data_OG4 # _chem_comp.id OG4 _chem_comp.name "3-[2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)phenyl]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H21 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 431.444 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OG4 _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 6PFB _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 OG4 C1 C1 C 0 1 Y N N 24.432 95.858 213.694 -5.277 -1.245 0.733 C1 OG4 1 OG4 C10 C2 C 0 1 Y N N 27.611 91.178 216.706 -0.463 1.754 -0.982 C10 OG4 2 OG4 C11 C3 C 0 1 Y N N 27.927 90.840 215.397 0.661 0.943 -0.817 C11 OG4 3 OG4 C12 C4 C 0 1 Y N N 27.869 91.802 214.395 0.582 -0.419 -1.112 C12 OG4 4 OG4 C13 C5 C 0 1 Y N N 27.502 93.106 214.707 -0.606 -0.955 -1.565 C13 OG4 5 OG4 C14 C6 C 0 1 N N N 28.310 89.427 215.075 1.931 1.524 -0.332 C14 OG4 6 OG4 C15 C7 C 0 1 Y N N 28.647 87.231 216.237 4.245 1.306 0.174 C15 OG4 7 OG4 C16 C8 C 0 1 Y N N 29.851 86.682 215.788 5.206 0.541 0.823 C16 OG4 8 OG4 C17 C9 C 0 1 Y N N 30.052 85.309 215.888 6.422 1.103 1.159 C17 OG4 9 OG4 C18 C10 C 0 1 Y N N 29.057 84.475 216.376 6.683 2.425 0.851 C18 OG4 10 OG4 C19 C11 C 0 1 Y N N 27.848 85.015 216.791 5.728 3.190 0.206 C19 OG4 11 OG4 C2 C12 C 0 1 Y N N 24.791 94.996 214.724 -4.740 -0.389 -0.239 C2 OG4 12 OG4 C20 C13 C 0 1 Y N N 27.650 86.386 216.715 4.510 2.634 -0.134 C20 OG4 13 OG4 C21 C14 C 0 1 N N N 30.985 87.528 215.279 4.922 -0.900 1.159 C21 OG4 14 OG4 C22 C15 C 0 1 N N N 32.072 86.641 214.735 5.249 -1.780 -0.049 C22 OG4 15 OG4 C23 C16 C 0 1 N N N 33.364 86.719 215.493 4.965 -3.221 0.288 C23 OG4 16 OG4 C3 C17 C 0 1 N N N 23.904 93.877 215.035 -5.136 0.966 -0.255 C3 OG4 17 OG4 C4 C18 C 0 1 N N N 22.522 94.775 213.192 -6.514 0.507 1.597 C4 OG4 18 OG4 C5 C19 C 0 1 Y N N 26.013 95.459 215.245 -3.832 -1.203 -1.046 C5 OG4 19 OG4 C6 C20 C 0 1 Y N N 26.369 96.593 214.520 -3.873 -2.446 -0.538 C6 OG4 20 OG4 C7 C21 C 0 1 N N N 26.789 94.847 216.374 -3.011 -0.738 -2.221 C7 OG4 21 OG4 C8 C22 C 0 1 Y N N 27.193 93.446 216.021 -1.717 -0.146 -1.727 C8 OG4 22 OG4 C9 C23 C 0 1 Y N N 27.244 92.480 217.018 -1.644 1.205 -1.436 C9 OG4 23 OG4 N1 N1 N 0 1 N N N 23.312 95.765 212.924 -6.153 -0.755 1.622 N1 OG4 24 OG4 N2 N2 N 0 1 N N N 22.817 93.882 214.203 -6.023 1.384 0.675 N2 OG4 25 OG4 N3 N3 N 0 1 Y N N 25.392 96.822 213.578 -4.732 -2.479 0.531 N3 OG4 26 OG4 N4 N4 N 0 1 N N N 21.287 94.558 212.446 -7.414 0.959 2.530 N4 OG4 27 OG4 N5 N5 N 0 1 N N N 28.342 88.661 216.172 3.015 0.739 -0.173 N5 OG4 28 OG4 O1 O1 O 0 1 N N N 24.032 93.008 215.896 -4.689 1.739 -1.085 O1 OG4 29 OG4 O2 O2 O 0 1 N N N 28.566 89.007 213.948 1.998 2.711 -0.075 O2 OG4 30 OG4 O3 O3 O 0 1 N N N 34.173 87.654 214.935 4.544 -3.514 1.382 O3 OG4 31 OG4 O4 O4 O 0 1 N N N 33.703 86.023 216.442 5.180 -4.179 -0.627 O4 OG4 32 OG4 H1 H1 H 0 1 N N N 27.651 90.428 217.482 -0.409 2.807 -0.751 H1 OG4 33 OG4 H2 H2 H 0 1 N N N 28.109 91.537 213.376 1.448 -1.052 -0.987 H2 OG4 34 OG4 H3 H3 H 0 1 N N N 27.457 93.855 213.930 -0.669 -2.008 -1.795 H3 OG4 35 OG4 H4 H4 H 0 1 N N N 30.997 84.886 215.581 7.169 0.508 1.663 H4 OG4 36 OG4 H5 H5 H 0 1 N N N 29.223 83.409 216.433 7.635 2.862 1.115 H5 OG4 37 OG4 H6 H6 H 0 1 N N N 27.067 84.373 217.170 5.935 4.223 -0.033 H6 OG4 38 OG4 H7 H7 H 0 1 N N N 26.706 86.805 217.032 3.766 3.231 -0.639 H7 OG4 39 OG4 H8 H8 H 0 1 N N N 31.387 88.136 216.103 5.537 -1.203 2.007 H8 OG4 40 OG4 H9 H9 H 0 1 N N N 30.618 88.190 214.480 3.868 -1.012 1.416 H9 OG4 41 