data_QG7 # _chem_comp.id QG7 _chem_comp.name "N-(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H32 N6 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-25 _chem_comp.pdbx_modified_date 2020-05-01 _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 468.615 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QG7 _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 6UIU _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 QG7 C10 C1 C 0 1 N N S 17.599 29.330 -9.639 -7.778 1.089 0.380 C10 QG7 1 QG7 C15 C2 C 0 1 Y N N 27.981 25.650 -12.166 5.429 -4.218 -0.056 C15 QG7 2 QG7 C17 C3 C 0 1 N N N 24.341 27.807 -15.185 5.740 0.545 1.095 C17 QG7 3 QG7 C11 C4 C 0 1 N N N 25.115 25.569 -15.448 4.824 -0.151 -1.036 C11 QG7 4 QG7 C12 C5 C 0 1 Y N N 26.077 25.629 -14.239 5.028 -1.604 -0.689 C12 QG7 5 QG7 C14 C6 C 0 1 Y N N 26.773 24.939 -11.981 4.154 -3.809 -0.419 C14 QG7 6 QG7 O2 O1 O 0 1 N N N 14.394 29.645 -8.225 -8.433 0.421 -2.952 O2 QG7 7 QG7 C9 C7 C 0 1 N N N 15.585 29.526 -8.455 -8.415 0.492 -1.738 C9 QG7 8 QG7 N1 N1 N 0 1 N N N 16.522 29.680 -7.528 -9.287 -0.157 -0.955 N1 QG7 9 QG7 N2 N2 N 0 1 N N N 16.086 29.326 -9.698 -7.520 1.225 -1.062 N2 QG7 10 QG7 C8 C8 C 0 1 N N R 17.905 29.584 -8.119 -8.985 0.145 0.453 C8 QG7 11 QG7 C7 C9 C 0 1 N N N 18.598 28.297 -7.600 -8.660 -1.167 1.195 C7 QG7 12 QG7 S1 S1 S 0 1 N N N 18.047 26.904 -8.573 -6.838 -1.311 0.983 S1 QG7 13 QG7 C6 C10 C 0 1 N N S 18.137 27.974 -10.041 -6.532 0.503 1.073 C6 QG7 14 QG7 C5 C11 C 0 1 N N N 17.614 27.387 -11.355 -5.261 0.870 0.304 C5 QG7 15 QG7 C4 C12 C 0 1 N N N 18.460 26.231 -11.857 -4.036 0.384 1.081 C4 QG7 16 QG7 C3 C13 C 0 1 N N N 17.760 25.548 -13.043 -2.766 0.751 0.312 C3 QG7 17 QG7 C2 C14 C 0 1 N N N 18.612 24.492 -13.724 -1.541 0.264 1.089 C2 QG7 18 QG7 C1 C15 C 0 1 N N N 19.908 25.026 -14.372 -0.289 0.625 0.331 C1 QG7 19 QG7 C24 C16 C 0 1 N N N 22.191 24.740 -14.976 2.135 0.645 0.092 C24 QG7 20 QG7 O1 O2 O 0 1 N N N 19.888 26.056 -15.063 -0.369 1.214 -0.726 O1 QG7 21 QG7 N6 N3 N 0 1 N N N 21.067 24.301 -14.117 0.919 0.294 0.828 N6 QG7 22 QG7 C23 C17 C 0 1 N N N 22.924 25.918 -14.358 3.360 0.158 0.869 C23 QG7 23 QG7 N3 N4 N 0 1 N N N 23.927 26.416 -15.332 4.582 0.616 0.194 N3 QG7 24 QG7 N4 N5 N 0 1 Y N N 27.238 26.315 -14.353 6.224 -2.026 -0.329 N4 QG7 25 QG7 C16 C18 C 0 1 Y N N 28.186 26.324 -13.351 6.450 -3.289 -0.022 C16 QG7 26 QG7 C13 C19 C 0 1 Y N N 25.841 24.932 -13.071 3.956 -2.475 -0.740 C13 QG7 27 QG7 N5 N6 N 0 1 Y N N 22.244 28.370 -16.500 7.686 0.587 -0.383 N5 QG7 28 QG7 C18 C20 C 0 1 Y N N 23.399 28.804 -15.830 6.914 1.244 0.461 C18 QG7 29 QG7 C22 C21 C 0 1 Y N N 21.415 29.299 -17.082 8.724 1.158 -0.962 C22 QG7 30 QG7 C21 C22 C 0 1 Y N N 21.765 30.686 -16.994 9.041 2.478 -0.702 C21 QG7 31 QG7 C20 C23 C 0 1 Y N N 22.950 31.117 -16.336 8.252 3.201 0.179 C20 QG7 32 QG7 C19 C24 C 0 1 Y N N 23.807 30.137 -15.738 7.170 2.567 0.769 C19 QG7 33 QG7 H1 H1 H 0 1 N N N 18.024 30.132 -10.260 -8.030 2.057 0.812 H1 QG7 34 QG7 H2 H2 H 0 1 N N N 28.732 25.665 -11.390 5.620 -5.250 0.200 H2 QG7 35 QG7 H3 H3 H 0 1 N N N 25.334 27.922 -15.644 5.495 1.030 2.040 H3 QG7 36 QG7 H4 H4 H 0 1 N N N 24.405 28.037 -14.111 5.994 -0.499 1.278 H4 QG7 37 QG7 H5 H5 H 0 1 N N N 24.782 24.528 -15.568 5.714 0.232 -1.534 H5 QG7 38 QG7 H6 H6 H 0 1 N N N 25.672 25.882 -16.344 3.965 -0.054 -1.700 H6 QG7 39 QG7 H7 H7 H 0 1 N N N 26.561 24.422 -11.057 3.336 -4.513 -0.451 H7 QG7 40 QG7 H8 H8 H 0 1 N N N 16.334 29.840 -6.559 -10.003 -0.733 -1.266 H8 QG7 41 QG7 H9 H9 H 0 1 N N N 15.541 29.196 -10.526 -6.815 1.760 -1.459 H9 QG7 42 QG7 H10 H10 H 0 1 N N N 18.512 30.487 -7.959 -9.828 0.646 0.927 H10 QG7 43 QG7 H11 H11 H 0 1 N N N 18.334 28.136 -6.544 -8.921 -1.089 2.250 H11 QG7 44 QG7 H12 H12 H 0 1 N N N 19.689 28.403 -7.693 -9.173 -2.010 0.732 H12 QG7 45 QG7 H13 H13 H 0 1 N N N 19.219 28.110 -10.186 -6.470 0.842 2.107 H13 QG7 46 QG7 H14 H14 H 0 1 N N N 17.612 28.179 -12.118 -5.281 0.397 -0.678 H14 QG7 47 QG7 H15 H15 H 0 1 N N N 16.586 27.028 -11.196 -5.209 1.952 0.184 H15 QG7 48 QG7 H16 H16 H 0 1 N N N 18.599 25.501 -11.046 -4.017 0.857 2.062 H16 QG7 49 QG7 H17 H17 H 0 1 N N N 19.440 26.610 -12.181 -4.089 -0.699 1.201 H17 QG7 50 QG7 H18 H18 H 0 1 N N N 17.501 26.318 -13.785 -2.786 0.277 -0.670 H18 QG7 51 QG7 H19 H19 H 0 1 N N N 16.840 25.069 -12.676 -2.713 1.833 0.192 H19 QG7 52 QG7 H20 H20 H 0 1 N N N 18.006 24.018 -14.510 -1.521 0.738 2.070 H20 QG7 53 QG7 H21 H21 H 0 1 N N N 18.890 23.739 -12.972 -1.593 -0.818 1.209 H21 QG7 54 QG7 H22 H22 H 0 1 N N N 21.797 25.038 -15.959 2.116 0.171 -0.890 H22 QG7 55 QG7 H23 H23 H 0 1 N N N 22.895 23.904 -15.101 2.188 1.727 -0.028 H23 QG7 56 QG7 H24 H24 H 0 1 N N N 21.134 23.572 -13.436 0.983 -0.177 1.674 H24 QG7 57 QG7 H25 H25 H 0 1 N N N 23.431 25.597 -13.436 3.332 0.561 1.881 H25 QG7 58 QG7 H26 H26 H 0 1 N N N 22.207 26.718 -14.123 3.355 -0.931 0.910 H26 QG7 59 QG7 H28 H28 H 0 1 N N N 29.106 26.870 -13.498 7.446 -3.599 0.259 H28 QG7 60 QG7 H29 H29 H 0 1 N N N 24.927 24.364 -12.975 2.979 -2.124 -1.035 H29 QG7 61 QG7 H30 H30 H 0 1 N N N 20.517 28.990 -17.596 9.334 0.588 -1.647 H30 QG7 62 QG7 H31 H31 H 0 1 N N N 21.112 31.423 -17.439 9.893 2.940 -1.179 H31 QG7 63 QG7 H32 H32 H 0 1 N N N 23.200 32.167 -16.288 8.476 4.234 0.402 H32 QG7 64 QG7 H33 H33 H 0 1 N N N 24.724 30.415 -15.240 6.534 3.100 1.460 H33 QG7 65 # # 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 QG7 C22 C21 DOUB Y N 1 QG7 C22 N5 SING