data_2UG # _chem_comp.id 2UG _chem_comp.name "4'-(cyclopropylmethyl)-N~2~-(pyridin-4-yl)-4,5'-bipyrimidine-2,2'-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-08 _chem_comp.pdbx_modified_date 2014-10-24 _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 319.364 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2UG _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 4PH4 _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 2UG C1 C1 C 0 1 Y N N 2.284 6.548 -13.643 3.153 1.862 -0.622 C1 2UG 1 2UG C2 C2 C 0 1 Y N N 1.266 5.631 -13.365 2.286 0.922 -0.057 C2 2UG 2 2UG C3 C3 C 0 1 Y N N 0.813 4.717 -14.450 0.832 1.191 0.040 C3 2UG 3 2UG C11 C4 C 0 1 Y N N -1.150 -0.554 -13.568 -4.083 0.432 0.769 C11 2UG 4 2UG C12 C5 C 0 1 Y N N 0.699 5.734 -12.071 2.826 -0.280 0.412 C12 2UG 5 2UG C13 C6 C 0 1 N N N -0.239 4.719 -11.458 1.936 -1.328 1.030 C13 2UG 6 2UG C14 C7 C 0 1 N N N -1.671 5.186 -11.172 1.547 -2.357 -0.033 C14 2UG 7 2UG C15 C8 C 0 1 N N N -2.177 4.944 -9.792 2.023 -3.797 0.170 C15 2UG 8 2UG C16 C9 C 0 1 N N N -1.904 6.339 -10.244 0.547 -3.444 0.368 C16 2UG 9 2UG N N1 N 0 1 N N N 2.334 8.584 -10.815 6.272 0.182 -0.326 N 2UG 10 2UG C C10 C 0 1 Y N N 2.037 7.571 -11.634 4.916 0.434 -0.235 C 2UG 11 2UG N6 N2 N 0 1 Y N N 1.076 6.712 -11.227 4.126 -0.483 0.307 N6 2UG 12 2UG N1 N3 N 0 1 Y N N 2.685 7.519 -12.818 4.442 1.584 -0.692 N1 2UG 13 2UG N5 N4 N 0 1 Y N N 0.364 3.503 -14.078 -0.053 0.243 -0.259 N5 2UG 14 2UG C6 C11 C 0 1 Y N N 0.064 2.645 -15.071 -1.352 0.481 -0.172 C6 2UG 15 2UG N2 N5 N 0 1 Y N N 0.158 2.889 -16.388 -1.819 1.661 0.211 N2 2UG 16 2UG C5 C12 C 0 1 Y N N 0.597 4.111 -16.715 -0.997 2.651 0.524 C5 2UG 17 2UG C4 C13 C 0 1 Y N N 0.935 5.068 -15.788 0.368 2.444 0.454 C4 2UG 18 2UG N3 N6 N 0 1 N N N -0.361 1.392 -14.752 -2.247 -0.528 -0.491 N3 2UG 19 2UG C7 C14 C 0 1 Y N N -0.582 0.716 -13.536 -3.613 -0.335 -0.296 C7 2UG 20 2UG C10 C15 C 0 1 Y N N -1.368 -1.204 -12.363 -5.443 0.599 0.927 C10 2UG 21 2UG N4 N7 N 0 1 Y N N -1.053 -0.688 -11.171 -6.294 0.044 0.085 N4 2UG 22 2UG C9 C16 C 0 1 Y N N -0.495 0.528 -11.162 -5.890 -0.689 -0.935 C9 2UG 23 2UG C8 C17 C 0 1 Y N N -0.248 1.272 -12.304 -4.546 -0.904 -1.163 C8 2UG 24 2UG H1 H1 H 0 1 N N N 2.784 6.465 -14.597 2.773 2.800 -1.000 H1 2UG 25 2UG H2 H2 H 0 1 N N N -1.414 -1.020 -14.506 -3.391 0.886 1.464 H2 2UG 26 2UG H3 H3 H 0 1 N N N -0.299 3.863 -12.146 2.469 -1.826 1.840 H3 2UG 27 2UG H4 H4 H 0 1 N N N 0.201 4.392 -10.504 1.036 -0.854 1.423 H4 2UG 28 2UG H5 H5 H 0 1 N N N -2.392 5.061 -11.994 1.500 -1.982 -1.056 H5 2UG 29 2UG H6 H6 H 0 1 N N N -3.214 4.610 -9.638 2.289 -4.370 -0.718 H6 2UG 30 2UG H7 H7 H 0 1 N N N -1.524 4.472 -9.043 2.613 -4.011 1.062 H7 2UG 31 2UG H8 H8 H 0 1 N N N -1.049 6.894 -9.831 0.166 -3.425 1.389 H8 2UG 32 2UG H9 H9 H 0 1 N N N -2.739 