data_4QE # _chem_comp.id 4QE _chem_comp.name "6-(cyclohexylmethoxy)-8-(2-methylphenyl)-9H-purin-2-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H23 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-19 _chem_comp.pdbx_modified_date 2014-12-05 _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 337.419 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4QE _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 4cfm _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 4QE CAU CAU C 0 1 N N N -4.702 -20.302 21.016 -3.728 -1.563 0.883 CAU 4QE 1 4QE CAV CAV C 0 1 N N N -3.831 -19.798 19.945 -4.554 -2.845 0.758 CAV 4QE 2 4QE CAW CAW C 0 1 N N N -3.167 -20.996 19.267 -6.030 -2.485 0.576 CAW 4QE 3 4QE CAX CAX C 0 1 N N N -4.236 -21.733 18.501 -6.197 -1.645 -0.692 CAX 4QE 4 4QE CAY CAY C 0 1 N N N -5.253 -22.292 19.468 -5.372 -0.363 -0.566 CAY 4QE 5 4QE CAT CAT C 0 1 N N N -5.784 -21.244 20.478 -3.896 -0.723 -0.384 CAT 4QE 6 4QE CAS CAS C 0 1 N N N -6.266 -22.055 21.628 -3.070 0.559 -0.259 CAS 4QE 7 4QE O6 O6 O 0 1 N N N -7.001 -21.228 22.498 -1.681 0.228 -0.206 O6 4QE 8 4QE C6 C6 C 0 1 Y N N -7.892 -21.975 23.233 -0.807 1.257 -0.095 C6 4QE 9 4QE N1 N1 N 0 1 Y N N -9.191 -21.640 23.216 -1.240 2.509 -0.033 N1 4QE 10 4QE C2 C2 C 0 1 Y N N -10.055 -22.358 23.941 -0.392 3.524 0.077 C2 4QE 11 4QE N2 N2 N 0 1 N N N -11.334 -22.048 23.939 -0.896 4.813 0.139 N2 4QE 12 4QE N3 N3 N 0 1 Y N N -9.642 -23.398 24.671 0.919 3.348 0.131 N3 4QE 13 4QE C4 C4 C 0 1 Y N N -8.361 -23.732 24.692 1.438 2.126 0.075 C4 4QE 14 4QE N4 N9 N 0 1 Y N N -7.760 -24.714 25.339 2.713 1.618 0.105 N4 4QE 15 4QE C5 C5 C 0 1 Y N N -7.466 -23.031 23.977 0.577 1.020 -0.036 C5 4QE 16 4QE N7 N7 N 0 1 Y N N -6.276 -23.601 24.193 1.349 -0.091 -0.065 N7 4QE 17 4QE C8 C8 C 0 1 Y N N -6.476 -24.640 25.026 2.611 0.252 0.010 C8 4QE 18 4QE CAJ CAJ C 0 1 Y N N -5.533 -25.488 25.495 3.751 -0.689 0.006 CAJ 4QE 19 4QE CAK CAK C 0 1 Y N N -5.572 -25.908 26.834 5.047 -0.220 0.226 CAK 4QE 20 4QE CAL CAL C 0 1 Y N N -4.604 -26.773 27.357 6.107 -1.104 0.222 CAL 4QE 21 4QE CAM CAM C 0 1 Y N N -3.589 -27.253 26.532 5.887 -2.451 0.001 CAM 4QE 22 4QE CAN CAN C 0 1 Y N N -3.538 -26.857 25.194 4.605 -2.922 -0.219 CAN 4QE 23 4QE CAO CAO C 0 1 Y N N -4.504 -25.983 24.671 3.536 -2.050 -0.212 CAO 4QE 24 4QE CAP CAP C 0 1 N N N -4.390 -25.609 23.329 2.140 -2.565 -0.450 CAP 4QE 25 4QE H1 H1 H 0 1 N N N -4.087 -20.848 21.747 -4.072 -0.992 1.746 H1 4QE 26 4QE H2 H2 H 0 1 N N N -5.188 -19.448 21.510 -2.677 -1.819 1.013 H2 4QE 27 4QE H3 H3 H 0 1 N N N -3.061 -19.137 20.371 -4.210 -3.416 -0.105 H3 4QE 28 4QE H4 H4 H 0 1 N N N -4.429 -19.239 19.211 -4.435 -3.444 1.661 H4 4QE 29 4QE H5 H5 H 0 1 N N N -2.724 -21.659 20.025 -6.618 -3.398 0.487 H5 4QE 30 4QE H6 H6 H 0 1 N N N -2.382 -20.650 18.578 -6.374 -1.914 1.439 H6 4QE 31 4QE H7 H7 H 0 1 N N N -4.733 -21.040 17.806 -5.854 -2.215 -1.554 H7 4QE 32 4QE H8 H8 H 0 1 N N N -3.779 -22.557 17.933 -7.249 -1.388 -0.821 H8 4QE 33 4QE H9 H9 H 0 1 N N N -6.104 -22.683 18.891 -5.491 0.236 -1.469 H9 4QE 34 4QE H10 H10 H 0 1 N N N -4.784 -23.112 20.031 -5.715 0.208 0.296 H10 4QE 35 4QE H11 H11 H 0 1 N N N -6.606 -20.667 20.029 -3.552 -1.293 -1.247 H11 4QE 36 4QE H12 H12 H 0 1 N N N -6.910 -22.868 