data_QEG # _chem_comp.id QEG _chem_comp.name "N~2~-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-glutaminyl-L-alpha-glutamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H32 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 2011-09-30 _chem_comp.pdbx_modified_date 2012-06-15 _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 564.653 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QEG _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 3TSK _chem_comp.pdbx_subcomponent_list "03J GLN GLU NH2" _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 QEG O2 O2 O 0 1 N N N 9.657 26.225 4.504 -1.812 -0.499 -2.002 O2 03J 1 QEG S7 S7 S 0 1 Y N N 2.678 22.263 8.553 6.995 2.748 -0.495 S7 03J 2 QEG C11 C11 C 0 1 N N N 8.456 26.385 4.389 -1.519 -0.196 -0.865 C11 03J 3 QEG C12 C12 C 0 1 N N N 7.606 25.337 3.704 -0.086 0.113 -0.513 C12 03J 4 QEG C13 C13 C 0 1 N N N 7.619 24.010 4.455 0.787 -0.027 -1.761 C13 03J 5 QEG C14 C14 C 0 1 Y N N 5.096 24.253 4.537 3.060 -0.733 -0.988 C14 03J 6 QEG C15 C15 C 0 1 Y N N 4.969 22.699 6.821 3.998 1.870 -1.188 C15 03J 7 QEG C16 C16 C 0 1 Y N N 3.795 23.207 6.280 4.851 0.851 -0.762 C16 03J 8 QEG C17 C17 C 0 1 Y N N 3.862 23.991 5.133 4.372 -0.456 -0.664 C17 03J 9 QEG C18 C18 C 0 1 Y N N 2.502 22.897 6.967 6.257 1.155 -0.418 C18 03J 10 QEG C19 C19 C 0 1 Y N N 1.141 22.981 6.683 7.162 0.253 0.002 C19 03J 11 QEG C20 C20 C 0 1 Y N N 0.314 22.528 7.742 8.422 0.776 0.266 C20 03J 12 QEG C21 C21 C 0 1 Y N N -1.174 22.510 7.722 9.554 -0.060 0.738 C21 03J 13 QEG C22 C22 C 0 1 Y N N -1.847 21.383 8.170 10.796 0.520 0.986 C22 03J 14 QEG C23 C23 C 0 1 Y N N -3.234 21.351 8.170 11.845 -0.262 1.426 C23 03J 15 QEG C24 C24 C 0 1 Y N N -3.949 22.456 7.730 11.664 -1.619 1.620 C24 03J 16 QEG C25 C25 C 0 1 Y N N -3.276 23.587 7.289 10.433 -2.201 1.375 C25 03J 17 QEG C26 C26 C 0 1 Y N N -1.888 23.618 7.288 9.376 -1.427 0.941 C26 03J 18 QEG C27 C27 C 0 1 Y N N 6.269 23.737 5.084 2.219 0.283 -1.409 C27 03J 19 QEG C28 C28 C 0 1 Y N N 6.198 22.958 6.230 2.688 1.581 -1.509 C28 03J 20 QEG C29 C29 C 0 1 Y N N 0.997 22.089 8.876 8.534 2.102 0.058 C29 03J 21 QEG N2 N2 N 0 1 N N N 7.812 27.465 4.829 -2.474 -0.136 0.084 N GLN 22 QEG C7 C7 C 0 1 N N S 8.471 28.571 5.510 -3.866 -0.437 -0.258 CA GLN 23 QEG C6 C6 C 0 1 N N N 7.818 28.821 6.843 -4.784 0.257 0.715 C GLN 24 QEG O1 O1 O 0 1 N N N 6.700 28.390 7.064 -4.320 0.937 1.606 O GLN 25 QEG C8 C8 C 0 1 N N N 8.313 29.776 4.581 -4.095 -1.948 -0.185 CB GLN 26 QEG C9 C9 C 0 1 N N N 9.668 30.374 4.205 -3.255 -2.643 -1.258 CG GLN 27 QEG C10 C10 C 0 1 N N N 9.575 31.356 3.054 -3.479 -4.131 -1.186 CD GLN 28 QEG O4E O4E O 0 1 N N N 8.809 31.178 2.124 -4.237 -4.591 -0.358 OE1 GLN 29 QEG N4 N4 N 0 1 N N N 10.383 32.409 3.109 -2.839 -4.952 -2.042 NE2 GLN 30 QEG N1 N1 N 0 1 N N N 8.499 29.505 7.760 -6.120 0.124 0.594 N GLU 31 QEG C2 C2 C 0 1 N N S 7.894 29.752 9.065 -7.012 0.799 1.540 CA GLU 32 QEG C1 C1 C 0 1 N N N 6.660 30.603 8.954 -7.182 -0.058 2.769 C GLU 33 QEG O9 O9 O 0 1 N N N 6.605 31.531 8.168 -6.618 -1.129 