data_7GJ # _chem_comp.id 7GJ _chem_comp.name "3-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]-~{N},~{N}-dimethyl-benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H26 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-20 _chem_comp.pdbx_modified_date 2016-11-04 _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 394.470 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7GJ _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 5M53 _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 7GJ C4 C1 C 0 1 Y N N 35.252 -3.656 12.118 -0.207 1.773 0.538 C4 7GJ 1 7GJ C5 C2 C 0 1 Y N N 34.271 -4.529 11.673 1.179 1.831 0.316 C5 7GJ 2 7GJ C6 C3 C 0 1 Y N N 33.133 -4.727 12.457 1.870 0.645 0.072 C6 7GJ 3 7GJ C8 C4 C 0 1 Y N N 35.856 -4.513 10.175 0.390 3.854 0.668 C8 7GJ 4 7GJ N1 N1 N 0 1 Y N N 33.028 -4.058 13.636 1.191 -0.496 0.058 N1 7GJ 5 7GJ N2 N2 N 0 1 N N N 33.895 -2.497 15.270 -0.781 -1.735 0.248 N2 7GJ 6 7GJ N3 N3 N 0 1 Y N N 35.052 -3.026 13.325 -0.813 0.582 0.507 N3 7GJ 7 7GJ CAL C5 C 0 1 N N N 30.172 -7.350 11.244 5.987 -1.720 -0.995 CAL 7GJ 8 7GJ CAJ C6 C 0 1 N N N 29.130 -8.575 10.945 7.486 -1.508 -1.219 CAJ 7GJ 9 7GJ CAI C7 C 0 1 N N N 27.649 -8.133 11.282 8.123 -0.977 0.067 CAI 7GJ 10 7GJ CAK C8 C 0 1 N N N 27.539 -7.788 12.771 7.471 0.353 0.448 CAK 7GJ 11 7GJ CAM C9 C 0 1 N N N 28.663 -6.700 13.257 5.972 0.140 0.672 CAM 7GJ 12 7GJ CBB C10 C 0 1 N N N 30.136 -6.931 12.715 5.335 -0.390 -0.613 CBB 7GJ 13 7GJ CAN C11 C 0 1 N N N 30.910 -5.641 12.902 3.836 -0.603 -0.389 CAN 7GJ 14 7GJ O6 O1 O 0 1 N N N 32.113 -5.629 12.003 3.207 0.657 -0.148 O6 7GJ 15 7GJ N7 N4 N 0 1 Y N N 34.679 -5.038 10.468 1.524 3.165 0.405 N7 7GJ 16 7GJ N9 N5 N 0 1 Y N N 36.214 -3.673 11.150 -0.622 3.036 0.749 N9 7GJ 17 7GJ C2 C12 C 0 1 Y N N 33.979 -3.218 14.039 -0.119 -0.517 0.272 C2 7GJ 18 7GJ CAV C13 C 0 1 Y N N 32.773 -2.428 16.176 -2.176 -1.775 0.341 CAV 7GJ 19 7GJ CAH C14 C 0 1 Y N N 31.578 -3.140 15.974 -2.941 -0.822 -0.313 CAH 7GJ 20 7GJ CAE C15 C 0 1 Y N N 32.907 -1.611 17.306 -2.795 -2.773 1.084 CAE 7GJ 21 7GJ CAD C16 C 0 1 Y N N 31.858 -1.506 18.229 -4.173 -2.817 1.179 CAD 7GJ 22 7GJ CAF C17 C 0 1 Y N N 30.662 -2.205 18.019 -4.944 -1.869 0.536 CAF 7GJ 23 7GJ CAW C18 C 0 1 Y N N 30.519 -3.015 16.889 -4.332 -0.866 -0.217 CAW 7GJ 24 7GJ CAU C19 C 