data_51P # _chem_comp.id 51P _chem_comp.name "5-[(1Z)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-05-23 _chem_comp.pdbx_modified_date 2011-06-04 _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 296.324 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 51P _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 3GYF _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 51P "C'1" "C'1" C 0 1 Y N N 3.551 -3.317 3.336 -2.271 0.350 0.643 "C'1" 51P 1 51P "C'2" "C'2" C 0 1 Y N N 4.914 -3.025 3.415 -3.157 -0.167 -0.314 "C'2" 51P 2 51P "C'3" "C'3" C 0 1 Y N N 5.856 -3.980 3.056 -3.765 -1.391 -0.096 "C'3" 51P 3 51P "C'4" "C'4" C 0 1 Y N N 5.411 -5.217 2.606 -3.499 -2.101 1.061 "C'4" 51P 4 51P "C'5" "C'5" C 0 1 Y N N 4.053 -5.516 2.538 -2.625 -1.596 2.008 "C'5" 51P 5 51P "C'6" "C'6" C 0 1 Y N N 3.116 -4.569 2.896 -2.006 -0.380 1.804 "C'6" 51P 6 51P "N1'" "N1'" N 0 1 Y N N 1.671 -4.298 9.427 3.401 -1.495 -0.382 "N1'" 51P 7 51P C10 C10 C 0 1 N N N 2.024 -1.410 2.574 -2.420 2.924 0.528 C10 51P 8 51P C11 C11 C 0 1 N N N 2.648 -2.319 3.692 -1.619 1.652 0.421 C11 51P 9 51P C13 C13 C 0 1 N N N 6.807 -1.560 3.665 -4.330 -0.057 -2.378 C13 51P 10 51P O13 O13 O 0 1 N N N 5.288 -1.782 3.879 -3.418 0.532 -1.449 O13 51P 11 51P "C2'" "C2'" C 0 1 Y N N 0.546 -3.800 9.846 4.410 -0.660 -0.194 "C2'" 51P 12 51P "N2'" "N2'" N 0 1 N N N 0.105 -4.216 11.003 5.702 -1.153 -0.252 "N2'" 51P 13 51P "N3'" "N3'" N 0 1 Y N N -0.108 -2.880 9.062 4.230 0.632 0.047 "N3'" 51P 14 51P "C4'" "C4'" C 0 1 Y N N 0.326 -2.462 7.866 3.006 1.149 0.111 "C4'" 51P 15 51P "N4'" "N4'" N 0 1 N N N -0.456 -1.534 7.236 2.819 2.497 0.362 "N4'" 51P 16 51P "C5'" "C5'" C 0 1 Y N N 1.524 -3.017 7.394 1.912 0.298 -0.082 "C5'" 51P 17 51P "C6'" "C6'" C 0 1 Y N N 2.347 -2.941 6.259 0.448 0.461 -0.093 "C6'" 51P 18 51P "C7'" "C7'" C 0 1 Y N N 3.399 -3.759 6.430 -0.058 -0.774 -0.342 "C7'" 51P 19 51P "C8'" "C8'" C 0 1 Y N N 2.166 -3.947 8.247 2.143 -1.063 -0.335 "C8'" 51P 20 51P "O8'" "O8'" O 0 1 Y N N 3.271 -4.411 7.645 0.947 -1.657 -0.482 "O8'" 51P 21 51P "C9'" "C9'" C 0 1 N N N 2.101 -2.030 5.073 -0.309 1.705 0.124 "C9'" 51P 22 51P "H'3" "H'3" H 0 1 N N N 6.912 -3.766 3.125 -4.448 -1.792 -0.830 "H'3" 51P 23 51P "H'4" "H'4" H 0 1 N N N 6.133 -5.961 2.303 -3.976 -3.056 1.226 "H'4" 51P 24 51P "H'5" "H'5" H 0 1 N N N 3.732 -6.492 2.204 -2.424 -2.157 2.908 "H'5" 51P 25 51P "H'6" "H'6" H 0 1 N N N 2.061 -4.793 2.837 -1.325 0.012 2.545 "H'6" 51P 26 51P H10 H10 H 0 1 N N N 1.338 -0.682 3.033 -2.388 3.288 1.555 H10 51P 27 51P H10A H10A H 0 0 N N N 2.827 -0.875 2.046 -1.997 3.676 -0.138 H10A 51P 28 51P H10B H10B H 0 0 N N N 1.470 -2.036 1.860 -3.453 2.727 0.244 H10B 51P 29 51P H13 H13 H 0 1 N N N 7.089 -0.565 4.040 -5.297 -0.203 -1.895 H13 51P 30 51P H13A H13A H 0 0 N N N 7.371 -2.331 4.211 -4.450 0.602 -3.238 H13A 51P 31 