y N N 23.920 13.135 -17.120 5.543 1.835 -1.557 CAI UDO 22 UDO CAX CAX C 0 1 Y N N 24.801 14.161 -17.427 6.363 1.769 -0.444 CAX UDO 23 UDO CLA CLA CL 0 0 N N N 26.455 14.031 -16.968 7.903 2.570 -0.452 CLA UDO 24 UDO CAJ CAJ C 0 1 Y N N 24.327 15.284 -18.090 5.955 1.065 0.675 CAJ UDO 25 UDO CAL CAL C 0 1 Y N N 22.989 15.375 -18.450 4.726 0.432 0.682 CAL UDO 26 UDO CAZ CAZ C 0 1 Y N N 20.291 15.693 -18.550 2.781 -1.691 -0.332 CAZ UDO 27 UDO CAH CAH C 0 1 Y N N 19.854 16.311 -19.713 2.510 -2.506 -1.420 CAH UDO 28 UDO CAF CAF C 0 1 Y N N 19.394 17.618 -19.699 2.716 -3.871 -1.289 CAF UDO 29 UDO CAG CAG C 0 1 Y N N 19.368 18.321 -18.509 3.182 -4.369 -0.087 CAG UDO 30 UDO NAV NAV N 0 1 Y N N 19.796 17.702 -17.338 3.429 -3.563 0.927 NAV UDO 31 UDO CAQ CAQ C 0 1 Y N N 20.261 16.392 -17.358 3.250 -2.260 0.836 CAQ UDO 32 UDO HAM HAM H 0 1 N N N 16.320 9.262 -20.833 -3.865 -1.981 -0.573 HAM UDO 33 UDO HAO HAO H 0 1 N N N 14.231 8.385 -21.789 -6.194 -1.461 -1.176 HAO UDO 34 UDO HAP HAP H 0 1 N N N 12.906 12.372 -22.518 -5.900 2.270 0.871 HAP UDO 35 UDO HAN HAN H 0 1 N N N 15.002 13.257 -21.571 -3.569 1.762 1.474 HAN UDO 36 UDO HAU1 HAU1 H 0 0 N N N 16.695 13.708 -19.909 -1.547 1.542 0.989 HAU1 UDO 37 UDO HAU2 HAU2 H 0 0 N N N 16.305 12.416 -18.723 -2.295 0.884 2.464 HAU2 UDO 38 UDO HAT1 HAT1 H 0 0 N N N 18.547 10.355 -20.482 -1.937 -1.497 -0.957 HAT1 UDO 39 UDO HAT2 HAT2 H 0 0 N N N 17.996 10.730 -22.150 -1.343 0.181 -0.967 HAT2 UDO 40 UDO HAS1 HAS1 H 0 0 N N N 18.447 13.762 -18.296 0.221 1.066 2.607 HAS1 UDO 41 UDO HAS2 HAS2 H 0 0 N N N 18.607 11.973 -18.290 -0.382 -0.597 2.830 HAS2 UDO 42 UDO HAR1 HAR1 H 0 0 N N N 20.212 11.774 -21.551 -0.145 -2.172 0.567 HAR1 UDO 43 UDO HAR2 HAR2 H 0 0 N N N 18.952 12.962 -22.028 0.581 -1.321 -0.822 HAR2 UDO 44 UDO HBC HBC H 0 1 N N N 20.182 13.842 -17.723 2.036 0.034 -1.344 HBC UDO 45 UDO HAK HAK H 0 1 N N N 21.908 12.420 -17.246 3.677 1.249 -2.418 HAK UDO 46 UDO HAL HAL H 0 1 N N N 22.634 16.249 -18.976 4.405 -0.114 1.557 HAL UDO 47 UDO HAI HAI H 0 1 N N N 24.275 12.259 -16.598 5.862 2.384 -2.431 HAI UDO 48 UDO HAJ HAJ H 0 1 N N N 25.003 16.092 -18.327 6.594 1.014 1.543 HAJ UDO 49 UDO HAH HAH H 0 1 N N N 19.873 15.764 -20.644 2.146 -2.089 -2.347 HAH UDO 50 UDO HAQ HAQ H 0 1 N N N 20.598 15.922 -16.446 3.468 -1.631 1.687 HAQ UDO 51 UDO HAF HAF H 0 1 N N N 19.058 18.085 -20.613 2.515 -4.536 -2.116 HAF UDO 52 UDO HAG HAG H 0 1 N N N 19.018 19.343 -18.488 3.345 -5.431 0.023 HAG UDO 53 # 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 UDO CAM CAO SING Y N 1 