data_GQQ # _chem_comp.id GQQ _chem_comp.name "~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]pyrazine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H44 N6 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-04 _chem_comp.pdbx_modified_date 2019-01-25 _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 588.762 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GQQ _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 6HTP _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 GQQ C4 C1 C 0 1 Y N N 56.642 -133.821 33.060 7.824 -2.006 1.173 C4 GQQ 1 GQQ C6 C2 C 0 1 Y N N 58.394 -135.354 33.630 6.774 -0.342 -0.003 C6 GQQ 2 GQQ C7 C3 C 0 1 N N N 59.599 -135.564 34.292 5.539 0.237 -0.583 C7 GQQ 3 GQQ C10 C4 C 0 1 N N N 61.302 -134.378 36.732 1.966 -0.269 -0.086 C10 GQQ 4 GQQ C13 C5 C 0 1 N N N 62.842 -135.686 39.727 -1.638 0.317 0.100 C13 GQQ 5 GQQ C15 C6 C 0 1 N N S 63.674 -135.370 42.030 -4.073 0.389 0.126 C15 GQQ 6 GQQ C17 C7 C 0 1 Y N N 64.266 -132.992 42.201 -4.897 -1.946 0.259 C17 GQQ 7 GQQ C20 C8 C 0 1 Y N N 65.370 -130.689 41.006 -4.399 -4.553 -0.512 C20 GQQ 8 GQQ C21 C9 C 0 1 N N N 65.942 -129.587 40.370 -4.128 -5.975 -0.932 C21 GQQ 9 GQQ C24 C10 C 0 1 Y N N 64.951 -133.061 40.970 -5.413 -2.425 -0.930 C24 GQQ 10 GQQ C26 C11 C 0 1 N N N 61.864 -136.703 43.271 -3.385 2.767 -0.213 C26 GQQ 11 GQQ C28 C12 C 0 1 N N N 61.314 -139.424 42.051 -2.468 5.387 -0.698 C28 GQQ 12 GQQ C18 C13 C 0 1 Y N N 64.155 -131.740 42.821 -4.128 -2.769 1.061 C18 GQQ 13 GQQ C19 C14 C 0 1 Y N N 64.702 -130.596 42.238 -3.879 -4.072 0.675 C19 GQQ 14 GQQ N22 N1 N 0 1 N N N 65.076 -128.415 40.379 -5.179 -6.852 -0.401 N22 GQQ 15 GQQ C23 C15 C 0 1 Y N N 65.490 -131.926 40.385 -5.160 -3.727 -1.318 C23 GQQ 16 GQQ C16 C16 C 0 1 N N N 63.696 -134.060 42.877 -5.169 -0.524 0.680 C16 GQQ 17 GQQ C25 C17 C 0 1 N N N 63.353 -136.636 42.858 -4.414 1.846 0.446 C25 GQQ 18 GQQ S27 S1 S 0 1 N N N 61.229 -138.405 43.511 -3.789 4.494 0.166 S27 GQQ 19 GQQ O29 O1 O 0 1 N N N 59.761 -138.291 43.923 -5.030 4.815 -0.449 O29 GQQ 20 GQQ O30 O2 O 0 1 N N N 61.992 -139.114 44.612 -3.635 4.699 1.564 O30 GQQ 21 GQQ N14 N2 N 0 1 N N N 62.675 -135.234 40.973 -2.790 0.041 0.742 N14 GQQ 22 GQQ O31 O3 O 0 1 N N N 63.822 -136.296 39.299 -1.663 0.853 -0.988 O31 GQQ 23 GQQ C12 C18 C 0 1 N N S 61.584 -135.487 38.907 -0.318 -0.041 0.733 C12 GQQ 24 GQQ C32 C19 C 0 1 N N N 60.730 -136.726 39.279 -0.179 0.689 2.070 C32 GQQ 25 GQQ C33 C20 C 0 1 N N N 59.420 -136.873 38.476 1.102 0.231 2.771 C33 GQQ 26 GQQ C38 