OG4 H10 H10 H 0 1 N N N 31.716 85.601 214.765 4.634 -1.477 -0.896 H10 OG4 42 OG4 H11 H11 H 0 1 N N N 32.265 86.932 213.692 6.302 -1.668 -0.305 H11 OG4 43 OG4 H12 H12 H 0 1 N N N 27.257 97.189 214.671 -3.311 -3.290 -0.912 H12 OG4 44 OG4 H13 H13 H 0 1 N N N 27.690 95.449 216.564 -2.797 -1.585 -2.873 H13 OG4 45 OG4 H14 H14 H 0 1 N N N 26.163 94.828 217.278 -3.567 0.017 -2.777 H14 OG4 46 OG4 H15 H15 H 0 1 N N N 26.998 92.742 218.036 -2.516 1.830 -1.559 H15 OG4 47 OG4 H16 H16 H 0 1 N N N 22.154 93.147 214.345 -6.312 2.310 0.687 H16 OG4 48 OG4 H17 H17 H 0 1 N N N 25.386 97.572 212.917 -4.927 -3.267 1.063 H17 OG4 49 OG4 H18 H18 H 0 1 N N N 21.033 95.182 211.707 -7.691 1.889 2.526 H18 OG4 50 OG4 H19 H19 H 0 1 N N N 20.695 93.785 212.674 -7.773 0.349 3.193 H19 OG4 51 OG4 H20 H20 H 0 1 N N N 28.136 89.114 217.039 2.941 -0.220 -0.300 H20 OG4 52 OG4 H21 H21 H 0 1 N N N 34.589 86.248 216.700 4.983 -5.089 -0.365 H21 OG4 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 OG4 N4 C4 SING N N 1 OG4 N1 C4 DOUB N N 2 OG4 N1 C1 SING N N 3 OG4 C4 N2 SING N N 4 OG4 N3 C1 SING Y N 5 OG4 N3 C6 SING Y N 6 OG4 C1 C2 DOUB Y N 7 OG4 O2 C14 DOUB N N 8 OG4 N2 C3 SING N N 9 OG4 C12 C13 DOUB Y N 10 OG4 C12 C11 SING Y N 11 OG4 C6 C5 DOUB Y N 12 OG4 C13 C8 SING Y N 13 OG4 C2 C3 SING N N 14 OG4 C2 C5 SING Y N 15 OG4 C22 C21 SING N N 16 OG4 C22 C23 SING N N 17 OG4 O3 C23 DOUB N N 18 OG4 C3 O1 DOUB N N 19 OG4 C14 C11 SING N N 20 OG4 C14 N5 SING N N 21 OG4 C5 C7 SING N N 22 OG4 C21 C16 SING N N 23 OG4 C11 C10 DOUB Y N 24 OG4 C23 O4 SING N N 25 OG4 C16 C17 DOUB Y N 26 OG4 C16 C15 SING Y N 27 OG4 C17 C18 SING Y N 28 OG4 C8 C7 SING N N 29 OG4 C8 C9 DOUB Y N 30 OG4 N5 C15 SING N N 31 OG4 C15 C20 DOUB Y N 32 OG4 C18 C19 DOUB Y N 33 OG4 C10 C9 SING Y N 34 OG4 C20 C19 SING Y N 35 OG4 C10 H1 SING N N 36 OG4 C12 H2 SING N N 37 OG4 C13 H3 SING N N 38 OG4 C17 H4 SING N N 39 OG4 C18 H5 SING N N 40 OG4 C19 H6 SING N N 41 OG4 C20 H7 SING N N 42 OG4 C21 H8 SING N N 43 OG4 C21 H9 SING N N 44 OG4 C22 H10 SING N N 45 OG4 C22 H11 SING N N 46 OG4 C6 H12 SING N N 47 OG4 C7 H13 SING N N 48 OG4 C7 H14 SING N N 49 OG4 C9 H15 SING N N 50 OG4 N2 H16 SING N N 51 OG4 N3 H17 SING N N 52 OG4 N4 H18 SING N N 53 OG4 N4 H19 SING N N 54 OG4 N5 H20 SING N N 55 OG4 O4 H21 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 OG4 SMILES ACDLabs 12.01 "c14c(C(=O)NC(=N1)N)c(Cc2ccc(cc2)C(Nc3ccccc3CCC(O)=O)=O)cn4" OG4 InChI InChI 1.03 "InChI=1S/C23H21N5O4/c24-23-27-20-19(22(32)28-23)16(12-25-20)11-13-5-7-15(8-6-13)21(31)26-17-4-2-1-3-14(17)9-10-18(29)30/h1-8,12H,9-11H2,(H,26,31)(H,29,30)(H4,24,25,27,28,32)" OG4 InChIKey InChI 1.03 PABYCMRDFQGQKT-UHFFFAOYSA-N OG4 SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4ccccc4CCC(O)=O)c2C(=O)N1" OG4 SMILES CACTVS 3.385 "NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4ccccc4CCC(O)=O)c2C(=O)N1" OG4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)CCC(=O)O)NC(=O)c2ccc(cc2)Cc3c[nH]c4c3C(=O)NC(=N4)N" OG4 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)CCC(=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 OG4 "SYSTEMATIC NAME" ACDLabs 12.01 "3-[2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)phenyl]propanoic acid" OG4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[2-[[4-[(2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbonylamino]phenyl]propanoic 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 OG4 "Create component" 2019-06-24 RCSB OG4 "Initial release" 2019-10-02 RCSB ##