51P H13B H13B H 0 0 N N N 7.040 -1.627 2.592 -3.941 -1.020 -2.709 H13B 51P 32 51P "HN2'" "HN2'" H 0 0 N N N 0.746 -4.882 11.385 5.855 -2.095 -0.427 "HN2'" 51P 33 51P HN2A HN2A H 0 0 N N N 0.021 -3.439 11.627 6.455 -0.557 -0.117 HN2A 51P 34 51P "HN4'" "HN4'" H 0 0 N N N -1.249 -1.323 7.807 3.585 3.076 0.494 "HN4'" 51P 35 51P HN4A HN4A H 0 0 N N N 0.075 -0.701 7.082 1.921 2.862 0.406 HN4A 51P 36 51P "H7'" "H7'" H 0 1 N N N 4.213 -3.887 5.732 -1.109 -1.012 -0.417 "H7'" 51P 37 51P "H9'" "H9'" H 0 1 N N N 1.511 -1.137 5.220 0.188 2.661 0.043 "H9'" 51P 38 # 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 51P "C'6" "C'1" DOUB Y N 1 51P "C'1" "C'2" SING Y N 2 51P "C'1" C11 SING N N 3 51P "C'3" "C'2" DOUB Y N 4 51P "C'2" O13 SING N N 5 51P "C'4" "C'3" SING Y N 6 51P "C'3" "H'3" SING N N 7 51P "C'5" "C'4" DOUB Y N 8 51P "C'4" "H'4" SING N N 9 51P "C'5" "C'6" SING Y N 10 51P "C'5" "H'5" SING N N 11 51P "C'6" "H'6" SING N N 12 51P "C8'" "N1'" DOUB Y N 13 51P "N1'" "C2'" SING Y N 14 51P C10 C11 SING N N 15 51P C10 H10 SING N N 16 51P C10 H10A SING N N 17 51P C10 H10B SING N Z 18 51P C11 "C9'" DOUB N N 19 51P C13 O13 SING N N 20 51P C13 H13 SING N N 21 51P C13 H13A SING N N 22 51P C13 H13B SING N N 23 51P "N3'" "C2'" DOUB Y N 24 51P "C2'" "N2'" SING N N 25 51P "N2'" "HN2'" SING N N 26 51P "N2'" HN2A SING N N 27 51P "C4'" "N3'" SING Y N 28 51P "N4'" "C4'" SING N N 29 51P "C5'" "C4'" DOUB Y N 30 51P "N4'" "HN4'" SING N N 31 51P "N4'" HN4A SING N N 32 51P "C6'" "C5'" SING Y N 33 51P "C5'" "C8'" SING Y N 34 51P "C9'" "C6'" SING N N 35 51P "C6'" "C7'" DOUB Y N 36 51P "C7'" "O8'" SING Y N 37 51P "C7'" "H7'" SING N N 38 51P "O8'" "C8'" SING Y N 39 51P "C9'" "H9'" SING N N 40 # 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 51P SMILES ACDLabs 12.01 "n1c(c2c(nc1N)occ2/C=C(\c3ccccc3OC)C)N" 51P SMILES_CANONICAL CACTVS 3.370 "COc1ccccc1\C(C)=C/c2coc3nc(N)nc(N)c23" 51P SMILES CACTVS 3.370 "COc1ccccc1C(C)=Cc2coc3nc(N)nc(N)c23" 51P SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C/C(=C/c1coc2c1c(nc(n2)N)N)/c3ccccc3OC" 51P SMILES "OpenEye OEToolkits" 1.7.0 "CC(=Cc1coc2c1c(nc(n2)N)N)c3ccccc3OC" 51P InChI InChI 1.03 "InChI=1S/C16H16N4O2/c1-9(11-5-3-4-6-12(11)21-2)7-10-8-22-15-13(10)14(17)19-16(18)20-15/h3-8H,1-2H3,(H4,17,18,19,20)/b9-7-" 51P InChIKey InChI 1.03 JXICVPBZQSPDOK-CLFYSBASSA-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 51P "SYSTEMATIC NAME" ACDLabs 12.01 "5-[(1Z)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine" 51P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "5-[(Z)-2-(2-methoxyphenyl)prop-1-enyl]furo[2,3-d]pyrimidine-2,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 51P "Create component" 2008-05-23 RCSB 51P "Other modification" 2010-11-17 RCSB 51P "Modify aromatic_flag" 2011-06-04 RCSB 51P "Modify descriptor" 2011-06-04 RCSB #