data_GNQ # _chem_comp.id GNQ _chem_comp.name "N-[(1R)-1-[(BENZYLSULFONYL)METHYL]-2-{[(1S)-1-METHYL-2-{[4-(TRIFLUOROMETHOXY)PHENYL]AMINO}ETHYL]AMINO}-2-OXOETHYL]MORPHOLINE-4-CARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H31 F3 N4 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-06-28 _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 572.597 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GNQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2HH5 _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 GNQ O5 O5 O 0 1 N N N 10.685 10.480 -29.662 4.076 -1.318 -0.359 O5 GNQ 1 GNQ S S S 0 1 N N N 9.758 11.116 -28.728 2.733 -1.706 -0.616 S GNQ 2 GNQ O4 O4 O 0 1 N N N 9.039 10.159 -27.962 2.364 -2.137 -1.919 O4 GNQ 3 GNQ C17 C17 C 0 1 N N N 8.665 12.089 -29.614 2.245 -2.975 0.586 C17 GNQ 4 GNQ C18 C18 C 0 1 Y N N 7.805 11.390 -30.645 3.055 -4.224 0.353 C18 GNQ 5 GNQ C20 C20 C 0 1 Y N N 6.528 10.972 -30.324 2.589 -5.199 -0.509 C20 GNQ 6 GNQ C21 C21 C 0 1 Y N N 5.722 10.317 -31.254 3.334 -6.344 -0.725 C21 GNQ 7 GNQ C22 C22 C 0 1 Y N N 6.196 10.087 -32.525 4.540 -6.517 -0.072 C22 GNQ 8 GNQ C23 C23 C 0 1 Y N N 7.483 10.501 -32.860 5.003 -5.545 0.794 C23 GNQ 9 GNQ C19 C19 C 0 1 Y N N 8.291 11.149 -31.924 4.260 -4.399 1.007 C19 GNQ 10 GNQ C16 C16 C 0 1 N N N 10.696 12.170 -27.796 1.623 -0.367 -0.100 C16 GNQ 11 GNQ CA CA C 0 1 N N R 10.068 12.608 -26.449 1.851 0.855 -0.992 CA GNQ 12 GNQ N N N 0 1 N N N 9.011 13.625 -26.643 3.241 1.299 -0.867 N GNQ 13 GNQ C11 C11 C 0 1 N N N 8.209 13.972 -25.610 3.723 1.677 0.334 C11 GNQ 14 GNQ O3 O3 O 0 1 N N N 8.308 13.405 -24.498 3.034 1.561 1.329 O3 GNQ 15 GNQ N3 N3 N 0 1 N N N 7.265 14.926 -25.731 4.968 2.184 0.431 N3 GNQ 16 GNQ C15 C15 C 0 1 N N N 6.410 15.224 -24.549 5.777 2.461 -0.769 C15 GNQ 17 GNQ C14 C14 C 0 1 N N N 6.174 16.724 -24.454 6.380 3.862 -0.625 C14 GNQ 18 GNQ O2 O2 O 0 1 N N N 5.652 17.134 -25.723 7.123 3.941 0.592 O2 GNQ 19 GNQ C13 C13 C 0 1 N N N 6.671 17.096 -26.700 6.193 3.882 1.672 C13 GNQ 20 GNQ C12 C12 C 0 1 N N N 6.973 15.633 -26.980 5.569 2.489 1.740 C12 GNQ 21 GNQ C C C 0 1 N N N 11.154 13.164 -25.562 0.928 1.968 -0.564 C GNQ 22 GNQ O O O 0 1 N N N 11.713 14.224 -25.847 1.346 2.867 0.134 O GNQ 23 GNQ N2 N2 N 0 1 N N N 