data_RBS # _chem_comp.id RBS _chem_comp.name "N-(4-PHENYLAMINO-QUINAZOLIN-6-YL)-ACRYLAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-08-02 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 290.319 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RBS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 RBS O61 O61 O 0 1 N N N 7.809 -39.373 27.236 -1.582 -1.868 -3.185 O61 RBS 1 RBS C10 C10 C 0 1 N N N 7.155 -40.027 26.435 -0.575 -2.393 -2.715 C10 RBS 2 RBS C11 C11 C 0 1 N N N 7.824 -40.644 25.194 -0.212 -3.825 -3.071 C11 RBS 3 RBS C51 C51 C 0 1 N N N 7.805 -39.806 23.891 -0.026 -3.928 -4.543 C51 RBS 4 RBS N11 N11 N 0 1 N N N 5.826 -40.197 26.544 0.348 -1.801 -1.840 N11 RBS 5 RBS C9 C9 C 0 1 Y N N 4.945 -39.695 27.484 0.328 -0.511 -1.310 C9 RBS 6 RBS C8 C8 C 0 1 Y N N 5.334 -38.907 28.574 1.338 -0.090 -0.451 C8 RBS 7 RBS C13 C13 C 0 1 Y N N 3.582 -40.013 27.346 -0.702 0.363 -1.639 C13 RBS 8 RBS C17 C17 C 0 1 Y N N 2.624 -39.546 28.257 -0.720 1.656 -1.107 C17 RBS 9 RBS C18 C18 C 0 1 Y N N 3.034 -38.745 29.325 0.278 2.104 -0.244 C18 RBS 10 RBS C7 C7 C 0 1 Y N N 4.381 -38.444 29.483 1.313 1.211 0.079 C7 RBS 11 RBS C6 C6 C 0 1 Y N N 4.765 -37.663 30.557 2.292 1.694 0.944 C6 RBS 12 RBS N3 N3 N 0 1 Y N N 3.816 -37.205 31.425 2.288 2.936 1.464 N3 RBS 13 RBS C19 C19 C 0 1 Y N N 2.521 -37.514 31.258 1.251 3.699 1.084 C19 RBS 14 RBS N2 N2 N 0 1 Y N N 2.133 -38.269 30.215 0.244 3.351 0.257 N2 RBS 15 RBS N1 N1 N 0 1 N N N 6.098 -37.394 30.669 3.368 0.851 1.316 N1 RBS 16 RBS C5 C5 C 0 1 Y N N 6.734 -36.654 31.614 4.153 0.774 2.478 C5 RBS 17 RBS C4 C4 C 0 1 Y N N 6.065 -36.036 32.665 3.614 1.134 3.717 C4 RBS 18 RBS C20 C20 C 0 1 Y N N 8.117 -36.513 31.499 5.479 0.337 2.403 C20 RBS 19 RBS C21 C21 C 0 1 Y N N 8.825 -35.764 32.439 6.259 0.261 3.557 C21 RBS 20 RBS C22 C22 C 0 1 Y N N 8.155 -35.156 33.497 5.717 0.622 4.791 C22 RBS 21 RBS C3 C3 C 0 1 Y N N 6.776 -35.296 33.601 4.395 1.058 4.871 C3 RBS 22 RBS H111 1H11 H 0 0 N N N 7.297 -41.585 24.979 -1.034 -4.471 -2.745 H111 RBS 23 RBS H511 1H51 H 0 0 N N N 7.800 -38.735 24.143 0.239 -4.881 -4.988 H511 RBS 24 RBS H512 2H51 H 0 0 N N N 8.699 -40.038 23.293 0.012 -3.039 -5.163 H512 RBS 25 RBS HN11 HN11 H 0 0 N N N 5.412 -40.773 25.839 1.137 -2.393 -1.555 HN11 RBS 26 RBS H8 H8 H 0 1 N N N 6.375 -38.656 28.712 2.138 -0.784 -0.202 H8 RBS 27 RBS H13 H13 H 0 1 N N N 3.266 -40.631 26.519 -1.500 0.054 -2.308 H13 RBS 28 RBS H17 H17 H 0 1 N N N 1.582 -39.802 28.134 -1.537 2.321 -1.379 H17 RBS 