data_OF7 # _chem_comp.id OF7 _chem_comp.name "[2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)phenyl]acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H19 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-24 _chem_comp.pdbx_modified_date 2019-09-27 _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 417.417 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OF7 _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 6PF4 _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 OF7 N1 N1 N 0 1 N N N 31.417 -42.046 -14.736 5.773 -0.876 1.536 N1 OF7 1 OF7 C1 C1 C 0 1 Y N N 30.487 -41.201 -15.321 5.267 0.214 0.942 C1 OF7 2 OF7 O1 O1 O 0 1 N N N 27.389 -42.646 -14.338 3.382 -1.416 -1.576 O1 OF7 3 OF7 N2 N2 N 0 1 N N N 29.525 -43.255 -13.909 4.666 -2.293 0.034 N2 OF7 4 OF7 C2 C2 C 0 1 Y N N 29.125 -41.315 -15.246 4.418 0.059 -0.162 C2 OF7 5 OF7 O2 O2 O 0 1 N N N 23.644 -38.012 -10.915 -2.874 2.599 0.469 O2 OF7 6 OF7 N3 N3 N 0 1 Y N N 30.777 -40.096 -16.079 5.391 1.553 1.172 N3 OF7 7 OF7 C3 C3 C 0 1 N N N 28.596 -42.451 -14.466 4.117 -1.243 -0.619 C3 OF7 8 OF7 O3 O3 O 0 1 N N N 28.224 -35.695 -10.464 -4.023 -2.772 0.517 O3 OF7 9 OF7 C10 C4 C 0 1 Y N N 24.508 -38.900 -13.532 -0.208 2.827 -0.326 C10 OF7 10 OF7 C11 C5 C 0 1 Y N N 25.333 -38.269 -12.571 -0.944 1.647 -0.441 C11 OF7 11 OF7 C12 C6 C 0 1 Y N N 26.727 -38.237 -12.791 -0.343 0.506 -0.976 C12 OF7 12 OF7 C13 C7 C 0 1 Y N N 27.283 -38.773 -13.965 0.973 0.552 -1.388 C13 OF7 13 OF7 C14 C8 C 0 1 N N N 24.787 -37.727 -11.277 -2.353 1.605 0.003 C14 OF7 14 OF7 C15 C9 C 0 1 Y N N 25.409 -36.222 -9.379 -4.355 0.389 0.415 C15 OF7 15 OF7 C16 C10 C 0 1 Y N N 26.432 -36.401 -8.410 -5.264 -0.525 -0.102 C16 OF7 16 OF7 C17 C11 C 0 1 Y N N 26.323 -35.771 -7.152 -6.540 -0.600 0.422 C17 OF7 17 OF7 C18 C12 C 0 1 Y N N 25.217 -34.950 -6.861 -6.913 0.234 1.460 C18 OF7 18 OF7 C19 C13 C 0 1 Y N N 24.211 -34.751 -7.825 -6.010 1.145 1.977 C19 OF7 19 OF7 C20 C14 C 0 1 Y N N 24.321 -35.361 -9.091 -4.733 1.225 1.458 C20 OF7 20 OF7 C21 C15 C 0 1 N N N 27.649 -37.281 -8.700 -4.859 -1.434 -1.234 C21 OF7 21 OF7 C22 C16 C 0 1 N N N 28.597 -36.563 -9.676 -4.170 -2.653 -0.677 C22 OF7 22 OF7 C4 C17 C 0 1 N N N 30.907 -43.034 -14.055 5.486 -2.082 1.102 C4 OF7 23 OF7 C5 C18 C 0 1 Y N N 28.546 -40.234 -15.994 4.037 1.407 -0.581 C5 OF7 24 OF7 C6 C19 C 0 1 Y N N 29.599 -39.503 -16.491 4.652 2.259 0.256 C6 OF7 25 OF7 C7 C20 C 0 1 N N N 27.076 -39.941 -16.193 3.132 1.770 -1.730 C7 OF7 26 OF7 C8 C21 C 0 1 Y N N 26.453 -39.357 -14.940 1.697 1.726 -1.271 C8 OF7 27 OF7 C9 C22 C 0 1 Y N N 25.062 -39.426 -14.718 1.106 2.861 -0.747 C9 OF7 28 OF7 N4 N4 N 0 1 N N N 31.662 -43.984 -13.397 6.030 -3.166 1.745 N4 OF7 29 OF7 N5 N5 N 0 1 N N N 25.589 -36.856 -10.638 -3.061 0.463 -0.109 N5 OF7 30 OF7 O4 O4 O 0 1 N N N 29.888 -36.996 -9.561 -3.720 -3.608 -1.507 O4 OF7 31 OF7 H1 H1 H 0 1 N N N 29.219 -44.040 -13.370 4.475 -3.197 -0.259 H1 OF7 32 OF7 H2 H2 H 0 1 N N N 31.697 -39.770 -16.299 5.924 1.949 1.880 H2 OF7 33 OF7 H3 H3 H 0 1 N N N 23.445 -38.980 -13.356 -0.667 3.713 0.087 H3 OF7 34 OF7 H4 H4 H 0 1 N N N 27.374 -37.795 -12.048 -0.907 -0.410 -1.067 H4 OF7 35 OF7 H5 H5 H 0 1 N N N 28.351 -38.737 -14.120 1.439 -0.329 -1.802 H5 OF7 36 OF7 H6 H6 H 0 1 N N N 27.092 -35.919 -6.408 -7.247 -1.311 0.021 H6 OF7 37 OF7 H7 H7 H 0 1 N N N 25.140 -34.472 -5.896 -7.911 0.174 1.868 H7 OF7 38 OF7 H8 H8 H 0 1 N N N 23.356 -34.132 -7.595 -6.305 1.796 2.787 H8 OF7 39 OF7 H9 H9 H 0 1 N N N 23.572 -35.171 -9.846 -4.028 1.936 1.862 H9 OF7 40 OF7 H10 H10 H 0 1 N N N 27.315 -38.229 -9.148 -5.746 -1.740 -1.789 H10 OF7 41 OF7 H11 H11 H 0 1 N N N 28.182 -37.487 -7.760 -4.178 -0.904 -1.899 H11 OF7 42 OF7 H12 H12 H 0 1 N N N 29.519 -38.615 -17.101 4.576 3.336 0.214 H12 OF7 43 OF7 H13 H13 H 0 1 N N N 26.963 -39.222 -17.017 3.371 2.775 -2.077 H13 OF7 44 OF7 H14 H14 H 0 1 N N N 26.556 -40.876 -16.449 3.275 1.061 -2.544 H14 OF7 45 OF7 H15 H15 H 0 1 N N N 24.420 -39.882 -15.457 1.673 3.776 -0.667 H15 OF7 46 OF7 H16 H16 H 0 1 N N N 32.660 -43.937 -13.427 6.615 -3.034 2.507 H16 OF7 47 OF7 H17 H17 H 0 1 N N N 31.210 -44.719 -12.891 5.828 -4.064 1.438 H17 OF7 48 OF7 H18 H18 H 0 1 N N N 26.434 -36.621 -11.118 -2.673 -0.307 -0.554 H18 OF7 49 OF7 H19 H19 H 0 1 N N N 30.436 -36.525 -10.177 -3.284 -4.371 -1.103 H19 OF7 50 # # 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 OF7 C6 N3 SING Y N 1 OF7 C6 C5 DOUB Y N 2 OF7 C7 C5 SING N N 3 OF7 C7 C8 SING N N 4 OF7 N3 C1 SING Y N 5 OF7 C5 C2 SING Y N 6 OF7 C1 C2 DOUB Y N 7 OF7 C1 N1 SING N N 8 OF7 C2 C3 SING N N 9 OF7 C8 C9 DOUB Y N 10 OF7 C8 C13 SING Y N 11 OF7 N1 C4 DOUB N N 12 OF7 C9 C10 SING Y N 13 OF7 C3 O1 DOUB N N 14 OF7 C3 N2 SING N N 15 OF7 C4 N2 SING N N 16 OF7 C4 N4 SING N N 17 OF7 C13 C12 DOUB Y N 18 OF7 C10 C11 DOUB Y N 19 OF7 C12 C11 SING Y N 20 OF7 C11 C14 SING N N 21 OF7 C14 O2 DOUB N N 22 OF7 C14 N5 SING N N 23 OF7 N5 C15 SING N N 24 OF7 O3 C22 DOUB N N 25 OF7 C22 O4 SING N N 26 OF7 C22 C21 SING N N 27 OF7 C15 C20 DOUB Y N 28 OF7 C15 C16 SING Y N 29 OF7 C20 C19 SING Y N 30 OF7 C21 C16 SING N N 31 OF7 C16 C17 DOUB Y N 32 OF7 C19 C18 DOUB Y N 33 OF7 C17 C18 SING Y N 34 OF7 N2 H1 SING N N 35 OF7 N3 H2 SING N N 36 OF7 C10 H3 SING N N 37 OF7 C12 H4 SING N N 38 OF7 C13 H5 SING N N 39 OF7 C17 H6 SING N N 40 OF7 C18 H7 SING N N 41 OF7 C19 H8 SING N N 42 OF7 C20 H9 SING N N 43 OF7 C21 H10 SING N N 44 OF7 C21 H11 SING N N 45 OF7 C6 H12 SING N N 46 OF7 C7 H13 SING N N 47 OF7 C7 H14 SING N N 48 OF7 C9 H15 SING N N 49 OF7 N4 H16 SING N N 50 OF7 N4 H17 SING N N 51 OF7 N5 H18 SING N N 52 OF7 O4 H19 SING N N 53 # # 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 OF7 SMILES ACDLabs 12.01 "N1=C(NC(=O)c2c1ncc2Cc3ccc(cc3)C(=O)Nc4ccccc4CC(=O)O)N" OF7 InChI InChI 1.03 "InChI=1S/C22H19N5O4/c23-22-26-19-18(21(31)27-22)15(11-24-19)9-12-5-7-13(8-6-12)20(30)25-16-4-2-1-3-14(16)10-17(28)29/h1-8,11H,9-10H2,(H,25,30)(H,28,29)(H4,23,24,26,27,31)" OF7 InChIKey InChI 1.03 NCEMLZMBZDJVMM-UHFFFAOYSA-N OF7 SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4ccccc4CC(O)=O)c2C(=O)N1" OF7 SMILES CACTVS 3.385 "NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4ccccc4CC(O)=O)c2C(=O)N1" OF7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)CC(=O)O)NC(=O)c2ccc(cc2)Cc3c[nH]c4c3C(=O)NC(=N4)N" OF7 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)CC(=O)O)NC(=O)c2ccc(cc2)Cc3c[nH]c4c3C(=O)NC(=N4)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 OF7 "SYSTEMATIC NAME" ACDLabs 12.01 "[2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)phenyl]acetic acid" OF7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[2-[[4-[(2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbonylamino]phenyl]ethanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OF7 "Create component" 2019-06-24 RCSB OF7 "Initial release" 2019-10-02 RCSB ##