11.422 12.490 -24.418 -0.361 1.963 -0.956 N2 GNQ 24 GNQ C9 C9 C 0 1 N N S 12.431 12.916 -23.446 -1.257 3.044 -0.540 C9 GNQ 25 GNQ C10 C10 C 0 1 N N N 11.894 14.067 -22.593 -1.119 4.222 -1.508 C10 GNQ 26 GNQ C8 C8 C 0 1 N N N 12.738 11.782 -22.490 -2.702 2.542 -0.551 C8 GNQ 27 GNQ N1 N1 N 0 1 N N N 13.067 10.515 -23.168 -2.808 1.342 0.282 N1 GNQ 28 GNQ C7 C7 C 0 1 Y N N 13.282 9.486 -22.290 -4.042 0.697 0.427 C7 GNQ 29 GNQ C6 C6 C 0 1 Y N N 12.454 8.387 -22.340 -4.143 -0.440 1.217 C6 GNQ 30 GNQ C5 C5 C 0 1 Y N N 12.620 7.316 -21.473 -5.361 -1.076 1.360 C5 GNQ 31 GNQ C4 C4 C 0 1 Y N N 14.269 9.524 -21.295 -5.167 1.198 -0.214 C4 GNQ 32 GNQ C3 C3 C 0 1 Y N N 14.433 8.432 -20.415 -6.383 0.558 -0.075 C3 GNQ 33 GNQ C2 C2 C 0 1 Y N N 13.588 7.322 -20.506 -6.483 -0.579 0.714 C2 GNQ 34 GNQ O1 O1 O 0 1 N N N 13.676 6.223 -19.645 -7.681 -1.205 0.855 O1 GNQ 35 GNQ C1 C1 C 0 1 N N N 14.893 5.796 -19.046 -8.628 -0.465 0.080 C1 GNQ 36 GNQ F1 F1 F 0 1 N N N 15.217 6.734 -18.158 -8.227 -0.456 -1.260 F1 GNQ 37 GNQ F2 F2 F 0 1 N N N 14.769 4.587 -18.511 -9.887 -1.065 0.186 F2 GNQ 38 GNQ F3 F3 F 0 1 N N N 15.830 5.658 -19.953 -8.695 0.848 0.556 F3 GNQ 39 GNQ H171 1H17 H 0 0 N N N 9.295 12.787 -30.185 2.426 -2.607 1.596 H171 GNQ 40 GNQ H172 2H17 H 0 0 N N N 7.983 12.553 -28.886 1.186 -3.201 0.466 H172 GNQ 41 GNQ H20 H20 H 0 1 N N N 6.146 11.157 -29.331 1.647 -5.064 -1.019 H20 GNQ 42 GNQ H21 H21 H 0 1 N N N 4.730 9.992 -30.978 2.972 -7.103 -1.403 H21 GNQ 43 GNQ H22 H22 H 0 1 N N N 5.576 9.590 -33.256 5.120 -7.413 -0.239 H22 GNQ 44 GNQ H23 H23 H 0 1 N N N 7.860 10.319 -33.855 5.945 -5.681 1.304 H23 GNQ 45 GNQ H19 H19 H 0 1 N N N 9.289 11.461 -32.193 4.622 -3.639 1.684 H19 GNQ 46 GNQ H161 1H16 H 0 0 N N N 10.809 13.087 -28.393 1.829 -0.104 0.937 H161 GNQ 47 GNQ H162 2H16 H 0 0 N N N 11.643 11.658 -27.569 0.588 -0.697 -0.193 H162 GNQ 48 GNQ HA HA H 0 1 N N N 9.601 11.729 -25.980 1.645 0.592 -2.029 HA GNQ 49 GNQ HN HN H 0 1 N N N 8.889 14.056 -27.537 3.816 1.320 -1.649 HN GNQ 50 GNQ H151 1H15 H 0 0 N N N 6.915 14.875 -23.636 6.575 1.723 -0.852 H151 GNQ 51 GNQ H152 2H15 H 0 0 N N N 5.445 14.708 -24.657 5.145 2.422 -1.656 H152 GNQ 52 GNQ H141 1H14 H 0 0 N N N 7.106 17.258 -24.217 7.043 4.061 -1.467 H141 GNQ 53 GNQ H142 2H14 H 