29 RBS H19 H19 H 0 1 N N N 1.787 -37.155 31.964 1.217 4.705 1.485 H19 RBS 30 RBS HN1 HN1 H 0 1 N N N 6.683 -37.794 29.963 3.612 0.175 0.603 HN1 RBS 31 RBS H4 H4 H 0 1 N N N 4.993 -36.131 32.753 2.585 1.476 3.791 H4 RBS 32 RBS H20 H20 H 0 1 N N N 8.641 -36.985 30.681 5.911 0.054 1.447 H20 RBS 33 RBS H21 H21 H 0 1 N N N 9.895 -35.656 32.346 7.289 -0.079 3.494 H21 RBS 34 RBS H22 H22 H 0 1 N N N 8.701 -34.581 34.230 6.325 0.563 5.689 H22 RBS 35 RBS H3 H3 H 0 1 N N N 6.252 -34.824 34.419 3.973 1.340 5.831 H3 RBS 36 # 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 RBS O61 C10 DOUB N N 1 RBS C10 C11 SING N N 2 RBS C10 N11 SING N N 3 RBS C11 C51 DOUB N N 4 RBS C11 H111 SING N N 5 RBS C51 H511 SING N N 6 RBS C51 H512 SING N N 7 RBS N11 C9 SING N N 8 RBS N11 HN11 SING N N 9 RBS C9 C13 DOUB Y N 10 RBS C9 C8 SING Y N 11 RBS C8 C7 DOUB Y N 12 RBS C8 H8 SING N N 13 RBS C13 C17 SING Y N 14 RBS C13 H13 SING N N 15 RBS C17 C18 DOUB Y N 16 RBS C17 H17 SING N N 17 RBS C18 C7 SING Y N 18 RBS C18 N2 SING Y N 19 RBS C7 C6 SING Y N 20 RBS C6 N1 SING N N 21 RBS C6 N3 DOUB Y N 22 RBS N3 C19 SING Y N 23 RBS C19 N2 DOUB Y N 24 RBS C19 H19 SING N N 25 RBS N1 C5 SING N N 26 RBS N1 HN1 SING N N 27 RBS C5 C20 DOUB Y N 28 RBS C5 C4 SING Y N 29 RBS C4 C3 DOUB Y N 30 RBS C4 H4 SING N N 31 RBS C20 C21 SING Y N 32 RBS C20 H20 SING N N 33 RBS C21 C22 DOUB Y N 34 RBS C21 H21 SING N N 35 RBS C22 C3 SING Y N 36 RBS C22 H22 SING N N 37 RBS C3 H3 SING N N 38 # 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 RBS SMILES ACDLabs 10.04 "O=C(/C=C)Nc3cc1c(ncnc1Nc2ccccc2)cc3" RBS SMILES_CANONICAL CACTVS 3.341 "C=CC(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1" RBS SMILES CACTVS 3.341 "C=CC(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1" RBS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc3ccccc3" RBS SMILES "OpenEye OEToolkits" 1.5.0 "C=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc3ccccc3" RBS InChI InChI 1.03 "InChI=1S/C17H14N4O/c1-2-16(22)20-13-8-9-15-14(10-13)17(19-11-18-15)21-12-6-4-3-5-7-12/h2-11H,1H2,(H,20,22)(H,18,19,21)" RBS InChIKey InChI 1.03 JGWHILNNHLDARR-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 RBS "SYSTEMATIC NAME" ACDLabs 10.04 "N-[4-(phenylamino)quinazolin-6-yl]prop-2-enamide" RBS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(4-phenylazanylquinazolin-6-yl)prop-2-enamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RBS "Create component" 2006-08-02 RCSB RBS "Modify descriptor" 2011-06-04 RCSB #