data_26G # _chem_comp.id 26G _chem_comp.name "2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]phenyl}ethanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-30 _chem_comp.pdbx_modified_date 2014-08-22 _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 243.304 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 26G _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 4MES _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 26G CM2 CM2 C 0 1 N N N 15.855 22.936 42.135 4.670 1.622 -1.353 CM2 26G 1 26G N4A N4A N 0 1 N N N 16.352 19.051 44.934 0.926 1.411 1.631 N4A 26G 2 26G C02 C02 C 0 1 N N N 23.055 16.999 48.271 -3.454 1.745 -0.633 C02 26G 3 26G C6 C6 C 0 1 N N N 21.544 16.961 48.149 -3.717 0.554 0.290 C6 26G 4 26G C2 C2 C 0 1 Y N N 19.551 19.089 44.975 -0.754 -2.456 -0.350 C2 26G 5 26G C5 C5 C 0 1 Y N N 20.868 17.725 47.010 -2.668 -0.503 0.058 C5 26G 6 26G C4 C4 C 0 1 Y N N 19.901 18.699 47.322 -1.497 -0.487 0.793 C4 26G 7 26G C01 C01 C 0 1 Y N N 19.242 19.384 46.318 -0.540 -1.464 0.589 C01 26G 8 26G C7A C7A C 0 1 N N N 18.205 20.446 46.727 0.736 -1.447 1.390 C7A 26G 9 26G C4A C4A C 0 1 Y N N 16.670 20.402 44.684 1.829 0.755 0.810 C4A 26G 10 26G N3A N3A N 0 1 Y N N 16.164 21.024 43.605 2.765 1.436 0.155 N3A 26G 11 26G C2A C2A C 0 1 Y N N 16.472 22.282 43.349 3.625 0.815 -0.627 C2A 26G 12 26G N1A N1A N 0 1 Y N N 17.281 22.992 44.096 3.596 -0.492 -0.791 N1A 26G 13 26G C6A C6A C 0 1 Y N N 17.853 22.462 45.195 2.694 -1.239 -0.172 C6A 26G 14 26G C5A C5A C 0 1 Y N N 17.574 21.102 45.514 1.775 -0.632 0.662 C5A 26G 15 26G C28 C28 C 0 1 Y N N 21.150 17.433 45.678 -2.877 -1.488 -0.888 C28 26G 16 26G C30 C30 C 0 1 Y N N 20.501 18.120 44.652 -1.923 -2.468 -1.089 C30 26G 17 26G O31 O31 O 0 1 N N N 23.533 18.324 48.304 -4.449 2.747 -0.414 O31 26G 18 26G H1 H1 H 0 1 N N N 15.203 22.215 41.621 5.563 1.703 -0.732 H1 26G 19 26G H2 H2 H 0 1 N N N 15.261 23.807 42.450 4.923 1.129 -2.291 H2 26G 20 26G H3 H3 H 0 1 N N N 16.651 23.263 41.450 4.280 2.619 -1.560 H3 26G 21 26G H4 H4 H 0 1 N N N 15.744 18.713 44.216 0.249 0.906 2.109 H4 26G 22 26G H5 H5 H 0 1 N N N 17.191 18.507 44.943 0.971 2.375 1.728 H5 26G 23 26G H6 H6 H 0 1 N N N 23.353 16.488 49.198 -2.469 2.159 -0.421 H6 26G 24 26G H7 H7 H 0 1 N N N 23.497 16.480 47.408 -3.494 1.415 -1.672 H7 26G 25 26G H8 H8 H 0 1 N N N 21.136 17.359 49.090 -3.678 0.884 1.329 H8 26G 26 26G H9 H9 H 0 1 N N N 21.257 15.905 48.042 -4.703 0.140 0.078 H9 26G 27 26G H10 H10 H 0 1 N N N 19.044 19.621 44.184 -0.007 -3.219 -0.509 H10 26G 28 26G H11 H11 H 0 1 N N N 19.672 18.913 48.355 -1.334 0.282 1.533 H11 26G 29 26G H12 H12 H 0 1 N N N 18.703 21.218 47.332 0.546 -1.003 2.367 H12 26G 30 26G H13 H13 H 0 1 N N N 17.416 19.964 47.324 1.098 -2.467 1.518 H13 26G 31 26G H14 H14 H 0 1 N N N 18.507 23.054 45.819 2.679 -2.310 -0.314 H14 26G 32 26G H15 H15 H 0 1 N N N 21.876 16.670 45.438 -3.792 -1.500 -1.462 H15 26G 33 26G H16 H16 H 0 1 N N N 20.731 17.904 43.619 -2.090 -3.243 -1.822 H16 26G 34 26G H17 H17 H 0 1 N N N 24.480 18.318 48.381 -4.345 3.533 -0.967 H17 26G 35 # 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 26G CM2 C2A SING N N 1 26G C2A N3A DOUB Y N 2 26G C2A N1A SING Y N 3 26G N3A C4A SING Y N 4 26G N1A C6A DOUB Y N 5 26G C30 C2 DOUB Y N 6 26G C30 C28 SING Y N 7 26G C4A N4A SING N N 8 26G C4A C5A DOUB Y N 9 26G C2 C01 SING Y N 10 26G C6A C5A SING Y N 11 26G C5A C7A SING N N 12 26G C28 C5 DOUB Y N 13 26G C01 C7A SING N N 14 26G C01 C4 DOUB Y N 15 26G C5 C4 SING Y N 16 26G C5 C6 SING N N 17 26G C6 C02 SING N N 18 26G C02 O31 SING N N 19 26G CM2 H1 SING N N 20 26G CM2 H2 SING N N 21 26G CM2 H3 SING N N 22 26G N4A H4 SING N N 23 26G N4A H5 SING N N 24 26G C02 H6 SING N N 25 26G C02 H7 SING N N 26 26G C6 H8 SING N N 27 26G C6 H9 SING N N 28 26G C2 H10 SING N N 29 26G C4 H11 SING N N 30 26G C7A H12 SING N N 31 26G C7A H13 SING N N 32 26G C6A H14 SING N N 33 26G C28 H15 SING N N 34 26G C30 H16 SING N N 35 26G O31 H17 SING N N 36 # 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 26G SMILES ACDLabs 12.01 "n1c(N)c(cnc1C)Cc2cccc(c2)CCO" 26G InChI InChI 1.03 "InChI=1S/C14H17N3O/c1-10-16-9-13(14(15)17-10)8-12-4-2-3-11(7-12)5-6-18/h2-4,7,9,18H,5-6,8H2,1H3,(H2,15,16,17)" 26G InChIKey InChI 1.03 CLAXVJRRXGSGJP-UHFFFAOYSA-N 26G SMILES_CANONICAL CACTVS 3.385 "Cc1ncc(Cc2cccc(CCO)c2)c(N)n1" 26G SMILES CACTVS 3.385 "Cc1ncc(Cc2cccc(CCO)c2)c(N)n1" 26G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ncc(c(n1)N)Cc2cccc(c2)CCO" 26G SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ncc(c(n1)N)Cc2cccc(c2)CCO" # 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 26G "SYSTEMATIC NAME" ACDLabs 12.01 "2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]phenyl}ethanol" 26G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]phenyl]ethanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 26G "Create component" 2013-08-30 RCSB 26G "Initial release" 2014-08-27 RCSB #