0 0 N N N 5.457 16.951 -23.651 5.580 4.602 -0.610 H142 GNQ 54 GNQ H131 1H13 H 0 0 N N N 7.571 17.617 -26.343 6.710 4.096 2.608 H131 GNQ 55 GNQ H132 2H13 H 0 0 N N N 6.335 17.597 -27.620 5.407 4.621 1.515 H132 GNQ 56 GNQ H121 1H12 H 0 0 N N N 6.096 15.171 -27.456 4.802 2.466 2.514 H121 GNQ 57 GNQ H122 2H12 H 0 0 N N N 7.845 15.565 -27.646 6.340 1.752 1.965 H122 GNQ 58 GNQ HN2 HN2 H 0 1 N N N 10.903 11.657 -24.227 -0.695 1.244 -1.515 HN2 GNQ 59 GNQ H9 H9 H 0 1 N N N 13.326 13.223 -24.007 -0.993 3.368 0.466 H9 GNQ 60 GNQ H101 1H10 H 0 0 N N N 10.924 14.398 -22.993 -1.384 3.898 -2.514 H101 GNQ 61 GNQ H102 2H10 H 0 0 N N N 12.606 14.905 -22.618 -1.786 5.026 -1.198 H102 GNQ 62 GNQ H103 3H10 H 0 0 N N N 11.765 13.726 -21.555 -0.090 4.580 -1.500 H103 GNQ 63 GNQ H81 1H8 H 0 1 N N N 11.832 11.606 -21.891 -3.360 3.317 -0.158 H81 GNQ 64 GNQ H82 2H8 H 0 1 N N N 13.602 12.076 -21.875 -2.995 2.301 -1.573 H82 GNQ 65 GNQ HN1 HN1 H 0 1 N N N 12.303 10.268 -23.763 -2.023 0.994 0.734 HN1 GNQ 66 GNQ H6 H6 H 0 1 N N N 11.658 8.358 -23.070 -3.269 -0.828 1.720 H6 GNQ 67 GNQ H5 H5 H 0 1 N N N 11.970 6.458 -21.564 -5.439 -1.961 1.974 H5 GNQ 68 GNQ H4 H4 H 0 1 N N N 14.906 10.391 -21.201 -5.089 2.083 -0.829 H4 GNQ 69 GNQ H3 H3 H 0 1 N N N 15.214 8.454 -19.669 -7.257 0.944 -0.578 H3 GNQ 70 # 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 GNQ O5 S DOUB N N 1 GNQ S O4 DOUB N N 2 GNQ S C17 SING N N 3 GNQ S C16 SING N N 4 GNQ C17 C18 SING N N 5 GNQ C17 H171 SING N N 6 GNQ C17 H172 SING N N 7 GNQ C18 C20 SING Y N 8 GNQ C18 C19 DOUB Y N 9 GNQ C20 C21 DOUB Y N 10 GNQ C20 H20 SING N N 11 GNQ C21 C22 SING Y N 12 GNQ C21 H21 SING N N 13 GNQ C22 C23 DOUB Y N 14 GNQ C22 H22 SING N N 15 GNQ C23 C19 SING Y N 16 GNQ C23 H23 SING N N 17 GNQ C19 H19 SING N N 18 GNQ C16 CA SING N N 19 GNQ C16 H161 SING N N 20 GNQ C16 H162 SING N N 21 GNQ CA N SING N N 22 GNQ CA C SING N N 23 GNQ CA HA SING N N 24 GNQ N C11 SING N N 25 GNQ N HN SING N N 26 GNQ C11 O3 DOUB N N 27 GNQ C11 N3 SING N N 28 GNQ N3 C15 SING N N 29 GNQ N3 C12 SING N N 30 GNQ C15 C14 SING N N 31 GNQ C15 H151 SING N N 32 GNQ C15 H152 SING N N 33 GNQ C14 O2 SING N N 34 GNQ C14 H141 SING N N 35 GNQ C14 H142 SING N N 36 GNQ O2 C13 SING N N 37 GNQ C13 C12 SING N N 38 GNQ C13 H131 