data_AQG # _chem_comp.id AQG _chem_comp.name "4-{[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino}-N,N-diethylbenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H30 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-23 _chem_comp.pdbx_modified_date 2018-07-27 _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 422.523 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AQG _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 5WIJ _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 AQG C4 C1 C 0 1 Y N N -0.642 -5.129 0.586 0.607 2.013 0.055 C4 AQG 1 AQG C5 C2 C 0 1 Y N N -1.866 -5.387 -0.001 2.008 1.956 -0.021 C5 AQG 2 AQG C6 C3 C 0 1 Y N N -2.813 -6.189 0.705 2.625 0.710 -0.118 C6 AQG 3 AQG C8 C4 C 0 1 Y N N -0.661 -4.135 -1.357 1.350 4.049 0.121 C8 AQG 4 AQG N1 N1 N 0 1 Y N N -2.476 -6.659 1.916 1.864 -0.378 -0.134 N1 AQG 5 AQG N2 N2 N 0 1 N N N -0.900 -6.908 3.803 -0.209 -1.457 -0.081 N2 AQG 6 AQG N3 N3 N 0 1 Y N N -0.381 -5.649 1.825 -0.085 0.869 0.032 N3 AQG 7 AQG C2 C5 C 0 1 Y N N -1.277 -6.397 2.461 0.541 -0.290 -0.060 C2 AQG 8 AQG CAA C6 C 0 1 N N N -3.350 -8.791 9.774 -8.298 -0.134 1.661 CAA AQG 9 AQG CAB C7 C 0 1 N N N -3.639 -12.367 10.106 -5.687 1.970 -1.174 CAB AQG 10 AQG CAD C8 C 0 1 Y N N -1.149 -8.150 5.898 -2.232 -0.306 -0.708 CAD AQG 11 AQG CAE C9 C 0 1 Y N N -2.605 -8.774 4.089 -2.355 -2.406 0.473 CAE AQG 12 AQG CAF C10 C 0 1 Y N N -1.723 -9.125 6.709 -3.606 -0.236 -0.734 CAF AQG 13 AQG CAG C11 C 0 1 Y N N -3.190 -9.754 4.907 -3.729 -2.337 0.460 CAG AQG 14 AQG CAI C12 C 0 1 N N N -6.843 -10.712 0.064 8.699 -1.356 0.642 CAI AQG 15 AQG CAJ C13 C 0 1 N N N -6.272 -9.909 -1.103 8.156 -1.926 -0.669 CAJ AQG 16 AQG CAK C14 C 0 1 N N N -7.468 -9.795 1.106 8.118 0.041 0.870 CAK AQG 17 AQG CAL C15 C 0 1 N N N -4.393 -9.271 8.759 -7.914 0.053 0.192 CAL AQG 18 AQG CAM C16 C 0 1 N N N -4.722 -11.761 9.188 -5.667 1.232 0.167 CAM AQG 19 AQG CAN C17 C 0 1 N N N -5.651 -8.576 -0.683 6.630 -2.014 -0.594 CAN AQG 20 AQG CAO C18 C 0 1 N N N -6.411 -8.912 1.765 6.593 -0.047 0.946 CAO AQG 21 AQG CAP C19 C 0 1 N N N -5.033 -6.952 1.097 4.524 -0.706 -0.290 CAP AQG 22 AQG CAW C20 C 0 1 N N N -3.385 -11.012 7.137 -5.841 -1.176 -0.165 CAW AQG 23 AQG CAX C21 C 0 1 Y N N -1.575 -7.967 4.590 -1.600 -1.389 -0.105 CAX AQG 24 AQG CAY C22 C 0 1 Y N N -2.758 -9.924 6.215 -4.367 -1.253 -0.149 CAY AQG 25 AQG CBD C23 C 0 1 N N N -5.310 -8.448 0.807 6.049 -0.618 -0.366 CBD AQG 26 AQG N7 N4 N 0 1 Y N N -1.838 -4.751 -1.209 2.447 3.265 0.023 N7 AQG 27 AQG N9 N5 N 0 1 Y N N 0.084 -4.352 -0.275 0.273 3.314 0.145 N9 AQG 28 