data_NU6 # _chem_comp.id NU6 _chem_comp.name "3-[[6-(cyclohexylmethoxy)-9~{H}-purin-2-yl]amino]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 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 366.417 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NU6 _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 5M51 _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 NU6 O01 O1 O 0 1 N N N 29.519 -4.731 17.446 6.065 -0.116 -1.347 O01 NU6 1 NU6 C02 C1 C 0 1 N N N 29.914 -3.981 16.574 5.515 -0.924 -0.625 C02 NU6 2 NU6 N03 N1 N 0 1 N N N 29.134 -3.761 15.405 6.089 -2.121 -0.392 N03 NU6 3 NU6 C04 C2 C 0 1 Y N N 31.241 -3.285 16.742 4.219 -0.590 0.004 C04 NU6 4 NU6 C05 C3 C 0 1 Y N N 31.464 -2.455 17.835 3.585 -1.516 0.835 C05 NU6 5 NU6 C06 C4 C 0 1 Y N N 32.687 -1.822 17.976 2.375 -1.203 1.421 C06 NU6 6 NU6 C07 C5 C 0 1 Y N N 33.677 -2.016 17.023 1.787 0.026 1.189 C07 NU6 7 NU6 C08 C6 C 0 1 Y N N 33.458 -2.841 15.922 2.411 0.955 0.364 C08 NU6 8 NU6 N09 N2 N 0 1 N N N 34.522 -3.006 14.975 1.812 2.198 0.132 N09 NU6 9 NU6 C10 C7 C 0 1 Y N N 34.483 -3.691 13.722 0.430 2.302 0.080 C10 NU6 10 NU6 N11 N3 N 0 1 Y N N 35.553 -3.571 12.950 -0.116 3.503 -0.028 N11 NU6 11 NU6 C12 C8 C 0 1 Y N N 35.624 -4.197 11.726 -1.436 3.641 -0.080 C12 NU6 12 NU6 N13 N4 N 0 1 Y N N 36.589 -4.231 10.748 -2.294 4.707 -0.188 N13 NU6 13 NU6 C14 C9 C 0 1 Y N N 36.150 -5.001 9.730 -3.564 4.210 -0.191 C14 NU6 14 NU6 N15 N5 N 0 1 Y N N 34.920 -5.458 10.040 -3.535 2.914 -0.093 N15 NU6 15 NU6 C16 C10 C 0 1 Y N N 34.575 -4.965 11.272 -2.248 2.495 -0.020 C16 NU6 16 NU6 C17 C11 C 0 1 Y N N 33.452 -5.075 12.150 -1.624 1.243 0.095 C17 NU6 17 NU6 O18 O2 O 0 1 N N N 32.369 -5.851 11.712 -2.359 0.107 0.157 O18 NU6 18 NU6 C19 C12 C 0 1 N N N 31.565 -6.462 12.695 -1.643 -1.124 0.273 C19 NU6 19 NU6 C20 C13 C 0 1 N N N 30.160 -6.329 12.153 -2.635 -2.288 0.329 C20 NU6 20 NU6 C21 C14 C 0 1 N N N 30.177 -6.698 10.677 -3.388 -2.381 -1.000 C21 NU6 21 NU6 C22 C15 C 0 1 N N N 29.946 -8.164 10.394 -4.379 -3.545 -0.944 C22 NU6 22 NU6 C23 C16 C 0 1 N N N 28.732 -8.686 11.130 -3.621 -4.850 -0.695 C23 NU6 23 NU6 C24 C17 C 0 1 N N N 28.915 -8.514 12.620 -2.868 -4.757 0.634 C24 NU6 24 NU6 C25 C18 C 0 1 N N N 29.138 -7.066 13.005 -1.876 -3.593 0.578 C25 NU6 25 NU6 N26 N6 N 0 1 Y N N 33.453 -4.431 13.331 -0.299 1.195 0.135 N26 NU6 26 NU6 C27 C19 C 0 1 Y N N 32.234 -3.475 15.791 3.628 0.652 -0.226 C27 NU6 27 NU6 H1 H1 H 0 1 N N N 28.255 -4.224 15.296 5.651 -2.764 0.188 H1 NU6 28 NU6 H2 H2 H 0 1 N N N 29.465 -3.143 14.692 6.939 -2.339 -0.805 H2 NU6 29 NU6 H3 H3 H 0 1 N N N 30.687 -2.305 18.570 4.041 -2.478 1.018 H3 NU6 30 NU6 H4 H4 H 0 1 N N N 32.870 -1.179 18.825 1.886 -1.921 2.063 H4 NU6 31 NU6 H5 H5 H 0 1 N N N 34.630 -1.521 17.136 0.841 0.266 1.651 H5 NU6 32 NU6 H6 H6 H 0 1 N N N 35.398 -2.591 15.222 2.363 2.986 0.008 H6 NU6 33 NU6 H7 H7 H 0 1 N N N 37.472 -3.762 10.785 -2.042 5.641 -0.250 H7 NU6 34 NU6 H8 H8 H 0 1 N N N 36.692 -5.215 8.821 -4.462 4.806 -0.265 H8 NU6 35 NU6 H10 H10 H 0 1 N N N 31.837 -7.520 12.820 -0.988 -1.246 -0.590 H10 NU6 36 NU6 H11 H11 H 0 1 N N N 31.663 -5.942 13.659 -1.045 -1.112 1.184 H11 NU6 37 NU6 H12 