C21 C 0 1 N N N 58.653 -138.090 39.031 1.305 1.050 4.047 C38 GQQ 27 GQQ C34 C22 C 0 1 N N N 58.566 -135.588 38.567 0.984 -1.252 3.129 C34 GQQ 28 GQQ N11 N3 N 0 1 N N N 61.806 -135.398 37.453 0.775 0.358 -0.157 N11 GQQ 29 GQQ O39 O4 O 0 1 N N N 60.644 -133.450 37.198 2.104 -1.226 0.646 O39 GQQ 30 GQQ C9 C23 C 0 1 N N S 61.548 -134.456 35.233 3.126 0.219 -0.915 C9 GQQ 31 GQQ C40 C24 C 0 1 N N N 62.312 -133.255 34.680 2.897 -0.155 -2.381 C40 GQQ 32 GQQ C41 C25 C 0 1 N N N 63.784 -133.198 35.118 1.690 0.615 -2.921 C41 GQQ 33 GQQ C43 C26 C 0 1 N N N 64.414 -131.934 34.502 2.013 2.109 -2.959 C43 GQQ 34 GQQ C42 C27 C 0 1 N N N 64.550 -134.453 34.663 1.365 0.127 -4.335 C42 GQQ 35 GQQ N8 N4 N 0 1 N N N 60.252 -134.435 34.573 4.363 -0.405 -0.440 N8 GQQ 36 GQQ O44 O5 O 0 1 N N N 60.013 -136.695 34.563 5.587 1.290 -1.187 O44 GQQ 37 GQQ N6 N5 N 0 1 Y N N 57.849 -134.119 33.703 6.724 -1.494 0.659 N6 GQQ 38 GQQ C3 C28 C 0 1 Y N N 55.994 -134.822 32.317 9.034 -1.342 1.029 C3 GQQ 39 GQQ N2 N6 N 0 1 Y N N 56.563 -136.119 32.233 9.088 -0.194 0.377 N2 GQQ 40 GQQ C1 C29 C 0 1 Y N N 57.779 -136.381 32.894 7.990 0.326 -0.141 C1 GQQ 41 GQQ H1 H1 H 0 1 N N N 56.213 -132.832 33.134 7.783 -2.942 1.710 H1 GQQ 42 GQQ H2 H2 H 0 1 N N N 64.668 -135.499 41.577 -4.004 0.261 -0.954 H2 GQQ 43 GQQ H3 H3 H 0 1 N N N 66.157 -129.857 39.325 -4.119 -6.036 -2.020 H3 GQQ 44 GQQ H4 H4 H 0 1 N N N 66.881 -129.334 40.884 -3.160 -6.290 -0.543 H4 GQQ 45 GQQ H5 H5 H 0 1 N N N 65.057 -134.015 40.475 -6.014 -1.782 -1.556 H5 GQQ 46 GQQ H6 H6 H 0 1 N N N 61.743 -136.153 44.216 -2.391 2.534 0.169 H6 GQQ 47 GQQ H7 H7 H 0 1 N N N 61.266 -136.219 42.485 -3.404 2.618 -1.293 H7 GQQ 48 GQQ H8 H8 H 0 1 N N N 60.916 -140.424 42.278 -2.513 5.161 -1.764 H8 GQQ 49 GQQ H9 H9 H 0 1 N N N 60.718 -138.965 41.249 -2.595 6.459 -0.548 H9 GQQ 50 GQQ H10 H10 H 0 1 N N N 62.361 -139.511 41.725 -1.501 5.077 -0.302 H10 GQQ 51 GQQ H11 H11 H 0 1 N N N 63.638 -131.659 43.766 -3.722 -2.393 1.988 H11 GQQ 52 GQQ H12 H12 H 0 1 N N N 64.612 -129.641 42.733 -3.285 -4.718 1.305 H12 GQQ 53 GQQ H13 H13 H 0 1 N N N 65.534 -127.658 39.912 -5.019 -7.812 -0.669 H13 GQQ 54 GQQ H14 H14 H 0 1 N N N 64.221 -128.629 39.907 -5.251 -6.764 0.602 H14 GQQ 55 GQQ H16 H16 H 0 1 N N N 66.007 -132.004 39.440 -5.563 -4.102 -2.248 H16 GQQ 56 GQQ H17 H17 H 0 1 N N N 62.662 -133.796 43.143 -5.178 -0.462 1.768 H17 GQQ 57 GQQ H18 H18 H 0 1 N N N 64.275 -134.244 43.794 -6.136 -0.208 0.290 H18 GQQ 58 GQQ H19 H19 H 0 1 N N N 63.593 -137.524 42.255 -5.408 2.079 0.064 H19 