AQG NBE N6 N 0 1 N N N -4.160 -10.665 8.361 -6.456 0.002 0.058 NBE AQG 29 AQG O6 O1 O 0 1 N N N -4.093 -6.483 0.139 3.974 0.610 -0.194 O6 AQG 30 AQG OAC O2 O 0 1 N N N -3.229 -12.147 6.861 -6.499 -2.175 -0.379 OAC AQG 31 AQG H1 H1 H 0 1 N N N -0.362 -3.554 -2.217 1.364 5.128 0.175 H1 AQG 32 AQG H2 H2 H 0 1 N N N -0.096 -6.488 4.225 0.234 -2.319 -0.079 H2 AQG 33 AQG H3 H3 H 0 1 N N N -3.557 -7.746 10.047 -7.935 -1.100 2.012 H3 AQG 34 AQG H4 H4 H 0 1 N N N -3.397 -9.421 10.674 -7.851 0.661 2.258 H4 AQG 35 AQG H5 H5 H 0 1 N N N -2.346 -8.862 9.329 -9.383 -0.096 1.761 H5 AQG 36 AQG H6 H6 H 0 1 N N N -4.079 -13.176 10.708 -4.983 2.802 -1.140 H6 AQG 37 AQG H7 H7 H 0 1 N N N -2.821 -12.771 9.491 -5.401 1.284 -1.971 H7 AQG 38 AQG H8 H8 H 0 1 N N N -3.245 -11.586 10.773 -6.690 2.350 -1.364 H8 AQG 39 AQG H9 H9 H 0 1 N N N -0.360 -7.527 6.293 -1.644 0.479 -1.159 H9 AQG 40 AQG H10 H10 H 0 1 N N N -2.949 -8.642 3.074 -1.861 -3.246 0.940 H10 AQG 41 AQG H11 H11 H 0 1 N N N -1.369 -9.264 7.720 -4.097 0.603 -1.205 H11 AQG 42 AQG H12 H12 H 0 1 N N N -3.980 -10.378 4.516 -4.314 -3.126 0.909 H12 AQG 43 AQG H13 H13 H 0 1 N N N -7.612 -11.401 -0.316 8.414 -2.007 1.468 H13 AQG 44 AQG H14 H14 H 0 1 N N N -6.033 -11.290 0.533 9.786 -1.293 0.588 H14 AQG 45 AQG H15 H15 H 0 1 N N N -7.085 -9.705 -1.815 8.441 -1.274 -1.495 H15 AQG 46 AQG H16 H16 H 0 1 N N N -5.496 -10.514 -1.595 8.570 -2.921 -0.832 H16 AQG 47 AQG H17 H17 H 0 1 N N N -8.218 -9.155 0.618 8.505 0.448 1.805 H17 AQG 48 AQG H18 H18 H 0 1 N N N -7.956 -10.408 1.878 8.404 0.693 0.045 H18 AQG 49 AQG H19 H19 H 0 1 N N N -4.342 -8.632 7.865 -8.362 -0.742 -0.405 H19 AQG 50 AQG H20 H20 H 0 1 N N N -5.393 -9.191 9.210 -8.278 1.019 -0.159 H20 AQG 51 AQG H21 H21 H 0 1 N N N -5.538 -11.362 9.808 -4.639 0.982 0.429 H21 AQG 52 AQG H22 H22 H 0 1 N N N -5.115 -12.547 8.526 -6.094 1.871 0.939 H22 AQG 53 AQG H23 H23 H 0 1 N N N -4.722 -8.439 -1.256 6.243 -2.421 -1.528 H23 AQG 54 AQG H24 H24 H 0 1 N N N -6.361 -7.776 -0.938 6.345 -2.666 0.232 H24 AQG 55 AQG H25 H25 H 0 1 N N N -5.943 -9.481 2.582 6.307 -0.699 1.772 H25 AQG 56 AQG H26 H26 H 0 1 N N N -6.910 -8.022 2.177 6.179 0.948 1.109 H26 AQG 57 AQG H27 H27 H 0 1 N N N -4.621 -6.839 2.110 4.143 -1.194 -1.187 H27 AQG 58 AQG H28 H28 H 0 1 N N N -5.967 -6.377 1.015 4.236 -1.285 0.588 H28 AQG 59 AQG H29 H29 H 0 1 N N N -4.394 -9.022 1.013 6.335 0.034 -1.191 H29 AQG 60 AQG H30 H30 H 0 1 N N N -2.581 -4.747 -1.878 3.368 3.565 -0.013 H30 AQG 61 # 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 AQG C8 N7 SING Y N 1 AQG C8 N9 DOUB Y N 2 AQG N7 C5 SING Y N 3 