data_6QX # _chem_comp.id 6QX _chem_comp.name "~{N}1-(7,8-dihydro-6~{H}-cyclopenta[2,3]thieno[2,4-~{c}]pyrimidin-1-yl)-~{N}4,~{N}4-dimethyl-cyclohexane-1,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H24 N4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-26 _chem_comp.pdbx_modified_date 2017-12-01 _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 316.464 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6QX _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 5K75 _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 6QX C1 C1 C 0 1 N N N 26.251 14.372 -3.339 6.556 1.136 -0.531 C1 6QX 1 6QX C3 C2 C 0 1 N N N 25.918 11.985 -2.811 6.379 -0.457 1.284 C3 6QX 2 6QX C7 C3 C 0 1 N N N 29.782 11.336 -5.197 2.306 1.115 -0.982 C7 6QX 3 6QX C8 C4 C 0 1 N N N 28.911 10.932 -6.415 1.546 -0.083 -0.409 C8 6QX 4 6QX C10 C5 C 0 1 N N N 27.922 12.045 -6.787 2.146 -0.467 0.946 C10 6QX 5 6QX C11 C6 C 0 1 N N N 26.970 12.349 -5.625 3.619 -0.836 0.765 C11 6QX 6 6QX C13 C7 C 0 1 Y N N 30.221 9.348 -7.837 -0.831 -0.719 -0.238 C13 6QX 7 6QX C14 C8 C 0 1 Y N N 31.139 9.131 -8.887 -2.201 -0.392 -0.066 C14 6QX 8 6QX C15 C9 C 0 1 Y N N 31.729 10.025 -9.872 -2.827 0.918 0.129 C15 6QX 9 6QX C16 C10 C 0 1 Y N N 32.561 9.342 -10.687 -4.146 0.869 0.258 C16 6QX 10 6QX C20 C11 C 0 1 Y N N 30.357 7.118 -7.284 -1.409 -2.944 -0.398 C20 6QX 11 6QX C22 C12 C 0 1 N N N 33.286 10.194 -11.711 -4.717 2.270 0.455 C22 6QX 12 6QX C24 C13 C 0 1 N N N 31.657 11.482 -10.334 -2.342 2.365 0.224 C24 6QX 13 6QX N19 N1 N 0 1 Y N N 31.211 6.772 -8.226 -2.688 -2.689 -0.246 N19 6QX 14 6QX N2 N2 N 0 1 N N N 26.893 13.054 -3.169 5.794 0.007 0.019 N2 6QX 15 6QX C18 C14 C 0 1 Y N N 31.582 7.814 -9.004 -3.124 -1.432 -0.076 C18 6QX 16 6QX N12 N3 N 0 1 N N N 29.731 10.604 -7.574 0.135 0.271 -0.236 N12 6QX 17 6QX C6 C15 C 0 1 N N N 28.867 11.655 -3.993 3.780 0.745 -1.162 C6 6QX 18 6QX S17 S1 S 0 1 Y N N 32.741 7.657 -10.302 -4.739 -0.788 0.154 S17 6QX 19 6QX C4 C16 C 0 1 N N N 27.759 12.696 -4.330 4.379 0.362 0.192 C4 6QX 20 6QX C23 C17 C 0 1 N N N 32.803 11.625 -11.366 -3.600 3.222 -0.017 C23 6QX 21 6QX N21 N4 N 0 1 Y N N 29.843 8.328 -7.047 -0.495 -1.991 -0.395 N21 6QX 22 6QX H1 H1 H 0 1 N N N 25.625 14.591 -2.461 7.585 0.825 -0.715 H1 6QX 23 6QX H2 H2 H 0 1 N N N 27.025 15.147 -3.440 6.102 1.460 -1.467 H2 6QX 24 6QX H3 H3 H 0 1 N N N 25.624 14.360 -4.243 6.548 1.961 0.182 H3 6QX 25 6QX H4 H4 H 0 1 N N N 25.314 12.312 -1.952 6.306 0.334 2.030 H4 6QX 26 6QX H5 H5 H 0 1 N N N 25.258 11.788 -3.669 5.838 -1.337 1.633 H5 6QX 27 6QX H6 H6 H 0 1 N N N 26.462 11.066 -2.548 7.427 -0.713 1.127 H6 6QX 28 6QX H7 H7 H 0 1 N N N 30.455 10.506 -4.936 1.879 1.388 -1.947 H7 6QX 29 6QX H8 H8 H 0 1 N N N 30.377 12.225 -5.451 2.224 1.958 -0.296 H8 6QX 30 6QX H9 H9 H 0 1 N N N 28.328 10.044 -6.129 1.628 -0.927 -1.094 H9 6QX 31 6QX H10 H10 H 0 1 N N N 28.485 12.956 -7.038 2.064 0.377 1.631 H10 6QX 32 6QX H11 H11 H 0 1 N N N 27.333 11.725 -7.659 1.604 -1.320 1.354 H11 6QX 33 6QX H12 H12 H 0 1 N N N 26.333 13.203 -5.897 4.046 -1.110 1.730 H12 6QX 34 6QX H13 H13 