data_MQQ # _chem_comp.id MQQ _chem_comp.name "N-[(1S)-1-[({(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}AMINO)CARBONYL]-3-(PHENYLSULFONYL)PROPYL]MORPHOLINE-4-CARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H39 N3 O7 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-03-13 _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 641.798 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MQQ _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 2G6D _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 MQQ N3 N3 N 0 1 N N N 34.108 4.133 49.978 -0.826 -4.118 -1.493 N3 MQQ 1 MQQ O6 O6 O 0 1 N N N 32.363 1.794 50.023 -2.317 -6.287 -2.401 O6 MQQ 2 MQQ C2 C2 C 0 1 N N N 33.635 3.491 51.254 -1.309 -5.126 -0.534 C2 MQQ 3 MQQ C3 C3 C 0 1 N N N 32.339 2.710 51.113 -2.584 -5.756 -1.104 C3 MQQ 4 MQQ C4 C4 C 0 1 N N N 33.871 3.298 48.741 -0.767 -4.505 -2.913 C4 MQQ 5 MQQ C5 C5 C 0 1 N N N 32.577 2.502 48.776 -2.084 -5.189 -3.281 C5 MQQ 6 MQQ C11 C11 C 0 1 N N N 34.599 5.382 49.941 -0.458 -2.886 -1.088 C11 MQQ 7 MQQ O1 O1 O 0 1 N N N 34.884 5.959 50.987 -0.169 -2.037 -1.909 O1 MQQ 8 MQQ N1 N1 N 0 1 N N N 34.910 5.932 48.772 -0.410 -2.596 0.228 N1 MQQ 9 MQQ CA CA C 0 1 N N S 35.412 7.292 48.701 -0.122 -1.228 0.666 CA MQQ 10 MQQ CB CB C 0 1 N N N 35.587 7.712 47.251 1.251 -0.804 0.143 CB MQQ 11 MQQ CG CG C 0 1 N N N 36.365 6.736 46.421 2.333 -1.671 0.789 CG MQQ 12 MQQ SD SD S 0 1 N N N 38.142 7.107 46.503 3.962 -1.168 0.170 SD MQQ 13 MQQ CE CE C 0 1 Y N N 38.847 5.834 45.523 5.065 -2.257 1.008 CE MQQ 14 MQQ C C C 0 1 N N N 34.327 8.147 49.330 -1.176 -0.296 0.126 C MQQ 15 MQQ O O O 0 1 N N N 33.161 8.023 48.968 -1.851 -0.629 -0.825 O MQQ 16 MQQ O2 O2 O 0 1 N N N 38.591 6.934 47.842 4.139 -1.529 -1.193 O2 MQQ 17 MQQ O3 O3 O 0 1 N N N 38.389 8.323 45.807 4.340 0.108 0.668 O3 MQQ 18 MQQ CD1 CD1 C 0 1 Y N N 39.277 4.634 46.106 5.599 -1.894 2.230 CD1 MQQ 19 MQQ CD2 CD2 C 0 1 Y N N 38.853 5.953 44.118 5.400 -3.472 0.441 CD2 MQQ 20 MQQ CX1 CX1 C 0 1 Y N N 39.691 3.585 45.311 6.460 -2.750 2.890 CX1 MQQ 21 MQQ CX2 CX2 C 0 1 Y N N 39.267 4.899 43.325 6.265 -4.327 1.098 CX2 MQQ 22 MQQ CZ CZ C 0 1 Y N N 39.685 3.715 43.918 6.795 -3.966 2.323 CZ MQQ 23 MQQ CM CM C 0 1 N N N 35.201 11.975 51.224 -0.747 3.649 -0.186 CM MQQ 24 MQQ N2 N2 N 0 1 N N N 34.706 9.065 50.212 -1.371 0.907 0.702 N2 MQQ 25 MQQ CA1 CA1 C 0 1 N N S 33.726 9.972 50.784 -2.399 1.811 0.181 CA1 MQQ 26 MQQ CB3 CB3 C 0 1 N N N 33.645 9.766 52.300 -3.752 1.457 0.801 CB3 MQQ 27 MQQ CG1 CG1 C 0 1 Y N N 32.804 8.250 54.154 -5.506 -0.290 0.955 