0 1 N N N 29.191 -3.793 16.705 -5.156 0.147 -0.911 CAU 7GJ 25 7GJ OAC O2 O 0 1 N N N 28.852 -4.540 17.605 -4.699 0.757 -1.859 OAC 7GJ 26 7GJ NBC N6 N 0 1 N N N 28.335 -3.680 15.532 -6.413 0.395 -0.493 NBC 7GJ 27 7GJ CAB C20 C 0 1 N N N 27.114 -4.453 15.484 -7.147 1.547 -1.022 CAB 7GJ 28 7GJ CAA C21 C 0 1 N N N 28.658 -2.807 14.423 -7.046 -0.488 0.489 CAA 7GJ 29 7GJ H1 H1 H 0 1 N N N 36.435 -4.729 9.289 0.333 4.925 0.795 H1 7GJ 30 7GJ H2 H2 H 0 1 N N N 34.709 -1.980 15.535 -0.277 -2.560 0.166 H2 7GJ 31 7GJ H3 H3 H 0 1 N N N 31.191 -7.677 10.990 5.533 -2.098 -1.911 H3 7GJ 32 7GJ H4 H4 H 0 1 N N N 29.898 -6.487 10.620 5.839 -2.442 -0.191 H4 7GJ 33 7GJ H5 H5 H 0 1 N N N 29.193 -8.853 9.883 7.951 -2.455 -1.491 H5 7GJ 34 7GJ H6 H6 H 0 1 N N N 29.400 -9.441 11.567 7.634 -0.786 -2.023 H6 7GJ 35 7GJ H7 H7 H 0 1 N N N 27.385 -7.250 10.682 7.975 -1.698 0.870 H7 7GJ 36 7GJ H8 H8 H 0 1 N N N 26.959 -8.956 11.046 9.191 -0.826 -0.093 H8 7GJ 37 7GJ H9 H9 H 0 1 N N N 26.540 -7.369 12.962 7.925 0.731 1.364 H9 7GJ 38 7GJ H10 H10 H 0 1 N N N 27.668 -8.711 13.356 7.619 1.074 -0.355 H10 7GJ 39 7GJ H11 H11 H 0 1 N N N 28.701 -6.724 14.356 5.824 -0.581 1.476 H11 7GJ 40 7GJ H12 H12 H 0 1 N N N 28.334 -5.705 12.923 5.507 1.088 0.944 H12 7GJ 41 7GJ H13 H13 H 0 1 N N N 30.604 -7.721 13.321 5.483 0.331 -1.417 H13 7GJ 42 7GJ H14 H14 H 0 1 N N N 31.237 -5.561 13.949 3.398 -1.064 -1.275 H14 7GJ 43 7GJ H15 H15 H 0 1 N N N 30.261 -4.788 12.654 3.686 -1.255 0.471 H15 7GJ 44 7GJ H16 H16 H 0 1 N N N 34.173 -5.694 9.907 2.412 3.539 0.297 H16 7GJ 45 7GJ H18 H18 H 0 1 N N N 31.474 -3.784 15.114 -2.463 -0.047 -0.894 H18 7GJ 46 7GJ H19 H19 H 0 1 N N N 33.822 -1.060 17.466 -2.197 -3.518 1.589 H19 7GJ 47 7GJ H20 H20 H 0 1 N N N 31.972 -0.884 19.105 -4.648 -3.595 1.758 H20 7GJ 48 7GJ H21 H21 H 0 1 N N N 29.853 -2.118 18.729 -6.021 -1.907 0.612 H21 7GJ 49 7GJ H22 H22 H 0 1 N N N 27.025 -5.057 16.399 -7.697 1.249 -1.915 H22 7GJ 50 7GJ H23 H23 H 0 1 N N N 26.253 -3.773 15.408 -7.847 1.909 -0.269 H23 7GJ 51 7GJ H24 H24 H 0 1 N N N 27.135 -5.117 14.607 -6.444 2.340 -1.277 H24 7GJ 52 7GJ H25 H25 H 0 1 N N N 29.613 -2.299 14.622 -6.392 -0.596 1.355 H25 7GJ 53 7GJ H26 H26 H 0 1 N N N 28.744 -3.402 13.502 -7.997 -0.060 0.804 H26 7GJ 54 7GJ H27 H27 H 0 1 N N N 27.862 -2.058 14.303 -7.219 -1.467 0.041 H27 