H12 H 0 1 N N N 29.901 -5.261 12.206 -3.345 -2.121 1.138 H12 NU6 38 NU6 H13 H13 H 0 1 N N N 31.158 -6.419 10.265 -3.928 -1.451 -1.177 H13 NU6 39 NU6 H14 H14 H 0 1 N N N 29.389 -6.122 10.170 -2.677 -2.548 -1.809 H14 NU6 40 NU6 H15 H15 H 0 1 N N N 29.794 -8.300 9.313 -5.090 -3.378 -0.134 H15 NU6 41 NU6 H16 H16 H 0 1 N N N 30.831 -8.734 10.715 -4.916 -3.611 -1.890 H16 NU6 42 NU6 H17 H17 H 0 1 N N N 27.842 -8.127 10.806 -4.327 -5.679 -0.655 H17 NU6 43 NU6 H18 H18 H 0 1 N N N 28.599 -9.753 10.901 -2.910 -5.017 -1.504 H18 NU6 44 NU6 H19 H19 H 0 1 N N N 28.014 -8.882 13.133 -3.579 -4.589 1.443 H19 NU6 45 NU6 H20 H20 H 0 1 N N N 29.786 -9.104 12.940 -2.327 -5.686 0.811 H20 NU6 46 NU6 H21 H21 H 0 1 N N N 29.480 -7.039 14.050 -1.165 -3.760 -0.232 H21 NU6 47 NU6 H22 H22 H 0 1 N N N 28.177 -6.538 12.920 -1.340 -3.527 1.524 H22 NU6 48 NU6 H23 H23 H 0 1 N N N 32.051 -4.121 14.945 4.114 1.372 -0.867 H23 NU6 49 # 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 NU6 C14 N15 DOUB Y N 1 NU6 C14 N13 SING Y N 2 NU6 N15 C16 SING Y N 3 NU6 C22 C21 SING N N 4 NU6 C22 C23 SING N N 5 NU6 C21 C20 SING N N 6 NU6 N13 C12 SING Y N 7 NU6 C23 C24 SING N N 8 NU6 C16 C12 DOUB Y N 9 NU6 C16 C17 SING Y N 10 NU6 O18 C17 SING N N 11 NU6 O18 C19 SING N N 12 NU6 C12 N11 SING Y N 13 NU6 C17 N26 DOUB Y N 14 NU6 C20 C19 SING N N 15 NU6 C20 C25 SING N N 16 NU6 C24 C25 SING N N 17 NU6 N11 C10 DOUB Y N 18 NU6 N26 C10 SING Y N 19 NU6 C10 N09 SING N N 20 NU6 N09 C08 SING N N 21 NU6 N03 C02 SING N N 22 NU6 C27 C08 DOUB Y N 23 NU6 C27 C04 SING Y N 24 NU6 C08 C07 SING Y N 25 NU6 C02 C04 SING N N 26 NU6 C02 O01 DOUB N N 27 NU6 C04 C05 DOUB Y N 28 NU6 C07 C06 DOUB Y N 29 NU6 C05 C06 SING Y N 30 NU6 N03 H1 SING N N 31 NU6 N03 H2 SING N N 32 NU6 C05 H3 SING N N 33 NU6 C06 H4 SING N N 34 NU6 C07 H5 SING N N 35 NU6 N09 H6 SING N N 36 NU6 N13 H7 SING N N 37 NU6 C14 H8 SING N N 38 NU6 C19 H10 SING N N 39 NU6 C19 H11 SING N N 40 NU6 C20 H12 SING N N 41 NU6 C21 H13 SING N N 42 NU6 C21 H14 SING N N 43 NU6 C22 H15 SING N N 44 NU6 C22 H16 SING N N 45 NU6 C23 H17 SING N N 46 NU6 C23 H18 SING N N 47 NU6 C24 H19 SING N N 48 NU6 C24 H20 SING N N 49 NU6 C25 H21 SING N N 50 NU6 C25 H22 SING N N 51 NU6 C27 H23 SING N N 52 # 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 NU6 InChI InChI 1.03 "InChI=1S/C19H22N6O2/c20-16(26)13-7-4-8-14(9-13)23-19-24-17-15(21-11-22-17)18(25-19)27-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,20,26)(H2,21,22,23,24,25)" NU6 InChIKey InChI 1.03 XAOVCENYRWWHPR-UHFFFAOYSA-N NU6 SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1cccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)c1" NU6 SMILES CACTVS 3.385 "NC(=O)c1cccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)c1" NU6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3)C(=O)N" NU6 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3)C(=O)N" # 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 NU6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[[6-(cyclohexylmethoxy)-9~{H}-purin-2-yl]amino]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 NU6 "Create component" 2016-10-20 RCSB NU6 "Initial release" 2016-11-09 RCSB #