data_3RF # _chem_comp.id 3RF _chem_comp.name "N~2~-(4-aminophenyl)-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-14 _chem_comp.pdbx_modified_date 2015-01-09 _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 357.412 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3RF _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 4WNO _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 3RF C13 C1 C 0 1 Y N N -2.702 -40.698 -18.839 0.338 3.973 -0.034 C13 3RF 1 3RF C15 C2 C 0 1 Y N N -0.669 -39.453 -19.346 -1.980 4.583 -0.090 C15 3RF 2 3RF C17 C3 C 0 1 Y N N -4.225 -39.844 -16.998 0.939 1.584 -0.034 C17 3RF 3 3RF C22 C4 C 0 1 Y N N -7.929 -41.465 -14.937 4.106 -1.216 0.042 C22 3RF 4 3RF C24 C5 C 0 1 N N N -9.317 -40.089 -13.755 5.426 -3.302 0.845 C24 3RF 5 3RF C26 C6 C 0 1 Y N N -6.751 -40.761 -15.220 2.934 -0.543 0.011 C26 3RF 6 3RF N01 N1 N 0 1 N N N -7.653 -37.452 -10.768 -6.557 -2.658 0.185 N01 3RF 7 3RF C02 C7 C 0 1 Y N N -6.679 -37.338 -11.811 -5.202 -2.314 0.107 C02 3RF 8 3RF C03 C8 C 0 1 Y N N -5.338 -37.604 -11.537 -4.728 -1.201 0.788 C03 3RF 9 3RF C04 C9 C 0 1 Y N N -4.393 -37.481 -12.558 -3.392 -0.861 0.711 C04 3RF 10 3RF C05 C10 C 0 1 Y N N -7.089 -36.949 -13.074 -4.332 -3.089 -0.648 C05 3RF 11 3RF C06 C11 C 0 1 Y N N -6.147 -36.822 -14.098 -2.994 -2.753 -0.720 C06 3RF 12 3RF C07 C12 C 0 1 Y N N -4.819 -37.111 -13.830 -2.523 -1.633 -0.048 C07 3RF 13 3RF N08 N2 N 0 1 N N N -3.855 -36.951 -14.870 -1.166 -1.291 -0.122 N08 3RF 14 3RF C09 C13 C 0 1 Y N N -3.632 -37.941 -15.865 -0.785 0.039 -0.100 C09 3RF 15 3RF N10 N3 N 0 1 Y N N -2.527 -37.796 -16.594 -1.724 0.966 -0.121 N10 3RF 16 3RF C11 C14 C 0 1 Y N N -2.196 -38.691 -17.580 -1.395 2.266 -0.100 C11 3RF 17 3RF C12 C15 C 0 1 Y N N -3.038 -39.757 -17.826 -0.025 2.622 -0.056 C12 3RF 18 3RF C14 C16 C 0 1 Y N N -1.524 -40.544 -19.596 -0.633 4.931 -0.051 C14 3RF 19 3RF C16 C17 C 0 1 Y N N -0.981 -38.533 -18.340 -2.367 3.276 -0.112 C16 3RF 20 3RF N18 N4 N 0 1 N N N -5.097 -40.919 -17.250 2.287 1.871 0.010 N18 3RF 21 3RF C19 C18 C 0 1 Y N N -6.240 -41.241 -16.455 3.225 0.831 0.031 C19 3RF 22 3RF N20 N5 N 0 1 Y N N -7.064 -42.212 -16.896 4.529 0.970 0.072 N20 3RF 23 3RF N21 N6 N 0 1 Y N N -8.054 -42.321 -15.975 5.104 -0.308 0.086 N21 3RF 24 3RF C23 C19 C 0 1 N N N -9.061 -41.584 -13.843 4.269 -2.714 0.035 C23 3RF 25 3RF C25 C20 C 0 1 N N N -8.354 -40.721 -12.786 5.492 -3.288 -0.684 C25 3RF 26 3RF N27 N7 N 0 1 Y N N -4.492 -38.941 -16.044 0.512 0.329 -0.058 N27 3RF 27 3RF H131 H1 H 0 0 N N N -3.355 -41.537 -19.029 1.380 4.255 0.001 H131 3RF 28 3RF H151 H2 H 0 0 N N N 0.229 -39.327 -19.932 -2.730 5.360 -0.099 H151 3RF 29 3RF H241 H3 H 0 0 N N N -8.940 -39.422 -14.544 6.070 -2.605 1.383 H241 3RF 30 3RF H242 H4 H 0 0 N N N -10.290 -39.721 -13.398 5.262 -4.263 1.333 H242 3RF 31 3RF H261 H5 H 0 0 N N N -6.309 -39.989 -14.607 1.948 -0.983 -0.023 H261 3RF 32 3RF H011 H6 H 0 0 N N N -7.204 -37.740 -9.922 -7.164 -2.119 0.715 H011 3RF 33 3RF H012 H7 H 0 0 N N N -8.094 -36.566 -10.626 -6.888 -3.435 -0.292 H012 3RF 34 3RF H031 H8 H 0 0 N N N -5.033 -37.902 -10.545 -5.405 -0.600 1.379 H031 3RF 35 3RF H041 H9 H 0 0 N N N -3.348 -37.670 -12.363 -3.024 0.005 1.241 H041 3RF 36 3RF H051 H10 H 0 0 