data_OEP # _chem_comp.id OEP _chem_comp.name "3-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-(carboxymethyl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H19 N5 O6" _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 461.427 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OEP _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 6PFI _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 OEP C1 C1 C 0 1 Y N N -39.066 -17.404 88.838 6.015 -0.011 1.196 C1 OEP 1 OEP C10 C2 C 0 1 Y N N -33.965 -16.420 87.971 0.661 -0.056 -1.341 C10 OEP 2 OEP C11 C3 C 0 1 Y N N -32.869 -17.275 87.977 -0.268 0.491 -0.454 C11 OEP 3 OEP C12 C4 C 0 1 Y N N -32.792 -18.288 88.929 0.090 1.586 0.333 C12 OEP 4 OEP C13 C5 C 0 1 Y N N -33.796 -18.440 89.881 1.357 2.122 0.230 C13 OEP 5 OEP C14 C6 C 0 1 N N N -31.778 -17.134 86.953 -1.625 -0.087 -0.350 C14 OEP 6 OEP C15 C7 C 0 1 Y N N -29.569 -18.286 86.463 -3.831 -0.042 0.538 C15 OEP 7 OEP C16 C8 C 0 1 Y N N -28.597 -17.330 86.147 -4.887 0.827 0.787 C16 OEP 8 OEP C17 C9 C 0 1 Y N N -27.459 -17.728 85.446 -6.185 0.353 0.819 C17 OEP 9 OEP C18 C10 C 0 1 Y N N -27.279 -19.053 85.063 -6.441 -0.986 0.604 C18 OEP 10 OEP C19 C11 C 0 1 Y N N -28.249 -19.993 85.382 -5.387 -1.867 0.354 C19 OEP 11 OEP C2 C12 C 0 1 Y N N -37.863 -18.053 89.111 5.299 0.231 0.015 C2 OEP 12 OEP C20 C13 C 0 1 Y N N -29.380 -19.604 86.076 -4.077 -1.387 0.315 C20 OEP 13 OEP C21 C14 C 0 1 N N N -28.097 -21.432 84.990 -5.658 -3.301 0.124 C21 OEP 14 OEP C22 C15 C 0 1 N N N -28.728 -15.881 86.533 -4.616 2.290 1.023 C22 OEP 15 OEP C23 C16 C 0 1 N N N -27.479 -15.395 87.216 -4.529 3.005 -0.301 C23 OEP 16 OEP C3 C17 C 0 1 N N N -37.477 -19.175 88.254 5.404 -0.688 -1.051 C3 OEP 17 OEP C4 C18 C 0 1 N N N -39.595 -18.704 87.072 6.865 -1.960 0.287 C4 OEP 18 OEP C5 C19 C 0 1 Y N N -37.294 -17.413 90.230 4.570 1.480 0.226 C5 OEP 19 OEP C6 C20 C 0 1 Y N N -38.161 -16.387 90.603 4.875 1.901 1.464 C6 OEP 20 OEP C7 C21 C 0 1 N N N -35.987 -17.733 90.898 3.655 2.164 -0.757 C7 OEP 21 OEP C8 C22 C 0 1 Y N N -34.892 -17.584 89.877 2.273 1.575 -0.651 C8 OEP 22 OEP C9 C23 C 0 1 Y N N -34.965 -16.569 88.927 1.925 0.488 -1.434 C9 OEP 23 OEP N1 N1 N 0 1 N N N -39.935 -17.713 87.833 6.779 -1.110 1.284 N1 OEP 24 OEP N2 N2 N 0 1 N N N -38.419 -19.394 87.285 6.198 -1.771 -0.887 N2 OEP 25 OEP N3 N3 N 0 1 Y N N -39.238 -16.400 89.745 5.740 1.014 2.053 N3 OEP 26 OEP N4 N4 N 0 1 N N N -40.433 -19.142 85.960 7.664 -3.068 0.426 N4 OEP 27 OEP N5 N5 N 0 1 N N N -30.810 -18.019 87.189 -2.519 0.443 0.507 N5 OEP 28 OEP O1 O1 O 0 1 N N N -36.472 -19.881 88.314 4.796 -0.511 -2.093 O1 OEP 29 OEP O2 O2 O 0 1 N N N -31.761 -16.339 86.016 -1.933 -1.041 -1.038 O2 OEP 30 OEP O3 O3 O 0 1 N N N -27.850 -21.873 83.875 -4.740 -4.066 -0.094 O3 OEP 31 OEP O4 O4 O 0 1 N N N -28.294 -22.219 86.080 -6.924 -3.761 0.156 O4 OEP 32 OEP O5 O5 O 0 1 N N N -27.306 -15.220 88.419 -4.292 4.326 -0.336 O5 OEP 33 OEP O6 O6 O 0 1 N N N -26.508 -15.164 86.294 -4.671 2.389 -1.330 O6 OEP 34 OEP H1 H1 H 0 1 N N N -34.040 -15.642 87.226 0.392 -0.906 -1.950 H1 OEP 35 OEP H2 H2 H 0 1 N N N -31.947 -18.961 88.929 -0.624 2.014 1.021 H2 OEP 36 OEP H3 H3 H 0 1 N N N -33.724 -19.222 90.622 1.635 2.969 0.839 H3 OEP 37 OEP H4 H4 H 0 1 N N N -26.705 -16.996 85.197 -7.002 1.032 1.013 H4 OEP 38 OEP H5 H5 H 0 1 N N N -26.392 -19.348 84.522 -7.456 -1.354 0.635 H5 OEP 39 OEP H6 H6 H 0 1 N N N -30.131 -20.341 86.321 -3.258 -2.064 0.122 H6 OEP 40 OEP H7 H7 H 0 1 N N N -28.901 -15.281 85.627 -5.426 2.719 1.615 H7 OEP 41 OEP H8 H8 