7GJ 55 # 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 7GJ C8 N7 SING Y N 1 7GJ C8 N9 DOUB Y N 2 7GJ N7 C5 SING Y N 3 7GJ CAJ CAL SING N N 4 7GJ CAJ CAI SING N N 5 7GJ N9 C4 SING Y N 6 7GJ CAL CBB SING N N 7 7GJ CAI CAK SING N N 8 7GJ C5 C4 DOUB Y N 9 7GJ C5 C6 SING Y N 10 7GJ O6 C6 SING N N 11 7GJ O6 CAN SING N N 12 7GJ C4 N3 SING Y N 13 7GJ C6 N1 DOUB Y N 14 7GJ CBB CAN SING N N 15 7GJ CBB CAM SING N N 16 7GJ CAK CAM SING N N 17 7GJ N3 C2 DOUB Y N 18 7GJ N1 C2 SING Y N 19 7GJ C2 N2 SING N N 20 7GJ CAA NBC SING N N 21 7GJ N2 CAV SING N N 22 7GJ CAB NBC SING N N 23 7GJ NBC CAU SING N N 24 7GJ CAH CAV DOUB Y N 25 7GJ CAH CAW SING Y N 26 7GJ CAV CAE SING Y N 27 7GJ CAU CAW SING N N 28 7GJ CAU OAC DOUB N N 29 7GJ CAW CAF DOUB Y N 30 7GJ CAE CAD DOUB Y N 31 7GJ CAF CAD SING Y N 32 7GJ C8 H1 SING N N 33 7GJ N2 H2 SING N N 34 7GJ CAL H3 SING N N 35 7GJ CAL H4 SING N N 36 7GJ CAJ H5 SING N N 37 7GJ CAJ H6 SING N N 38 7GJ CAI H7 SING N N 39 7GJ CAI H8 SING N N 40 7GJ CAK H9 SING N N 41 7GJ CAK H10 SING N N 42 7GJ CAM H11 SING N N 43 7GJ CAM H12 SING N N 44 7GJ CBB H13 SING N N 45 7GJ CAN H14 SING N N 46 7GJ CAN H15 SING N N 47 7GJ N7 H16 SING N N 48 7GJ CAH H18 SING N N 49 7GJ CAE H19 SING N N 50 7GJ CAD H20 SING N N 51 7GJ CAF H21 SING N N 52 7GJ CAB H22 SING N N 53 7GJ CAB H23 SING N N 54 7GJ CAB H24 SING N N 55 7GJ CAA H25 SING N N 56 7GJ CAA H26 SING N N 57 7GJ CAA H27 SING N N 58 # 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 7GJ InChI InChI 1.03 "InChI=1S/C21H26N6O2/c1-27(2)20(28)15-9-6-10-16(11-15)24-21-25-18-17(22-13-23-18)19(26-21)29-12-14-7-4-3-5-8-14/h6,9-11,13-14H,3-5,7-8,12H2,1-2H3,(H2,22,23,24,25,26)" 7GJ InChIKey InChI 1.03 HZNQONMMEIJNNU-UHFFFAOYSA-N 7GJ SMILES_CANONICAL CACTVS 3.385 "CN(C)C(=O)c1cccc(Nc2nc(OCC3CCCCC3)c4[nH]cnc4n2)c1" 7GJ SMILES CACTVS 3.385 "CN(C)C(=O)c1cccc(Nc2nc(OCC3CCCCC3)c4[nH]cnc4n2)c1" 7GJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)C(=O)c1cccc(c1)Nc2nc3c(c(n2)OCC4CCCCC4)[nH]cn3" 7GJ SMILES "OpenEye OEToolkits" 2.0.6 "CN(C)C(=O)c1cccc(c1)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 7GJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]-~{N},~{N}-dimethyl-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 7GJ "Create component" 2016-10-20 RCSB 7GJ "Initial release" 2016-11-09 RCSB #