21.261 -3.258 1.199 -1.122 H12 4QE 37 4QE H13 H13 H 0 1 N N N -5.406 -22.482 22.164 -3.353 1.086 0.652 H13 4QE 38 4QE H14 H14 H 0 1 N N N -11.485 -21.256 23.347 -1.854 4.961 0.101 H14 4QE 39 4QE H15 H15 H 0 1 N N N -11.864 -22.824 23.598 -0.291 5.567 0.219 H15 4QE 40 4QE H16 H16 H 0 1 N N N -8.190 -25.382 25.946 3.534 2.129 0.180 H16 4QE 41 4QE H18 H18 H 0 1 N N N -6.367 -25.556 27.475 5.220 0.832 0.399 H18 4QE 42 4QE H19 H19 H 0 1 N N N -4.644 -27.067 28.395 7.110 -0.742 0.392 H19 4QE 43 4QE H20 H20 H 0 1 N N N -2.844 -27.929 26.926 6.720 -3.139 -0.002 H20 4QE 44 4QE H21 H21 H 0 1 N N N -2.749 -27.226 24.556 4.440 -3.976 -0.391 H21 4QE 45 4QE H22 H22 H 0 1 N N N -4.953 -26.316 22.702 1.646 -2.734 0.507 H22 4QE 46 4QE H23 H23 H 0 1 N N N -4.797 -24.596 23.195 1.575 -1.832 -1.026 H23 4QE 47 4QE H24 H24 H 0 1 N N N -3.330 -25.621 23.034 2.188 -3.503 -1.004 H24 4QE 48 # 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 4QE CAX CAW SING N N 1 4QE CAX CAY SING N N 2 4QE CAW CAV SING N N 3 4QE CAY CAT SING N N 4 4QE CAV CAU SING N N 5 4QE CAT CAU SING N N 6 4QE CAT CAS SING N N 7 4QE CAS O6 SING N N 8 4QE O6 C6 SING N N 9 4QE N1 C6 DOUB Y N 10 4QE N1 C2 SING Y N 11 4QE C6 C5 SING Y N 12 4QE CAP CAO SING N N 13 4QE N2 C2 SING N N 14 4QE C2 N3 DOUB Y N 15 4QE C5 N7 SING Y N 16 4QE C5 C4 DOUB Y N 17 4QE N7 C8 DOUB Y N 18 4QE N3 C4 SING Y N 19 4QE CAO CAN DOUB Y N 20 4QE CAO CAJ SING Y N 21 4QE C4 N4 SING Y N 22 4QE C8 N4 SING Y N 23 4QE C8 CAJ SING N N 24 4QE CAN CAM SING Y N 25 4QE CAJ CAK DOUB Y N 26 4QE CAM CAL DOUB Y N 27 4QE CAK CAL SING Y N 28 4QE CAU H1 SING N N 29 4QE CAU H2 SING N N 30 4QE CAV H3 SING N N 31 4QE CAV H4 SING N N 32 4QE CAW H5 SING N N 33 4QE CAW H6 SING N N 34 4QE CAX H7 SING N N 35 4QE CAX H8 SING N N 36 4QE CAY H9 SING N N 37 4QE CAY H10 SING N N 38 4QE CAT H11 SING N N 39 4QE CAS H12 SING N N 40 4QE CAS H13 SING N N 41 4QE N2 H14 SING N N 42 4QE N2 H15 SING N N 43 4QE N4 H16 SING N N 44 4QE CAK H18 SING N N 45 4QE CAL H19 SING N N 46 4QE CAM H20 SING N N 47 4QE CAN H21 SING N N 48 4QE CAP H22 SING N N 49 4QE CAP H23 SING N N 50 4QE CAP H24 SING N N 51 # 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 4QE SMILES ACDLabs 12.01 "n3c2c(nc(c1ccccc1C)n2)c(nc3N)OCC4CCCCC4" 4QE InChI InChI 1.03 "InChI=1S/C19H23N5O/c1-12-7-5-6-10-14(12)16-21-15-17(22-16)23-19(20)24-18(15)25-11-13-8-3-2-4-9-13/h5-7,10,13H,2-4,8-9,11H2,1H3,(H3,20,21,22,23,24)" 4QE InChIKey InChI 1.03 DJXADPDNJXCWOH-UHFFFAOYSA-N 4QE SMILES_CANONICAL CACTVS 3.385 "Cc1ccccc1c2[nH]c3nc(N)nc(OCC4CCCCC4)c3n2" 4QE SMILES CACTVS 3.385 "Cc1ccccc1c2[nH]c3nc(N)nc(OCC4CCCCC4)c3n2" 4QE SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccccc1c2[nH]c3c(n2)c(nc(n3)N)OCC4CCCCC4" 4QE SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccccc1c2[nH]c3c(n2)c(nc(n3)N)OCC4CCCCC4" # 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 4QE "SYSTEMATIC NAME" ACDLabs 12.01 "6-(cyclohexylmethoxy)-8-(2-methylphenyl)-9H-purin-2-amine" 4QE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-(cyclohexylmethoxy)-8-(2-methylphenyl)-9H-purin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4QE "Create component" 2013-11-19 EBI 4QE "Modify descriptor" 2014-09-05 RCSB 4QE "Initial release" 2014-12-10 RCSB #