N N N -8.132 -36.745 -13.267 -4.700 -3.955 -1.178 H051 3RF 37 3RF H061 H11 H 0 0 N N N -6.450 -36.503 -15.084 -2.318 -3.353 -1.311 H061 3RF 38 3RF H081 H12 H 0 0 N N N -3.315 -36.110 -14.900 -0.493 -1.987 -0.189 H081 3RF 39 3RF H141 H13 H 0 0 N N N -1.277 -41.260 -20.366 -0.353 5.974 -0.034 H141 3RF 40 3RF H161 H14 H 0 0 N N N -0.315 -37.708 -18.133 -3.416 3.020 -0.137 H161 3RF 41 3RF H181 H15 H 0 0 N N N -4.903 -41.499 -18.041 2.586 2.794 0.026 H181 3RF 42 3RF H211 H16 H 0 0 N N N -8.807 -42.974 -16.057 6.053 -0.505 0.115 H211 3RF 43 3RF H231 H17 H 0 0 N N N -9.761 -42.419 -13.692 3.344 -3.288 -0.010 H231 3RF 44 3RF H251 H18 H 0 0 N N N -8.626 -40.818 -11.725 6.178 -2.582 -1.151 H251 3RF 45 3RF H252 H19 H 0 0 N N N -7.276 -40.520 -12.871 5.371 -4.240 -1.201 H252 3RF 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 3RF C14 C15 DOUB Y N 1 3RF C14 C13 SING Y N 2 3RF C15 C16 SING Y N 3 3RF C13 C12 DOUB Y N 4 3RF C16 C11 DOUB Y N 5 3RF C12 C11 SING Y N 6 3RF C12 C17 SING Y N 7 3RF C11 N10 SING Y N 8 3RF N18 C17 SING N N 9 3RF N18 C19 SING N N 10 3RF C17 N27 DOUB Y N 11 3RF N20 C19 DOUB Y N 12 3RF N20 N21 SING Y N 13 3RF N10 C09 DOUB Y N 14 3RF C19 C26 SING Y N 15 3RF N27 C09 SING Y N 16 3RF N21 C22 SING Y N 17 3RF C09 N08 SING N N 18 3RF C26 C22 DOUB Y N 19 3RF C22 C23 SING N N 20 3RF N08 C07 SING N N 21 3RF C06 C07 DOUB Y N 22 3RF C06 C05 SING Y N 23 3RF C23 C24 SING N N 24 3RF C23 C25 SING N N 25 3RF C07 C04 SING Y N 26 3RF C24 C25 SING N N 27 3RF C05 C02 DOUB Y N 28 3RF C04 C03 DOUB Y N 29 3RF C02 C03 SING Y N 30 3RF C02 N01 SING N N 31 3RF C13 H131 SING N N 32 3RF C15 H151 SING N N 33 3RF C24 H241 SING N N 34 3RF C24 H242 SING N N 35 3RF C26 H261 SING N N 36 3RF N01 H011 SING N N 37 3RF N01 H012 SING N N 38 3RF C03 H031 SING N N 39 3RF C04 H041 SING N N 40 3RF C05 H051 SING N N 41 3RF C06 H061 SING N N 42 3RF N08 H081 SING N N 43 3RF C14 H141 SING N N 44 3RF C16 H161 SING N N 45 3RF N18 H181 SING N N 46 3RF N21 H211 SING N N 47 3RF C23 H231 SING N N 48 3RF C25 H251 SING N N 49 3RF C25 H252 SING N N 50 # 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 3RF SMILES ACDLabs 12.01 "n1c(nc4c(c1Nc2nnc(c2)C3CC3)cccc4)Nc5ccc(N)cc5" 3RF InChI InChI 1.03 "InChI=1S/C20H19N7/c21-13-7-9-14(10-8-13)22-20-23-16-4-2-1-3-15(16)19(25-20)24-18-11-17(26-27-18)12-5-6-12/h1-4,7-12H,5-6,21H2,(H3,22,23,24,25,26,27)" 3RF InChIKey InChI 1.03 CWKAMSLBSGZMJZ-UHFFFAOYSA-N 3RF SMILES_CANONICAL CACTVS 3.385 "Nc1ccc(Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2)cc1" 3RF SMILES CACTVS 3.385 "Nc1ccc(Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2)cc1" 3RF SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3)N)Nc4cc([nH]n4)C5CC5" 3RF SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3)N)Nc4cc([nH]n4)C5CC5" # 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 3RF "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-(4-aminophenyl)-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine" 3RF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N2-(4-aminophenyl)-N4-(5-cyclopropyl-1H-pyrazol-3-yl)quinazoline-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 3RF "Create component" 2014-10-14 RCSB 3RF "Initial release" 2015-01-14 RCSB #