SING N N 39 GNQ C13 H132 SING N N 40 GNQ C12 H121 SING N N 41 GNQ C12 H122 SING N N 42 GNQ C O DOUB N N 43 GNQ C N2 SING N N 44 GNQ N2 C9 SING N N 45 GNQ N2 HN2 SING N N 46 GNQ C9 C10 SING N N 47 GNQ C9 C8 SING N N 48 GNQ C9 H9 SING N N 49 GNQ C10 H101 SING N N 50 GNQ C10 H102 SING N N 51 GNQ C10 H103 SING N N 52 GNQ C8 N1 SING N N 53 GNQ C8 H81 SING N N 54 GNQ C8 H82 SING N N 55 GNQ N1 C7 SING N N 56 GNQ N1 HN1 SING N N 57 GNQ C7 C6 DOUB Y N 58 GNQ C7 C4 SING Y N 59 GNQ C6 C5 SING Y N 60 GNQ C6 H6 SING N N 61 GNQ C5 C2 DOUB Y N 62 GNQ C5 H5 SING N N 63 GNQ C4 C3 DOUB Y N 64 GNQ C4 H4 SING N N 65 GNQ C3 C2 SING Y N 66 GNQ C3 H3 SING N N 67 GNQ C2 O1 SING N N 68 GNQ O1 C1 SING N N 69 GNQ C1 F1 SING N N 70 GNQ C1 F2 SING N N 71 GNQ C1 F3 SING N N 72 # 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 GNQ SMILES ACDLabs 10.04 "O=C(NC(C(=O)NC(C)CNc1ccc(OC(F)(F)F)cc1)CS(=O)(=O)Cc2ccccc2)N3CCOCC3" GNQ SMILES_CANONICAL CACTVS 3.341 "C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](C[S](=O)(=O)Cc2ccccc2)NC(=O)N3CCOCC3" GNQ SMILES CACTVS 3.341 "C[CH](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[CH](C[S](=O)(=O)Cc2ccccc2)NC(=O)N3CCOCC3" GNQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](CNc1ccc(cc1)OC(F)(F)F)NC(=O)[C@H](CS(=O)(=O)Cc2ccccc2)NC(=O)N3CCOCC3" GNQ SMILES "OpenEye OEToolkits" 1.5.0 "CC(CNc1ccc(cc1)OC(F)(F)F)NC(=O)C(CS(=O)(=O)Cc2ccccc2)NC(=O)N3CCOCC3" GNQ InChI InChI 1.03 "InChI=1S/C25H31F3N4O6S/c1-18(15-29-20-7-9-21(10-8-20)38-25(26,27)28)30-23(33)22(31-24(34)32-11-13-37-14-12-32)17-39(35,36)16-19-5-3-2-4-6-19/h2-10,18,22,29H,11-17H2,1H3,(H,30,33)(H,31,34)/t18-,22-/m0/s1" GNQ InChIKey InChI 1.03 LIOLGHUQUQDMDF-AVRDEDQJSA-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 GNQ "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1R)-1-[(benzylsulfonyl)methyl]-2-{[(1S)-1-methyl-2-{[4-(trifluoromethoxy)phenyl]amino}ethyl]amino}-2-oxoethyl]morpholine-4-carboxamide" GNQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2R)-1-oxo-3-(phenylmethylsulfonyl)-1-[[(2S)-1-[[4-(trifluoromethoxy)phenyl]amino]propan-2-yl]amino]propan-2-yl]morpholine-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 GNQ "Create component" 2006-06-28 RCSB GNQ "Modify descriptor" 2011-06-04 RCSB #