data_3NU # _chem_comp.id 3NU _chem_comp.name "4-[3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H24 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-(3-isopropyl-1H-pyrazol-4-yl)-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-09 _chem_comp.pdbx_modified_date 2020-06-17 _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 300.402 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3NU _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 3NUP _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 3NU C1 C1 C 0 1 Y N N 24.616 35.539 -5.623 -3.284 -0.700 0.006 C1 3NU 1 3NU N1 N1 N 0 1 Y N N 24.796 36.496 -3.667 -5.468 -0.779 0.144 N1 3NU 2 3NU C2 C2 C 0 1 Y N N 25.258 35.470 -4.387 -4.362 -1.540 0.039 C2 3NU 3 3NU N2 N2 N 0 1 Y N N 23.885 37.256 -4.330 -5.075 0.564 0.176 N2 3NU 4 3NU C3 C3 C 0 1 Y N N 23.772 36.682 -5.513 -3.773 0.619 0.094 C3 3NU 5 3NU N3 N3 N 0 1 Y N N 25.185 32.843 -8.833 0.733 -1.816 -0.286 N3 3NU 6 3NU C4 C4 C 0 1 Y N N 24.446 33.923 -8.947 0.372 -0.543 -0.214 C4 3NU 7 3NU N4 N4 N 0 1 Y N N 24.228 34.831 -7.972 -0.899 -0.185 -0.121 N4 3NU 8 3NU C5 C5 C 0 1 Y N N 24.837 34.563 -6.752 -1.862 -1.103 -0.098 C5 3NU 9 3NU N5 N5 N 0 1 N N N 23.897 34.063 -10.195 1.349 0.437 -0.235 N5 3NU 10 3NU C6 C6 C 0 1 Y N N 25.644 33.429 -6.541 -1.511 -2.455 -0.174 C6 3NU 11 3NU N6 N6 N 0 1 N N N 21.077 37.077 -11.094 5.518 0.564 0.362 N6 3NU 12 3NU C7 C7 C 0 1 Y N N 25.769 32.595 -7.650 -0.172 -2.783 -0.269 C7 3NU 13 3NU C8 C8 C 0 1 N N N 22.796 37.316 -6.513 -2.938 1.874 0.095 C8 3NU 14 3NU C9 C9 C 0 1 N N N 21.390 37.344 -5.937 -3.334 2.751 -1.094 C9 3NU 15 3NU C10 C10 C 0 1 N N N 23.212 38.738 -6.879 -3.174 2.643 1.396 C10 3NU 16 3NU C11 C11 C 0 1 N N N 23.128 35.086 -10.907 2.762 0.061 -0.336 C11 3NU 17 3NU C12 C12 C 0 1 N N N 21.653 34.651 -10.866 3.556 1.217 -0.950 C12 3NU 18 3NU C13 C13 C 0 1 N N N 20.834 35.705 -11.666 5.039 0.843 -0.998 C13 3NU 19 3NU C14 C14 C 0 1 N N N 22.481 37.477 -11.094 4.802 -0.573 0.955 C14 3NU 20 3NU C15 C15 C 0 1 N N N 23.311 36.498 -10.284 3.312 -0.241 1.060 C15 3NU 21 3NU C16 C16 C 0 1 N N N 20.300 38.063 -11.870 6.969 0.336 0.373 C16 3NU 22 3NU H2 H2 H 0 1 N N N 25.984 34.734 -4.074 -4.332 -2.618 -0.009 H2 3NU 23 3NU HN5 HN5 H 0 1 N N N 24.708 33.988 -10.775 1.099 1.373 -0.182 HN5 3NU 24 3NU H6 H6 H 0 1 N N N 26.127 33.223 -5.597 -2.269 -3.224 -0.157 H6 3NU 25 3NU H7 H7 H 0 1 N N N 26.368 31.701 -7.553 0.134 -3.817 -0.328 H7 3NU 26 3NU H8 H8 H 0 1 N N N 22.815 36.698 -7.423 -1.883 1.609 0.016 H8 3NU 27 3NU H9 H9 H 0 1 N N N 20.704 37.801 -6.665 -2.730 3.658 -1.094 H9 3NU 28 3NU H9A H9A H 0 1 N N N 21.063 36.317 -5.719 -3.165 2.203 -2.022 H9A 3NU 29 3NU H9B H9B H 0 1 N N N 21.386 37.935 -5.009 -4.388 3.016 -1.015 H9B 3NU 30 3NU H10 H10 H 0 1 N N N 22.491 39.159 -7.595 -2.891 2.018 2.244 H10 3NU 31 3NU H10A H10A H 0 0 N N N 23.232 39.359 -5.971 -2.570 3.550 1.397 H10A 3NU 32 3NU H10B H10B H 0 0 N N N 24.213 38.721 -7.334 -4.228 2.908 1.476 H10B 3NU 33 3NU H11 H11 H 0 1 N N N 23.487 35.169 -11.944 2.859 -0.823 -0.966 H11 3NU 34 3NU H12 H12 H 0 1 N N N 21.538 33.656 -11.322 3.197 1.409 -1.961 H12 3NU 35 3NU H12A H12A H 0 0 N N N 21.300 34.607 -9.825 3.425 2.112 -0.342 H12A 3NU 36 3NU H13 H13 H 0 1 N N N 19.763 