CG1 MQQ 28 MQQ CDB 1CD1 C 0 1 Y N N 31.602 8.754 54.661 -6.675 0.027 0.290 CDB MQQ 29 MQQ CDC 1CD2 C 0 1 Y N N 33.716 7.625 55.020 -5.558 -0.932 2.178 CDC MQQ 30 MQQ CE1 CE1 C 0 1 Y N N 31.317 8.638 56.019 -7.898 -0.292 0.851 CE1 MQQ 31 MQQ CE2 CE2 C 0 1 Y N N 33.423 7.513 56.372 -6.781 -1.248 2.741 CE2 MQQ 32 MQQ CZ1 CZ1 C 0 1 Y N N 32.224 8.021 56.869 -7.950 -0.930 2.077 CZ1 MQQ 33 MQQ CB2 CB2 C 0 1 N N N 33.125 8.387 52.681 -4.173 0.059 0.344 CB2 MQQ 34 MQQ CT CT C 0 1 N N N 34.018 11.441 50.433 -2.037 3.254 0.536 CT MQQ 35 MQQ C1 C1 C 0 1 Y N N 32.982 11.665 56.179 3.500 6.069 -2.092 C1 MQQ 36 MQQ C21 C21 C 0 1 Y N N 34.356 11.833 56.301 3.558 5.571 -0.803 C21 MQQ 37 MQQ C31 C31 C 0 1 Y N N 35.117 12.227 55.195 2.393 5.359 -0.091 C31 MQQ 38 MQQ C41 C41 C 0 1 Y N N 34.502 12.445 53.949 1.168 5.636 -0.670 C41 MQQ 39 MQQ C51 C51 C 0 1 Y N N 33.112 12.271 53.848 1.110 6.135 -1.958 C51 MQQ 40 MQQ C6 C6 C 0 1 Y N N 32.360 11.887 54.954 2.276 6.351 -2.669 C6 MQQ 41 MQQ S1 S1 S 0 1 N N N 35.391 13.130 52.608 -0.317 5.360 0.236 S1 MQQ 42 MQQ O11 O11 O 0 1 N N N 36.761 13.089 53.003 -1.221 6.286 -0.351 O11 MQQ 43 MQQ O21 O21 O 0 1 N N N 34.832 14.401 52.336 0.111 5.475 1.586 O21 MQQ 44 MQQ H21A 1H2 H 0 0 N N N 33.442 4.305 51.969 -0.549 -5.896 -0.396 H21A MQQ 45 MQQ H22 2H2 H 0 1 N N N 34.416 2.794 51.592 -1.529 -4.650 0.421 H22 MQQ 46 MQQ H31A 1H3 H 0 0 N N N 32.199 2.127 52.035 -2.920 -6.557 -0.446 H31A MQQ 47 MQQ H32 2H3 H 0 1 N N N 31.519 3.425 50.947 -3.363 -4.996 -1.177 H32 MQQ 48 MQQ H41 1H4 H 0 1 N N N 34.695 2.572 48.680 -0.627 -3.619 -3.533 H41 MQQ 49 MQQ H42 2H4 H 0 1 N N N 33.831 3.975 47.875 0.062 -5.196 -3.066 H42 MQQ 50 MQQ H51A 1H5 H 0 0 N N N 31.751 3.220 48.665 -2.031 -5.551 -4.308 H51A MQQ 51 MQQ H52 2H5 H 0 1 N N N 32.609 1.761 47.964 -2.899 -4.472 -3.191 H52 MQQ 52 MQQ HN1 HN1 H 0 1 N N N 34.797 5.403 47.931 -0.566 -3.293 0.884 HN1 MQQ 53 MQQ HA HA H 0 1 N N N 36.384 7.392 49.206 -0.125 -1.188 1.755 HA MQQ 54 MQQ HB1 1HB H 0 1 N N N 36.157 8.653 47.257 1.283 -0.929 -0.939 HB1 MQQ 55 MQQ HB2 2HB H 0 1 N N N 34.587 7.815 46.805 1.428 0.243 0.393 HB2 MQQ 56 MQQ HG1 1HG H 0 1 N N N 36.033 6.813 45.375 2.302 -1.546 1.872 HG1 MQQ 57 MQQ HG2 2HG H 0 1 N N N 36.191 5.719 46.802 2.157 -2.718 0.539 HG2 MQQ 58 MQQ HD1 HD1 H 0 1 N N N 39.284 4.530 47.181 5.337 -0.944 2.673 HD1 MQQ 59 MQQ HD2 HD2 H 0 1 N N N 38.531 6.875 43.657 4.986 -3.754 -0.516 HD2 MQQ 60 MQQ HX1 HX1 H 0 1 N N N 40.020 2.662 45.765 6.874 -2.469 3.847 HX1 MQQ 61 MQQ HX2 HX2 H 0 1 N N N 39.265 4.996 42.249 6.527 -5.276 0.656 HX2 