H 0 1 N N N 26.340 11.467 -5.436 3.701 -1.680 0.080 H13 6QX 35 6QX H14 H14 H 0 1 N N N 30.033 6.327 -6.623 -1.094 -3.969 -0.529 H14 6QX 36 6QX H15 H15 H 0 1 N N N 32.998 9.914 -12.735 -5.611 2.404 -0.153 H15 6QX 37 6QX H16 H16 H 0 1 N N N 34.377 10.106 -11.600 -4.943 2.443 1.508 H16 6QX 38 6QX H17 H17 H 0 1 N N N 31.811 12.166 -9.486 -1.932 2.563 1.214 H17 6QX 39 6QX H18 H18 H 0 1 N N N 30.684 11.693 -10.803 -1.593 2.564 -0.543 H18 6QX 40 6QX H20 H20 H 0 1 N N N 30.531 11.201 -7.518 -0.121 1.199 -0.120 H20 6QX 41 6QX H21 H21 H 0 1 N N N 28.384 10.723 -3.663 3.862 -0.098 -1.848 H21 6QX 42 6QX H22 H22 H 0 1 N N N 29.487 12.055 -3.177 4.321 1.599 -1.571 H22 6QX 43 6QX H23 H23 H 0 1 N N N 28.308 13.616 -4.577 4.297 1.205 0.877 H23 6QX 44 6QX H24 H24 H 0 1 N N N 33.629 12.208 -10.934 -3.712 3.462 -1.074 H24 6QX 45 6QX H25 H25 H 0 1 N N N 32.434 12.128 -12.272 -3.577 4.128 0.588 H25 6QX 46 # 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 6QX C22 C23 SING N N 1 6QX C22 C16 SING N N 2 6QX C23 C24 SING N N 3 6QX C16 S17 SING Y N 4 6QX C16 C15 DOUB Y N 5 6QX C24 C15 SING N N 6 6QX S17 C18 SING Y N 7 6QX C15 C14 SING Y N 8 6QX C18 C14 DOUB Y N 9 6QX C18 N19 SING Y N 10 6QX C14 C13 SING Y N 11 6QX N19 C20 DOUB Y N 12 6QX C13 N12 SING N N 13 6QX C13 N21 DOUB Y N 14 6QX N12 C8 SING N N 15 6QX C20 N21 SING Y N 16 6QX C10 C8 SING N N 17 6QX C10 C11 SING N N 18 6QX C8 C7 SING N N 19 6QX C11 C4 SING N N 20 6QX C7 C6 SING N N 21 6QX C4 C6 SING N N 22 6QX C4 N2 SING N N 23 6QX C1 N2 SING N N 24 6QX N2 C3 SING N N 25 6QX C1 H1 SING N N 26 6QX C1 H2 SING N N 27 6QX C1 H3 SING N N 28 6QX C3 H4 SING N N 29 6QX C3 H5 SING N N 30 6QX C3 H6 SING N N 31 6QX C7 H7 SING N N 32 6QX C7 H8 SING N N 33 6QX C8 H9 SING N N 34 6QX C10 H10 SING N N 35 6QX C10 H11 SING N N 36 6QX C11 H12 SING N N 37 6QX C11 H13 SING N N 38 6QX C20 H14 SING N N 39 6QX C22 H15 SING N N 40 6QX C22 H16 SING N N 41 6QX C24 H17 SING N N 42 6QX C24 H18 SING N N 43 6QX N12 H20 SING N N 44 6QX C6 H21 SING N N 45 6QX C6 H22 SING N N 46 6QX C4 H23 SING N N 47 6QX C23 H24 SING N N 48 6QX C23 H25 SING N N 49 # 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 6QX InChI InChI 1.03 "InChI=1S/C17H24N4S/c1-21(2)12-8-6-11(7-9-12)20-16-15-13-4-3-5-14(13)22-17(15)19-10-18-16/h10-12H,3-9H2,1-2H3,(H,18,19,20)/t11-,12-" 6QX InChIKey InChI 1.03 URDBLCLSFRUNRD-HAQNSBGRSA-N 6QX SMILES_CANONICAL CACTVS 3.385 "CN(C)[C@H]1CC[C@@H](CC1)Nc2ncnc3sc4CCCc4c23" 6QX SMILES CACTVS 3.385 "CN(C)[CH]1CC[CH](CC1)Nc2ncnc3sc4CCCc4c23" 6QX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CN(C)C1CCC(CC1)Nc2c3c4c(sc3ncn2)CCC4" 6QX SMILES "OpenEye OEToolkits" 2.0.5 "CN(C)C1CCC(CC1)Nc2c3c4c(sc3ncn2)CCC4" # 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 6QX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}1-(7,8-dihydro-6~{H}-cyclopenta[2,3]thieno[2,4-~{c}]pyrimidin-1-yl)-~{N}4,~{N}4-dimethyl-cyclohexane-1,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6QX "Create component" 2016-05-26 RCSB 6QX "Other modification" 2016-06-02 RCSB 6QX "Initial release" 2017-12-06 RCSB #