UDO CAM CBA DOUB Y N 2 UDO CAO CBB DOUB Y N 3 UDO CBB CBF SING N N 4 UDO CBB CAP SING Y N 5 UDO CBF FAC SING N N 6 UDO CBF FAD SING N N 7 UDO CBF FAB SING N N 8 UDO CAP CAN DOUB Y N 9 UDO CAN CBA SING Y N 10 UDO CBA NBE SING N N 11 UDO NBE CAU SING N N 12 UDO NBE CAT SING N N 13 UDO CAU CAS SING N N 14 UDO CAS NBD SING N N 15 UDO CAT CAR SING N N 16 UDO CAR NBD SING N N 17 UDO NBD CAW SING N N 18 UDO CAW OAA DOUB N N 19 UDO CAW CBC SING N N 20 UDO CBC CAY SING N N 21 UDO CBC CAZ SING N N 22 UDO CAY CAK SING Y N 23 UDO CAY CAL DOUB Y N 24 UDO CAK CAI DOUB Y N 25 UDO CAI CAX SING Y N 26 UDO CAX CLA SING N N 27 UDO CAX CAJ DOUB Y N 28 UDO CAJ CAL SING Y N 29 UDO CAZ CAH SING Y N 30 UDO CAZ CAQ DOUB Y N 31 UDO CAH CAF DOUB Y N 32 UDO CAF CAG SING Y N 33 UDO CAG NAV DOUB Y N 34 UDO NAV CAQ SING Y N 35 UDO CAM HAM SING N N 36 UDO CAO HAO SING N N 37 UDO CAP HAP SING N N 38 UDO CAN HAN SING N N 39 UDO CAU HAU1 SING N N 40 UDO CAU HAU2 SING N N 41 UDO CAT HAT1 SING N N 42 UDO CAT HAT2 SING N N 43 UDO CAS HAS1 SING N N 44 UDO CAS HAS2 SING N N 45 UDO CAR HAR1 SING N N 46 UDO CAR HAR2 SING N N 47 UDO CBC HBC SING N N 48 UDO CAK HAK SING N N 49 UDO CAL HAL SING N N 50 UDO CAI HAI SING N N 51 UDO CAJ HAJ SING N N 52 UDO CAH HAH SING N N 53 UDO CAQ HAQ SING N N 54 UDO CAF HAF SING N N 55 UDO CAG HAG SING N N 56 # 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 UDO SMILES ACDLabs 12.01 "O=C(N2CCN(c1ccc(cc1)C(F)(F)F)CC2)C(c3ccc(Cl)cc3)c4cccnc4" UDO InChI InChI 1.03 "InChI=1S/C24H21ClF3N3O/c25-20-7-3-17(4-8-20)22(18-2-1-11-29-16-18)23(32)31-14-12-30(13-15-31)21-9-5-19(6-10-21)24(26,27)28/h1-11,16,22H,12-15H2/t22-/m0/s1" UDO InChIKey InChI 1.03 OJFZYAQGMWSUID-QFIPXVFZSA-N UDO SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)[C@@H](c3ccc(Cl)cc3)c4cccnc4" UDO SMILES CACTVS 3.385 "FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)[CH](c3ccc(Cl)cc3)c4cccnc4" UDO SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cnc1)[C@H](c2ccc(cc2)Cl)C(=O)N3CCN(CC3)c4ccc(cc4)C(F)(F)F" UDO SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cnc1)C(c2ccc(cc2)Cl)C(=O)N3CCN(CC3)c4ccc(cc4)C(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 UDO "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-(4-chlorophenyl)-2-(pyridin-3-yl)-1-{4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}ethanone" UDO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UDO "Create component" 2012-12-14 EBI UDO "Modify name" 2012-12-17 EBI UDO "Initial release" 2013-09-25 RCSB UDO "Modify descriptor" 2014-09-05 RCSB #