GQQ 59 GQQ H20 H20 H 0 1 N N N 63.973 -136.631 43.767 -4.395 1.995 1.526 H20 GQQ 60 GQQ H21 H21 H 0 1 N N N 61.815 -134.775 41.195 -2.770 -0.387 1.612 H21 GQQ 61 GQQ H22 H22 H 0 1 N N N 61.064 -134.583 39.258 -0.275 -1.117 0.900 H22 GQQ 62 GQQ H23 H23 H 0 1 N N N 60.472 -136.656 40.346 -0.132 1.764 1.894 H23 GQQ 63 GQQ H24 H24 H 0 1 N N N 61.339 -137.626 39.108 -1.039 0.461 2.700 H24 GQQ 64 GQQ H25 H25 H 0 1 N N N 59.669 -137.060 37.421 1.952 0.377 2.105 H25 GQQ 65 GQQ H26 H26 H 0 1 N N N 59.284 -138.988 38.954 2.218 0.723 4.546 H26 GQQ 66 GQQ H27 H27 H 0 1 N N N 58.397 -137.912 40.086 1.389 2.106 3.792 H27 GQQ 67 GQQ H28 H28 H 0 1 N N N 57.731 -138.238 38.450 0.455 0.903 4.713 H28 GQQ 68 GQQ H29 H29 H 0 1 N N N 59.137 -134.738 38.165 0.839 -1.835 2.220 H29 GQQ 69 GQQ H30 H30 H 0 1 N N N 57.643 -135.719 37.982 1.896 -1.578 3.629 H30 GQQ 70 GQQ H31 H31 H 0 1 N N N 58.309 -135.392 39.619 0.133 -1.398 3.795 H31 GQQ 71 GQQ H32 H32 H 0 1 N N N 62.340 -136.107 36.993 0.642 1.074 -0.798 H32 GQQ 72 GQQ H33 H33 H 0 1 N N N 62.091 -135.382 34.993 3.207 1.302 -0.825 H33 GQQ 73 GQQ H34 H34 H 0 1 N N N 61.812 -132.338 35.025 3.782 0.102 -2.964 H34 GQQ 74 GQQ H35 H35 H 0 1 N N N 62.279 -133.299 33.581 2.709 -1.226 -2.458 H35 GQQ 75 GQQ H36 H36 H 0 1 N N N 63.831 -133.125 36.215 0.831 0.445 -2.272 H36 GQQ 76 GQQ H37 H37 H 0 1 N N N 63.857 -131.046 34.836 1.130 2.665 -3.274 H37 GQQ 77 GQQ H38 H38 H 0 1 N N N 65.462 -131.852 34.826 2.316 2.441 -1.966 H38 GQQ 78 GQQ H39 H39 H 0 1 N N N 64.373 -132.002 33.405 2.825 2.288 -3.665 H39 GQQ 79 GQQ H40 H40 H 0 1 N N N 64.090 -135.346 35.110 1.135 -0.938 -4.308 H40 GQQ 80 GQQ H41 H41 H 0 1 N N N 64.510 -134.530 33.566 0.505 0.675 -4.720 H41 GQQ 81 GQQ H42 H42 H 0 1 N N N 65.599 -134.380 34.987 2.224 0.297 -4.984 H42 GQQ 82 GQQ H43 H43 H 0 1 N N N 59.842 -133.557 34.325 4.335 -1.280 -0.021 H43 GQQ 83 GQQ H44 H44 H 0 1 N N N 55.065 -134.605 31.811 9.934 -1.764 1.452 H44 GQQ 84 GQQ H45 H45 H 0 1 N N N 58.233 -137.359 32.836 8.035 1.264 -0.674 H45 GQQ 85 # 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 GQQ N2 C3 DOUB Y N 1 GQQ N2 C1 SING Y N 2 GQQ C3 C4 SING Y N 3 GQQ C1 C6 DOUB Y N 4 GQQ C4 N6 DOUB Y N 5 GQQ C6 N6 SING Y N 6 GQQ C6 C7 SING N N 7 GQQ C7 O44 DOUB N N 8 GQQ C7 N8 SING N N 9 GQQ C43 C41 SING N N 10 GQQ N8 C9 SING N N 11 GQQ C42 C41 SING N N 12 GQQ C40 C41 SING N N 13 GQQ C40 C9 SING N N 14 GQQ C9 C10 SING N N 15 GQQ C10 O39 DOUB N N 16 GQQ C10 N11 SING N N 17 GQQ N11 C12 SING N N 18 GQQ C33 C34 SING N N 19 GQQ C33 