2.844 O GLU 34 QEG C3 C3 C 0 1 N N N 8.856 30.325 10.089 -8.375 1.025 0.883 CB GLU 35 QEG C4 C4 C 0 1 N N N 8.871 29.791 11.311 -8.221 1.994 -0.290 CG GLU 36 QEG C5 C5 C 0 1 N N N 9.752 30.248 12.411 -9.564 2.217 -0.937 CD GLU 37 QEG O8E O8E O 0 1 N N N 9.807 29.556 13.447 -10.543 1.658 -0.504 OE1 GLU 38 QEG O8 O8 O 0 1 N N N 10.421 31.298 12.311 -9.671 3.037 -1.995 OE2 GLU 39 QEG N9 N9 N 0 1 N N N 5.646 30.278 9.748 -7.965 0.364 3.781 N NH2 40 QEG H12 H12 H 0 1 N N N 6.570 25.703 3.654 -0.018 1.133 -0.134 H12 03J 41 QEG H12A H12A H 0 0 N N N 8.001 25.171 2.691 0.258 -0.582 0.252 H12A 03J 42 QEG H13 H13 H 0 1 N N N 7.857 23.200 3.749 0.718 -1.046 -2.140 H13 03J 43 QEG H13A H13A H 0 0 N N N 8.382 24.053 5.246 0.442 0.669 -2.526 H13A 03J 44 QEG H14 H14 H 0 1 N N N 5.142 24.860 3.645 2.689 -1.744 -0.917 H14 03J 45 QEG H15 H15 H 0 1 N N N 4.925 22.094 7.714 4.363 2.884 -1.266 H15 03J 46 QEG H17 H17 H 0 1 N N N 2.958 24.397 4.703 5.027 -1.249 -0.336 H17 03J 47 QEG H19 H19 H 0 1 N N N 0.753 23.355 5.747 6.928 -0.794 0.124 H19 03J 48 QEG H22 H22 H 0 1 N N N -1.289 20.527 8.520 10.938 1.580 0.834 H22 03J 49 QEG H23 H23 H 0 1 N N N -3.756 20.469 8.511 12.808 0.187 1.618 H23 03J 50 QEG H24 H24 H 0 1 N N N -5.029 22.436 7.731 12.488 -2.228 1.964 H24 03J 51 QEG H25 H25 H 0 1 N N N -3.834 24.446 6.946 10.298 -3.261 1.528 H25 03J 52 QEG H26 H26 H 0 1 N N N -1.366 24.501 6.951 8.414 -1.882 0.754 H26 03J 53 QEG H28 H28 H 0 1 N N N 7.101 22.552 6.663 2.027 2.368 -1.838 H28 03J 54 QEG H29 H29 H 0 1 N N N 0.554 21.711 9.786 9.433 2.681 0.209 H29 03J 55 QEG HN2 HN2 H 0 1 N N N 6.824 27.519 4.684 -2.240 0.106 0.993 H GLN 56 QEG H7 H7 H 0 1 N N N 9.532 28.363 5.713 -4.076 -0.086 -1.269 HA GLN 57 QEG H8 H8 H 0 1 N N N 7.802 29.451 3.663 -3.800 -2.312 0.799 HB2 GLN 58 QEG H8A H8A H 0 1 N N N 7.717 30.544 5.095 -5.149 -2.165 -0.352 HB3 GLN 59 QEG H9 H9 H 0 1 N N N 10.069 30.903 5.082 -3.549 -2.279 -2.243 HG2 GLN 60 QEG H9A H9A H 0 1 N N N 10.339 29.554 3.909 -2.200 -2.426 -1.091 HG3 GLN 61 QEG HN4 HN4 H 0 1 N N N 10.374 33.085 2.372 -2.233 -4.584 -2.705 HE21 GLN 62 QEG HN4A HN4A H 0 0 N N N 11.000 32.526 3.887 -2.983 -5.910 -1.996 HE22 GLN 63 QEG HN1 HN1 H 0 1 N N N 9.417 29.846 7.556 -6.490 -0.419 -0.119 H GLU 64 QEG H2 H2 H 0 1 N N N 7.603 28.760 9.440 -6.581 1.759 1.824 HA GLU 65 QEG H3 H3 H 0 1 N N N 9.868 30.196 9.677 -8.765 0.074 0.520 HB2 GLU 66 QEG H30 H30 H 0 1 N N N 8.590 31.385 10.212 -9.065 1.446 1.614 HB3 GLU 67 QEG H4 H4 H 0 1 N N N 7.849 29.933 11.692 -7.830 2.945 0.073 HG2 GLU 68 QEG H31 H31 H 0 1 N N N 9.142 28.737 11.154 -7.531 1.573 -1.021 HG3 GLU 69 QEG H32 H32 H 0 1 N N N 10.921 31.433 13.108 -10.553 3.148 -2.376 HE2 GLU 70 QEG HN9 HN9 H 0 1 N N N 4.796 30.804 9.714 -8.420 1.219 3.719 HN1 NH2 71 QEG HN9A HN9A H 0 0 N N N 5.733 29.508 10.380 -8.075 -0.187 4.572 HN2 NH2 72 # 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 QEG C1 C2 SING N N 1 QEG C1 N9 SING N N 2 QEG C1 O9 DOUB N N 3 QEG N1 C2 SING N N 4 QEG N1 C6 SING N N 5 QEG N1 HN1 SING N N 6 QEG O1 C6 DOUB