7.032 -10.426 -0.158 -3.784 -0.391 H9 2UG 33 2UG H10 H10 H 0 1 N N N 3.026 9.166 -11.242 6.633 -0.655 0.004 H10 2UG 34 2UG H11 H11 H 0 1 N N N 1.510 9.122 -10.637 6.863 0.843 -0.720 H11 2UG 35 2UG H12 H12 H 0 1 N N N 0.690 4.358 -17.762 -1.389 3.608 0.834 H12 2UG 36 2UG H13 H13 H 0 1 N N N 1.279 6.047 -16.086 1.061 3.234 0.703 H13 2UG 37 2UG H14 H14 H 0 1 N N N -0.559 0.829 -15.555 -1.922 -1.369 -0.849 H14 2UG 38 2UG H15 H15 H 0 1 N N N -1.819 -2.185 -12.389 -5.816 1.191 1.750 H15 2UG 39 2UG H16 H16 H 0 1 N N N -0.221 0.955 -10.208 -6.619 -1.126 -1.601 H16 2UG 40 2UG H17 H17 H 0 1 N N N 0.192 2.256 -12.240 -4.222 -1.504 -2.000 H17 2UG 41 # 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 2UG C5 N2 DOUB Y N 1 2UG C5 C4 SING Y N 2 2UG N2 C6 SING Y N 3 2UG C4 C3 DOUB Y N 4 2UG C6 N3 SING N N 5 2UG C6 N5 DOUB Y N 6 2UG N3 C7 SING N N 7 2UG C3 N5 SING Y N 8 2UG C3 C2 SING N N 9 2UG C1 C2 DOUB Y N 10 2UG C1 N1 SING Y N 11 2UG C11 C7 DOUB Y N 12 2UG C11 C10 SING Y N 13 2UG C7 C8 SING Y N 14 2UG C2 C12 SING Y N 15 2UG N1 C DOUB Y N 16 2UG C10 N4 DOUB Y N 17 2UG C8 C9 DOUB Y N 18 2UG C12 C13 SING N N 19 2UG C12 N6 DOUB Y N 20 2UG C N6 SING Y N 21 2UG C N SING N N 22 2UG C13 C14 SING N N 23 2UG C14 C16 SING N N 24 2UG C14 C15 SING N N 25 2UG N4 C9 SING Y N 26 2UG C16 C15 SING N N 27 2UG C1 H1 SING N N 28 2UG C11 H2 SING N N 29 2UG C13 H3 SING N N 30 2UG C13 H4 SING N N 31 2UG C14 H5 SING N N 32 2UG C15 H6 SING N N 33 2UG C15 H7 SING N N 34 2UG C16 H8 SING N N 35 2UG C16 H9 SING N N 36 2UG N H10 SING N N 37 2UG N H11 SING N N 38 2UG C5 H12 SING N N 39 2UG C4 H13 SING N N 40 2UG N3 H14 SING N N 41 2UG C10 H15 SING N N 42 2UG C9 H16 SING N N 43 2UG C8 H17 SING N N 44 # 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 2UG SMILES ACDLabs 12.01 "n1c(ccnc1Nc2ccncc2)c3cnc(nc3CC4CC4)N" 2UG InChI InChI 1.03 "InChI=1S/C17H17N7/c18-16-21-10-13(15(23-16)9-11-1-2-11)14-5-8-20-17(24-14)22-12-3-6-19-7-4-12/h3-8,10-11H,1-2,9H2,(H2,18,21,23)(H,19,20,22,24)" 2UG InChIKey InChI 1.03 XXSDLQLNIVFIJI-UHFFFAOYSA-N 2UG SMILES_CANONICAL CACTVS 3.385 "Nc1ncc(c(CC2CC2)n1)c3ccnc(Nc4ccncc4)n3" 2UG SMILES CACTVS 3.385 "Nc1ncc(c(CC2CC2)n1)c3ccnc(Nc4ccncc4)n3" 2UG SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cnccc1Nc2nccc(n2)c3cnc(nc3CC4CC4)N" 2UG SMILES "OpenEye OEToolkits" 1.9.2 "c1cnccc1Nc2nccc(n2)c3cnc(nc3CC4CC4)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 2UG "SYSTEMATIC NAME" ACDLabs 12.01 "4'-(cyclopropylmethyl)-N~2~-(pyridin-4-yl)-4,5'-bipyrimidine-2,2'-diamine" 2UG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(cyclopropylmethyl)-5-[2-(pyridin-4-ylamino)pyrimidin-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 2UG "Create component" 2014-05-08 RCSB 2UG "Modify descriptor" 2014-09-05 RCSB 2UG "Initial release" 2014-10-29 RCSB #