AQG CAJ CAN SING N N 4 AQG CAJ CAI SING N N 5 AQG CAN CBD SING N N 6 AQG N9 C4 SING Y N 7 AQG C5 C4 DOUB Y N 8 AQG C5 C6 SING Y N 9 AQG CAI CAK SING N N 10 AQG O6 C6 SING N N 11 AQG O6 CAP SING N N 12 AQG C4 N3 SING Y N 13 AQG C6 N1 DOUB Y N 14 AQG CBD CAP SING N N 15 AQG CBD CAO SING N N 16 AQG CAK CAO SING N N 17 AQG N3 C2 DOUB Y N 18 AQG N1 C2 SING Y N 19 AQG C2 N2 SING N N 20 AQG N2 CAX SING N N 21 AQG CAE CAX DOUB Y N 22 AQG CAE CAG SING Y N 23 AQG CAX CAD SING Y N 24 AQG CAG CAY DOUB Y N 25 AQG CAD CAF DOUB Y N 26 AQG CAY CAF SING Y N 27 AQG CAY CAW SING N N 28 AQG OAC CAW DOUB N N 29 AQG CAW NBE SING N N 30 AQG NBE CAL SING N N 31 AQG NBE CAM SING N N 32 AQG CAL CAA SING N N 33 AQG CAM CAB SING N N 34 AQG C8 H1 SING N N 35 AQG N2 H2 SING N N 36 AQG CAA H3 SING N N 37 AQG CAA H4 SING N N 38 AQG CAA H5 SING N N 39 AQG CAB H6 SING N N 40 AQG CAB H7 SING N N 41 AQG CAB H8 SING N N 42 AQG CAD H9 SING N N 43 AQG CAE H10 SING N N 44 AQG CAF H11 SING N N 45 AQG CAG H12 SING N N 46 AQG CAI H13 SING N N 47 AQG CAI H14 SING N N 48 AQG CAJ H15 SING N N 49 AQG CAJ H16 SING N N 50 AQG CAK H17 SING N N 51 AQG CAK H18 SING N N 52 AQG CAL H19 SING N N 53 AQG CAL H20 SING N N 54 AQG CAM H21 SING N N 55 AQG CAM H22 SING N N 56 AQG CAN H23 SING N N 57 AQG CAN H24 SING N N 58 AQG CAO H25 SING N N 59 AQG CAO H26 SING N N 60 AQG CAP H27 SING N N 61 AQG CAP H28 SING N N 62 AQG CBD H29 SING N N 63 AQG N7 H30 SING N N 64 # 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 AQG SMILES ACDLabs 12.01 "c12nc(nc(c1ncn2)OCC3CCCCC3)Nc4ccc(cc4)C(N(CC)CC)=O" AQG InChI InChI 1.03 "InChI=1S/C23H30N6O2/c1-3-29(4-2)22(30)17-10-12-18(13-11-17)26-23-27-20-19(24-15-25-20)21(28-23)31-14-16-8-6-5-7-9-16/h10-13,15-16H,3-9,14H2,1-2H3,(H2,24,25,26,27,28)" AQG InChIKey InChI 1.03 XHEQSRJCJTWWAH-UHFFFAOYSA-N AQG SMILES_CANONICAL CACTVS 3.385 "CCN(CC)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c4[nH]cnc4n2)cc1" AQG SMILES CACTVS 3.385 "CCN(CC)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c4[nH]cnc4n2)cc1" AQG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN(CC)C(=O)c1ccc(cc1)Nc2nc3c(c(n2)OCC4CCCCC4)[nH]cn3" AQG SMILES "OpenEye OEToolkits" 2.0.6 "CCN(CC)C(=O)c1ccc(cc1)Nc2nc3c(c(n2)OCC4CCCCC4)[nH]cn3" # 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 AQG "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino}-N,N-diethylbenzamide" AQG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]-~{N},~{N}-diethyl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AQG "Create component" 2017-07-23 RCSB AQG "Initial release" 2018-08-01 RCSB #