N N 7 QEG C2 C3 SING N N 8 QEG C2 H2 SING N N 9 QEG N2 C7 SING N N 10 QEG N2 C11 SING N N 11 QEG N2 HN2 SING N N 12 QEG O2 C11 DOUB N N 13 QEG C3 C4 SING N N 14 QEG C3 H3 SING N N 15 QEG C4 C5 SING N N 16 QEG C4 H4 SING N N 17 QEG N4 C10 SING N N 18 QEG N4 HN4 SING N N 19 QEG N4 HN4A SING N N 20 QEG C5 O8 SING N N 21 QEG C5 O8E DOUB N N 22 QEG C6 C7 SING N N 23 QEG C7 C8 SING N N 24 QEG C7 H7 SING N N 25 QEG S7 C18 SING Y N 26 QEG S7 C29 SING Y N 27 QEG C8 C9 SING N N 28 QEG C8 H8 SING N N 29 QEG C8 H8A SING N N 30 QEG C9 C10 SING N N 31 QEG C9 H9 SING N N 32 QEG C9 H9A SING N N 33 QEG N9 HN9 SING N N 34 QEG N9 HN9A SING N N 35 QEG C10 O4E DOUB N N 36 QEG C11 C12 SING N N 37 QEG C12 C13 SING N N 38 QEG C12 H12 SING N N 39 QEG C12 H12A SING N N 40 QEG C13 C27 SING N N 41 QEG C13 H13 SING N N 42 QEG C13 H13A SING N N 43 QEG C14 C17 DOUB Y N 44 QEG C14 C27 SING Y N 45 QEG C14 H14 SING N N 46 QEG C15 C16 DOUB Y N 47 QEG C15 C28 SING Y N 48 QEG C15 H15 SING N N 49 QEG C16 C17 SING Y N 50 QEG C16 C18 SING N N 51 QEG C17 H17 SING N N 52 QEG C18 C19 DOUB Y N 53 QEG C19 C20 SING Y N 54 QEG C19 H19 SING N N 55 QEG C20 C21 SING N N 56 QEG C20 C29 DOUB Y N 57 QEG C21 C22 DOUB Y N 58 QEG C21 C26 SING Y N 59 QEG C22 C23 SING Y N 60 QEG C22 H22 SING N N 61 QEG C23 C24 DOUB Y N 62 QEG C23 H23 SING N N 63 QEG C24 C25 SING Y N 64 QEG C24 H24 SING N N 65 QEG C25 C26 DOUB Y N 66 QEG C25 H25 SING N N 67 QEG C26 H26 SING N N 68 QEG C27 C28 DOUB Y N 69 QEG C28 H28 SING N N 70 QEG C29 H29 SING N N 71 QEG C3 H30 SING N N 72 QEG C4 H31 SING N N 73 QEG O8 H32 SING N N 74 # 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 QEG SMILES ACDLabs 12.01 "O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)CCc3ccc(c2scc(c1ccccc1)c2)cc3)CCC(=O)N" QEG InChI InChI 1.03 "InChI=1S/C29H32N4O6S/c30-25(34)13-11-23(29(39)33-22(28(31)38)12-15-27(36)37)32-26(35)14-8-18-6-9-20(10-7-18)24-16-21(17-40-24)19-4-2-1-3-5-19/h1-7,9-10,16-17,22-23H,8,11-15H2,(H2,30,34)(H2,31,38)(H,32,35)(H,33,39)(H,36,37)/t22-,23-/m0/s1" QEG InChIKey InChI 1.03 KGPPRBTYRFIDAL-GOTSBHOMSA-N QEG SMILES_CANONICAL CACTVS 3.370 "NC(=O)CC[C@H](NC(=O)CCc1ccc(cc1)c2scc(c2)c3ccccc3)C(=O)N[C@@H](CCC(O)=O)C(N)=O" QEG SMILES CACTVS 3.370 "NC(=O)CC[CH](NC(=O)CCc1ccc(cc1)c2scc(c2)c3ccccc3)C(=O)N[CH](CCC(O)=O)C(N)=O" QEG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)c2cc(sc2)c3ccc(cc3)CCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N" QEG SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)c2cc(sc2)c3ccc(cc3)CCC(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)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 QEG "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-glutaminyl-L-alpha-glutamine" QEG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(4S)-5-azanyl-4-[[(2S)-5-azanyl-5-oxidanylidene-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoyl]amino]-5-oxidanylidene-pentanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QEG "Create component" 2011-09-30 RCSB QEG "Modify subcomponent list" 2011-10-05 RCSB #