C38 SING N N 20 GQQ C33 C32 SING N N 21 GQQ C12 C32 SING N N 22 GQQ C12 C13 SING N N 23 GQQ O31 C13 DOUB N N 24 GQQ C13 N14 SING N N 25 GQQ C21 N22 SING N N 26 GQQ C21 C20 SING N N 27 GQQ C23 C24 DOUB Y N 28 GQQ C23 C20 SING Y N 29 GQQ C24 C17 SING Y N 30 GQQ N14 C15 SING N N 31 GQQ C20 C19 DOUB Y N 32 GQQ C15 C25 SING N N 33 GQQ C15 C16 SING N N 34 GQQ C28 S27 SING N N 35 GQQ C17 C18 DOUB Y N 36 GQQ C17 C16 SING N N 37 GQQ C19 C18 SING Y N 38 GQQ C25 C26 SING N N 39 GQQ C26 S27 SING N N 40 GQQ S27 O29 DOUB N N 41 GQQ S27 O30 DOUB N N 42 GQQ C4 H1 SING N N 43 GQQ C15 H2 SING N N 44 GQQ C21 H3 SING N N 45 GQQ C21 H4 SING N N 46 GQQ C24 H5 SING N N 47 GQQ C26 H6 SING N N 48 GQQ C26 H7 SING N N 49 GQQ C28 H8 SING N N 50 GQQ C28 H9 SING N N 51 GQQ C28 H10 SING N N 52 GQQ C18 H11 SING N N 53 GQQ C19 H12 SING N N 54 GQQ N22 H13 SING N N 55 GQQ N22 H14 SING N N 56 GQQ C23 H16 SING N N 57 GQQ C16 H17 SING N N 58 GQQ C16 H18 SING N N 59 GQQ C25 H19 SING N N 60 GQQ C25 H20 SING N N 61 GQQ N14 H21 SING N N 62 GQQ C12 H22 SING N N 63 GQQ C32 H23 SING N N 64 GQQ C32 H24 SING N N 65 GQQ C33 H25 SING N N 66 GQQ C38 H26 SING N N 67 GQQ C38 H27 SING N N 68 GQQ C38 H28 SING N N 69 GQQ C34 H29 SING N N 70 GQQ C34 H30 SING N N 71 GQQ C34 H31 SING N N 72 GQQ N11 H32 SING N N 73 GQQ C9 H33 SING N N 74 GQQ C40 H34 SING N N 75 GQQ C40 H35 SING N N 76 GQQ C41 H36 SING N N 77 GQQ C43 H37 SING N N 78 GQQ C43 H38 SING N N 79 GQQ C43 H39 SING N N 80 GQQ C42 H40 SING N N 81 GQQ C42 H41 SING N N 82 GQQ C42 H42 SING N N 83 GQQ N8 H43 SING N N 84 GQQ C3 H44 SING N N 85 GQQ C1 H45 SING 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 GQQ InChI InChI 1.03 "InChI=1S/C29H44N6O5S/c1-19(2)14-24(34-28(37)25(15-20(3)4)35-29(38)26-18-31-11-12-32-26)27(36)33-23(10-13-41(5,39)40)16-21-6-8-22(17-30)9-7-21/h6-9,11-12,18-20,23-25H,10,13-17,30H2,1-5H3,(H,33,36)(H,34,37)(H,35,38)/t23-,24+,25+/m1/s1" GQQ InChIKey InChI 1.03 COXIIRGPLZWLTL-DSITVLBTSA-N GQQ SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2" GQQ SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)c1cnccn1)C(=O)N[CH](CC[S](C)(=O)=O)Cc2ccc(CN)cc2" GQQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)c2cnccn2" GQQ SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)c2cnccn2" # 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 GQQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]pyrazine-2-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 GQQ "Create component" 2018-10-04 EBI GQQ "Initial release" 2019-01-30 RCSB #