35.465 -11.597 5.609 1.669 -1.421 H13 3NU 37 3NU H13A H13A H 0 0 N N N 21.147 35.688 -12.720 5.170 -0.044 -1.618 H13A 3NU 38 3NU H14 H14 H 0 1 N N N 22.851 37.494 -12.130 4.935 -1.453 0.326 H14 3NU 39 3NU H14A H14A H 0 0 N N N 22.571 38.480 -10.650 5.201 -0.775 1.949 H14A 3NU 40 3NU H15 H15 H 0 1 N N N 22.973 36.494 -9.237 3.178 0.631 1.701 H15 3NU 41 3NU H15A H15A H 0 0 N N N 24.372 36.788 -10.315 2.779 -1.091 1.486 H15A 3NU 42 3NU H16 H16 H 0 1 N N N 20.470 39.069 -11.460 7.479 1.223 -0.003 H16 3NU 43 3NU H16A H16A H 0 0 N N N 20.621 38.036 -12.922 7.298 0.131 1.392 H16A 3NU 44 3NU H16B H16B H 0 0 N N N 19.230 37.818 -11.807 7.208 -0.517 -0.264 H16B 3NU 45 3NU HN1 HN1 H 0 1 N N N 25.092 36.686 -2.731 -6.380 -1.106 0.188 HN1 3NU 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 3NU C1 C2 DOUB Y N 1 3NU C5 C1 SING Y N 2 3NU C1 C3 SING Y N 3 3NU N1 C2 SING Y N 4 3NU N2 N1 SING Y N 5 3NU C2 H2 SING N N 6 3NU C3 N2 DOUB Y N 7 3NU C8 C3 SING N N 8 3NU N3 C4 DOUB Y N 9 3NU N3 C7 SING Y N 10 3NU N5 C4 SING N N 11 3NU C4 N4 SING Y N 12 3NU N4 C5 DOUB Y N 13 3NU C5 C6 SING Y N 14 3NU C11 N5 SING N N 15 3NU N5 HN5 SING N N 16 3NU C7 C6 DOUB Y N 17 3NU C6 H6 SING N N 18 3NU C16 N6 SING N N 19 3NU C13 N6 SING N N 20 3NU C14 N6 SING N N 21 3NU C7 H7 SING N N 22 3NU C10 C8 SING N N 23 3NU C8 C9 SING N N 24 3NU C8 H8 SING N N 25 3NU C9 H9 SING N N 26 3NU C9 H9A SING N N 27 3NU C9 H9B SING N N 28 3NU C10 H10 SING N N 29 3NU C10 H10A SING N N 30 3NU C10 H10B SING N N 31 3NU C11 C12 SING N N 32 3NU C11 C15 SING N N 33 3NU C11 H11 SING N N 34 3NU C13 C12 SING N N 35 3NU C12 H12 SING N N 36 3NU C12 H12A SING N N 37 3NU C13 H13 SING N N 38 3NU C13 H13A SING N N 39 3NU C14 C15 SING N N 40 3NU C14 H14 SING N N 41 3NU C14 H14A SING N N 42 3NU C15 H15 SING N N 43 3NU C15 H15A SING N N 44 3NU C16 H16 SING N N 45 3NU C16 H16A SING N N 46 3NU C16 H16B SING N N 47 3NU N1 HN1 SING N N 48 # # 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 3NU SMILES ACDLabs 12.01 "n2c(c1cnnc1C(C)C)ccnc2NC3CCN(C)CC3" 3NU SMILES_CANONICAL CACTVS 3.370 "CC(C)c1n[nH]cc1c2ccnc(NC3CCN(C)CC3)n2" 3NU SMILES CACTVS 3.370 "CC(C)c1n[nH]cc1c2ccnc(NC3CCN(C)CC3)n2" 3NU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)c1c(c[nH]n1)c2ccnc(n2)NC3CCN(CC3)C" 3NU SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)c1c(c[nH]n1)c2ccnc(n2)NC3CCN(CC3)C" 3NU InChI InChI 1.03 "InChI=1S/C16H24N6/c1-11(2)15-13(10-18-21-15)14-4-7-17-16(20-14)19-12-5-8-22(3)9-6-12/h4,7,10-12H,5-6,8-9H2,1-3H3,(H,18,21)(H,17,19,20)" 3NU InChIKey InChI 1.03 YVKZWLZGQQCODL-UHFFFAOYSA-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 3NU "SYSTEMATIC NAME" ACDLabs 12.01 "N-(1-methylpiperidin-4-yl)-4-[3-(propan-2-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine" 3NU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-(1-methylpiperidin-4-yl)-4-(3-propan-2-yl-1H-pyrazol-4-yl)pyrimidin-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 3NU "Create component" 2010-07-09 RCSB 3NU "Modify aromatic_flag" 2011-06-04 RCSB 3NU "Modify descriptor" 2011-06-04 RCSB 3NU "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3NU _pdbx_chem_comp_synonyms.name "4-(3-isopropyl-1H-pyrazol-4-yl)-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##