MQQ 62 MQQ HZ HZ H 0 1 N N N 40.007 2.890 43.300 7.470 -4.634 2.837 HZ MQQ 63 MQQ HM1 1HM H 0 1 N N N 35.558 12.666 50.446 0.060 2.985 0.124 HM1 MQQ 64 MQQ HM2 2HM H 0 1 N N N 35.628 11.051 51.642 -0.893 3.566 -1.262 HM2 MQQ 65 MQQ HN2 HN2 H 0 1 N N N 35.666 9.132 50.482 -0.831 1.173 1.463 HN2 MQQ 66 MQQ HA1 HA1 H 0 1 N N N 32.747 9.736 50.341 -2.458 1.707 -0.903 HA1 MQQ 67 MQQ HB31 1HB3 H 0 0 N N N 32.940 10.510 52.700 -3.669 1.474 1.888 HB31 MQQ 68 MQQ HB32 2HB3 H 0 0 N N N 34.655 9.884 52.720 -4.499 2.184 0.483 HB32 MQQ 69 MQQ HCD1 HCD1 H 0 0 N N N 30.895 9.233 54.000 -6.634 0.526 -0.667 HCD1 MQQ 70 MQQ HCD2 HCD2 H 0 0 N N N 34.645 7.232 54.634 -4.644 -1.181 2.697 HCD2 MQQ 71 MQQ HE1 HE1 H 0 1 N N N 30.389 9.028 56.411 -8.811 -0.044 0.332 HE1 MQQ 72 MQQ HE2 HE2 H 0 1 N N N 34.124 7.032 57.039 -6.822 -1.746 3.699 HE2 MQQ 73 MQQ HZ1 HZ1 H 0 1 N N N 31.999 7.934 57.922 -8.905 -1.179 2.515 HZ1 MQQ 74 MQQ HB21 1HB2 H 0 0 N N N 33.921 7.663 52.452 -4.256 0.042 -0.743 HB21 MQQ 75 MQQ HB22 2HB2 H 0 0 N N N 32.204 8.198 52.110 -3.426 -0.668 0.663 HB22 MQQ 76 MQQ HT1 1HT H 0 1 N N N 34.261 11.501 49.362 -2.844 3.918 0.227 HT1 MQQ 77 MQQ HT2 2HT H 0 1 N N N 33.130 12.046 50.670 -1.891 3.337 1.613 HT2 MQQ 78 MQQ H1 H1 H 0 1 N N N 32.397 11.362 57.035 4.410 6.237 -2.647 H1 MQQ 79 MQQ H21 H21 H 0 1 N N N 34.838 11.659 57.252 4.514 5.350 -0.353 H21 MQQ 80 MQQ H31 H31 H 0 1 N N N 36.183 12.365 55.299 2.438 4.970 0.915 H31 MQQ 81 MQQ H51 H51 H 0 1 N N N 32.621 12.437 52.901 0.154 6.355 -2.409 H51 MQQ 82 MQQ H6 H6 H 0 1 N N N 31.291 11.761 54.862 2.230 6.740 -3.675 H6 MQQ 83 # 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 MQQ N3 C2 SING N N 1 MQQ N3 C4 SING N N 2 MQQ N3 C11 SING N N 3 MQQ O6 C3 SING N N 4 MQQ O6 C5 SING N N 5 MQQ C2 C3 SING N N 6 MQQ C2 H21A SING N N 7 MQQ C2 H22 SING N N 8 MQQ C3 H31A SING N N 9 MQQ C3 H32 SING N N 10 MQQ C4 C5 SING N N 11 MQQ C4 H41 SING N N 12 MQQ C4 H42 SING N N 13 MQQ C5 H51A SING N N 14 MQQ C5 H52 SING N N 15 MQQ C11 O1 DOUB N N 16 MQQ C11 N1 SING N N 17 MQQ N1 CA SING N N 18 MQQ N1 HN1 SING N N 19 MQQ CA CB SING N N 20 MQQ CA C SING N N 21 MQQ CA HA SING N N 22 MQQ CB CG SING N N 23 MQQ CB HB1 SING N N 24 MQQ CB HB2 SING N N 25 MQQ CG SD SING N N 26 MQQ CG HG1 SING N N 27 MQQ CG HG2 SING N N 28 MQQ SD CE SING N N 29 MQQ SD O2 DOUB N N 30 MQQ SD O3 DOUB N N 31 MQQ CE CD1 SING Y N 32 MQQ CE CD2 DOUB Y N 33 MQQ C O DOUB N N 34 MQQ C N2 SING N N 35 MQQ CD1 CX1 DOUB Y N 36 MQQ CD1 HD1 SING N N 37 MQQ CD2 CX2 SING Y N 38 MQQ CD2 HD2 SING N N 39 MQQ CX1 CZ SING Y N 40 