H 0 1 N N N -29.581 -15.766 87.217 -3.675 2.403 1.561 H8 OEP 42 OEP H9 H9 H 0 1 N N N -38.013 -15.700 91.423 4.497 2.801 1.926 H9 OEP 43 OEP H10 H10 H 0 1 N N N -36.005 -18.765 91.278 3.614 3.230 -0.534 H10 OEP 44 OEP H11 H11 H 0 1 N N N -35.815 -17.038 91.733 4.035 2.019 -1.769 H11 OEP 45 OEP H12 H12 H 0 1 N N N -35.806 -15.891 88.932 2.645 0.066 -2.120 H12 OEP 46 OEP H13 H13 H 0 1 N N N -38.232 -20.147 86.654 6.285 -2.420 -1.603 H13 OEP 47 OEP H14 H14 H 0 1 N N N -40.018 -15.776 89.781 6.103 1.102 2.949 H14 OEP 48 OEP H15 H15 H 0 1 N N N -41.296 -18.673 85.769 7.746 -3.701 -0.305 H15 OEP 49 OEP H16 H16 H 0 1 N N N -40.145 -19.911 85.389 8.145 -3.217 1.254 H16 OEP 50 OEP H17 H17 H 0 1 N N N -30.956 -18.594 87.994 -2.253 1.161 1.103 H17 OEP 51 OEP H18 H18 H 0 1 N N N -28.209 -23.132 85.831 -7.052 -4.707 0.001 H18 OEP 52 OEP H19 H19 H 0 1 N N N -26.420 -14.912 88.570 -4.244 4.740 -1.208 H19 OEP 53 # # 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 OEP O3 C21 DOUB N N 1 OEP C21 C19 SING N N 2 OEP C21 O4 SING N N 3 OEP C18 C19 DOUB Y N 4 OEP C18 C17 SING Y N 5 OEP C19 C20 SING Y N 6 OEP C17 C16 DOUB Y N 7 OEP N4 C4 SING N N 8 OEP O2 C14 DOUB N N 9 OEP C20 C15 DOUB Y N 10 OEP C16 C15 SING Y N 11 OEP C16 C22 SING N N 12 OEP O6 C23 DOUB N N 13 OEP C15 N5 SING N N 14 OEP C22 C23 SING N N 15 OEP C14 N5 SING N N 16 OEP C14 C11 SING N N 17 OEP C4 N2 SING N N 18 OEP C4 N1 DOUB N N 19 OEP C23 O5 SING N N 20 OEP N2 C3 SING N N 21 OEP N1 C1 SING N N 22 OEP C10 C11 DOUB Y N 23 OEP C10 C9 SING Y N 24 OEP C11 C12 SING Y N 25 OEP C3 O1 DOUB N N 26 OEP C3 C2 SING N N 27 OEP C1 C2 DOUB Y N 28 OEP C1 N3 SING Y N 29 OEP C9 C8 DOUB Y N 30 OEP C12 C13 DOUB Y N 31 OEP C2 C5 SING Y N 32 OEP N3 C6 SING Y N 33 OEP C8 C13 SING Y N 34 OEP C8 C7 SING N N 35 OEP C5 C6 DOUB Y N 36 OEP C5 C7 SING N N 37 OEP C10 H1 SING N N 38 OEP C12 H2 SING N N 39 OEP C13 H3 SING N N 40 OEP C17 H4 SING N N 41 OEP C18 H5 SING N N 42 OEP C20 H6 SING N N 43 OEP C22 H7 SING N N 44 OEP C22 H8 SING N N 45 OEP C6 H9 SING N N 46 OEP C7 H10 SING N N 47 OEP C7 H11 SING N N 48 OEP C9 H12 SING N N 49 OEP N2 H13 SING N N 50 OEP N3 H14 SING N N 51 OEP N4 H15 SING N N 52 OEP N4 H16 SING N N 53 OEP N5 H17 SING N N 54 OEP O4 H18 SING N N 55 OEP O5 H19 SING N N 56 # # 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 OEP SMILES ACDLabs 12.01 "c14c(c(cn1)Cc2ccc(cc2)C(Nc3c(CC(O)=O)ccc(c3)C(O)=O)=O)C(=O)NC(=N4)N" OEP InChI InChI 1.03 "InChI=1S/C23H19N5O6/c24-23-27-19-18(21(32)28-23)15(10-25-19)7-11-1-3-12(4-2-11)20(31)26-16-8-14(22(33)34)6-5-13(16)9-17(29)30/h1-6,8,10H,7,9H2,(H,26,31)(H,29,30)(H,33,34)(H4,24,25,27,28,32)" OEP InChIKey InChI 1.03 FDEJWGPULAIBRF-UHFFFAOYSA-N OEP SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4cc(ccc4CC(O)=O)C(O)=O)c2C(=O)N1" OEP SMILES CACTVS 3.385 "NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4cc(ccc4CC(O)=O)C(O)=O)c2C(=O)N1" OEP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)Nc4cc(ccc4CC(=O)O)C(=O)O" OEP SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)Nc4cc(ccc4CC(=O)O)C(=O)O" # # 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 OEP "SYSTEMATIC NAME" ACDLabs 12.01 "3-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-(carboxymethyl)benzoic acid" OEP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[[4-[(2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbonylamino]-4-(2-hydroxy-2-oxoethyl)benzoic 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 OEP "Create component" 2019-06-24 RCSB OEP "Initial release" 2019-10-02 RCSB ##