Y N 2 QG7 C21 C20 SING Y N 3 QG7 N5 C18 DOUB Y N 4 QG7 C20 C19 DOUB Y N 5 QG7 C18 C19 SING Y N 6 QG7 C18 C17 SING N N 7 QG7 C11 N3 SING N N 8 QG7 C11 C12 SING N N 9 QG7 N3 C17 SING N N 10 QG7 N3 C23 SING N N 11 QG7 O1 C1 DOUB N N 12 QG7 C24 C23 SING N N 13 QG7 C24 N6 SING N N 14 QG7 C1 N6 SING N N 15 QG7 C1 C2 SING N N 16 QG7 N4 C12 DOUB Y N 17 QG7 N4 C16 SING Y N 18 QG7 C12 C13 SING Y N 19 QG7 C2 C3 SING N N 20 QG7 C16 C15 DOUB Y N 21 QG7 C13 C14 DOUB Y N 22 QG7 C3 C4 SING N N 23 QG7 C15 C14 SING Y N 24 QG7 C4 C5 SING N N 25 QG7 C5 C6 SING N N 26 QG7 C6 C10 SING N N 27 QG7 C6 S1 SING N N 28 QG7 N2 C10 SING N N 29 QG7 N2 C9 SING N N 30 QG7 C10 C8 SING N N 31 QG7 S1 C7 SING N N 32 QG7 C9 O2 DOUB N N 33 QG7 C9 N1 SING N N 34 QG7 C8 C7 SING N N 35 QG7 C8 N1 SING N N 36 QG7 C10 H1 SING N N 37 QG7 C15 H2 SING N N 38 QG7 C17 H3 SING N N 39 QG7 C17 H4 SING N N 40 QG7 C11 H5 SING N N 41 QG7 C11 H6 SING N N 42 QG7 C14 H7 SING N N 43 QG7 N1 H8 SING N N 44 QG7 N2 H9 SING N N 45 QG7 C8 H10 SING N N 46 QG7 C7 H11 SING N N 47 QG7 C7 H12 SING N N 48 QG7 C6 H13 SING N N 49 QG7 C5 H14 SING N N 50 QG7 C5 H15 SING N N 51 QG7 C4 H16 SING N N 52 QG7 C4 H17 SING N N 53 QG7 C3 H18 SING N N 54 QG7 C3 H19 SING N N 55 QG7 C2 H20 SING N N 56 QG7 C2 H21 SING N N 57 QG7 C24 H22 SING N N 58 QG7 C24 H23 SING N N 59 QG7 N6 H24 SING N N 60 QG7 C23 H25 SING N N 61 QG7 C23 H26 SING N N 62 QG7 C16 H28 SING N N 63 QG7 C13 H29 SING N N 64 QG7 C22 H30 SING N N 65 QG7 C21 H31 SING N N 66 QG7 C20 H32 SING N N 67 QG7 C19 H33 SING N N 68 # # 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 QG7 SMILES ACDLabs 12.01 "C12C(NC(=O)N1)CSC2CCCCC(NCCN(Cc3ncccc3)Cc4ccccn4)=O" QG7 InChI InChI 1.03 "InChI=1S/C24H32N6O2S/c31-22(10-2-1-9-21-23-20(17-33-21)28-24(32)29-23)27-13-14-30(15-18-7-3-5-11-25-18)16-19-8-4-6-12-26-19/h3-8,11-12,20-21,23H,1-2,9-10,13-17H2,(H,27,31)(H2,28,29,32)/t20-,21-,23-/m0/s1" QG7 InChIKey InChI 1.03 GXLJCVSDSFWSLD-FUDKSRODSA-N QG7 SMILES_CANONICAL CACTVS 3.385 "O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN(Cc3ccccn3)Cc4ccccn4" QG7 SMILES CACTVS 3.385 "O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN(Cc3ccccn3)Cc4ccccn4" QG7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)CN(CCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)Cc4ccccn4" QG7 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)CN(CCNC(=O)CCCCC2C3C(CS2)NC(=O)N3)Cc4ccccn4" # # 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 QG7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide" QG7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]pentanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QG7 "Create component" 2019-10-25 RCSB QG7 "Initial release" 2020-05-06 RCSB ##