MQQ CX1 HX1 SING N N 41 MQQ CX2 CZ DOUB Y N 42 MQQ CX2 HX2 SING N N 43 MQQ CZ HZ SING N N 44 MQQ CM CT SING N N 45 MQQ CM S1 SING N N 46 MQQ CM HM1 SING N N 47 MQQ CM HM2 SING N N 48 MQQ N2 CA1 SING N N 49 MQQ N2 HN2 SING N N 50 MQQ CA1 CB3 SING N N 51 MQQ CA1 CT SING N N 52 MQQ CA1 HA1 SING N N 53 MQQ CB3 CB2 SING N N 54 MQQ CB3 HB31 SING N N 55 MQQ CB3 HB32 SING N N 56 MQQ CG1 CDB DOUB Y N 57 MQQ CG1 CDC SING Y N 58 MQQ CG1 CB2 SING N N 59 MQQ CDB CE1 SING Y N 60 MQQ CDB HCD1 SING N N 61 MQQ CDC CE2 DOUB Y N 62 MQQ CDC HCD2 SING N N 63 MQQ CE1 CZ1 DOUB Y N 64 MQQ CE1 HE1 SING N N 65 MQQ CE2 CZ1 SING Y N 66 MQQ CE2 HE2 SING N N 67 MQQ CZ1 HZ1 SING N N 68 MQQ CB2 HB21 SING N N 69 MQQ CB2 HB22 SING N N 70 MQQ CT HT1 SING N N 71 MQQ CT HT2 SING N N 72 MQQ C1 C21 SING Y N 73 MQQ C1 C6 DOUB Y N 74 MQQ C1 H1 SING N N 75 MQQ C21 C31 DOUB Y N 76 MQQ C21 H21 SING N N 77 MQQ C31 C41 SING Y N 78 MQQ C31 H31 SING N N 79 MQQ C41 C51 DOUB Y N 80 MQQ C41 S1 SING N N 81 MQQ C51 C6 SING Y N 82 MQQ C51 H51 SING N N 83 MQQ C6 H6 SING N N 84 MQQ S1 O11 DOUB N N 85 MQQ S1 O21 DOUB N N 86 # 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 MQQ SMILES ACDLabs 10.04 "O=C(NC(C(=O)NC(CCS(=O)(=O)c1ccccc1)CCc2ccccc2)CCS(=O)(=O)c3ccccc3)N4CCOCC4" MQQ SMILES_CANONICAL CACTVS 3.341 "O=C(N[C@@H](CCc1ccccc1)CC[S](=O)(=O)c2ccccc2)[C@H](CC[S](=O)(=O)c3ccccc3)NC(=O)N4CCOCC4" MQQ SMILES CACTVS 3.341 "O=C(N[CH](CCc1ccccc1)CC[S](=O)(=O)c2ccccc2)[CH](CC[S](=O)(=O)c3ccccc3)NC(=O)N4CCOCC4" MQQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC[C@@H](CCS(=O)(=O)c2ccccc2)NC(=O)[C@H](CCS(=O)(=O)c3ccccc3)NC(=O)N4CCOCC4" MQQ SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCC(CCS(=O)(=O)c2ccccc2)NC(=O)C(CCS(=O)(=O)c3ccccc3)NC(=O)N4CCOCC4" MQQ InChI InChI 1.03 "InChI=1S/C32H39N3O7S2/c36-31(30(34-32(37)35-20-22-42-23-21-35)19-25-44(40,41)29-14-8-3-9-15-29)33-27(17-16-26-10-4-1-5-11-26)18-24-43(38,39)28-12-6-2-7-13-28/h1-15,27,30H,16-25H2,(H,33,36)(H,34,37)/t27-,30-/m0/s1" MQQ InChIKey InChI 1.03 UBNUVKZLXUKEGC-FIBWVYCGSA-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 MQQ "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1S)-1-({(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}carbamoyl)-3-(phenylsulfonyl)propyl]morpholine-4-carboxamide" MQQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S)-1-oxo-1-[[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]-4-(phenylsulfonyl)butan-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 MQQ "Create component" 2006-03-13 RCSB MQQ "Modify descriptor" 2011-06-04 RCSB #