data_LY3 # _chem_comp.id LY3 _chem_comp.name "2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-4-(2H-TETRAZOL-5-YL)-BUTYRIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H21 N9 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms LY341770 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-08-24 _chem_comp.pdbx_modified_date 2021-03-01 _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 451.439 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LY3 _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 1JTQ _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 LY3 N1 N1 N 0 1 Y N N 48.115 35.994 24.562 -2.219 1.089 6.446 N1 LY3 1 LY3 C1 C1 C 0 1 Y N N 48.959 35.142 23.931 -1.999 0.649 7.718 C1 LY3 2 LY3 N2 N2 N 0 1 Y N N 48.837 34.858 22.688 -0.917 -0.016 8.049 N2 LY3 3 LY3 C2 C2 C 0 1 Y N N 47.733 35.486 21.951 0.033 -0.292 7.144 C2 LY3 4 LY3 C3 C3 C 0 1 Y N N 46.896 36.331 22.547 -0.136 0.140 5.821 C3 LY3 5 LY3 C4 C4 C 0 1 Y N N 47.043 36.654 24.015 -1.305 0.855 5.478 C4 LY3 6 LY3 N3 N3 N 0 1 Y N N 47.302 35.399 20.553 1.227 -0.948 7.204 N3 LY3 7 LY3 C5 C5 C 0 1 Y N N 46.129 36.271 20.398 1.826 -0.951 5.970 C5 LY3 8 LY3 C6 C6 C 0 1 Y N N 45.857 36.842 21.586 1.046 -0.304 5.088 C6 LY3 9 LY3 C7 C7 C 0 1 N N N 44.762 37.815 21.932 1.335 -0.082 3.626 C7 LY3 10 LY3 C8 C8 C 0 1 N N N 44.742 38.992 20.958 0.768 -1.246 2.811 C8 LY3 11 LY3 C9 C9 C 0 1 Y N N 45.829 39.978 21.321 1.057 -1.024 1.349 C9 LY3 12 LY3 C10 C10 C 0 1 Y N N 45.667 40.935 22.386 2.229 -1.509 0.796 C10 LY3 13 LY3 C11 C11 C 0 1 Y N N 46.732 41.864 22.700 2.499 -1.310 -0.541 C11 LY3 14 LY3 C12 C12 C 0 1 Y N N 47.946 41.809 21.938 1.587 -0.616 -1.338 C12 LY3 15 LY3 C13 C13 C 0 1 Y N N 48.088 40.857 20.891 0.406 -0.128 -0.774 C13 LY3 16 LY3 C14 C14 C 0 1 Y N N 47.041 39.953 20.588 0.146 -0.340 0.563 C14 LY3 17 LY3 C15 C15 C 0 1 N N N 49.133 42.745 22.183 1.870 -0.397 -2.772 C15 LY3 18 LY3 O1 O1 O 0 1 N N N 46.327 37.403 24.622 -1.486 1.247 4.338 O1 LY3 19 LY3 N4 N4 N 0 1 N N N 50.021 34.568 24.757 -2.942 0.906 8.682 N4 LY3 20 LY3 C16 C16 C 0 1 N N S 50.021 44.905 22.889 1.268 0.488 -4.961 C16 LY3 21 LY3 C17 C17 C 0 1 N N N 50.280 45.765 21.637 -0.048 0.555 -5.736 C17 LY3 22 LY3 C18 C18 C 0 1 N N N 49.898 45.796 24.141 2.018 1.784 -5.133 C18 LY3 23 LY3 O2 O2 O 0 1 N N N 48.458 45.994 24.528 2.797 1.914 -6.048 O2 LY3 24 LY3 O3 O3 O 0 1 N N N 50.845 46.286 24.735 1.821 2.794 -4.271 O3 LY3 25 LY3 N5 N5 N 0 1 N N N 48.868 44.013 22.686 0.987 0.272 -3.539 N5 LY3 26 LY3 O4 O4 O 0 1 N N N 50.263 42.394 21.924 2.899 -0.823 -3.260 O4 LY3 27 LY3 C19 C19 C 0 1 N N N 49.992 47.248 21.862 -0.810 -0.759 -5.561 C19 LY3 28 LY3 C20 C20 C 0 1 Y N N 49.052 47.712 20.801 -2.108 -0.694 -6.325 C20 LY3 29 LY3 N6 N6 N 0 1 Y N N 47.958 46.898 20.314 -2.298 -1.052 -7.571 N6 LY3 30 LY3 N7 N7 N 0 1 Y N N 47.481 47.691 19.471 -3.538 -0.846 -7.857 N7 LY3 31 LY3 N8 N8 N 0 1 Y N N 48.113 48.892 19.356 -4.135 -0.366 -6.822 N8 LY3 32 LY3 N9 N9 N 0 1 Y N N 49.121 48.834 20.252 -3.282 -0.266 -5.860 N9 LY3 33 LY3 HN1 HN1 H 0 1 N N N 48.306 36.155 25.550 -3.031 1.578 6.237 HN1 LY3 34 LY3 HN3 HN3 H 0 1 N N N 47.737 34.835 19.822 1.598 -1.354 8.003 HN3 LY3 35 LY3 HC5 HC5 H 0 1 N N N 45.524 36.472 19.497 2.780 -1.403 5.742 HC5 LY3 36 LY3 HC71 1HC7 H 0 0 N N N 43.768 37.311 21.987 0.870 0.848 3.301 HC71 LY3 37 LY3 HC72 2HC7 H 0 0 N N N 44.838 38.159 22.989 2.413 -0.022 3.473 HC72 LY3 38 LY3 HC81 1HC8 H 0 0 N N N 44.816 38.658 19.896 1.233 -2.177 3.135 HC81 LY3 39 LY3 HC82 2HC8 H 0 0 N N N 43.738 39.475 20.905 -0.309 -1.306 2.963 HC82 LY3 40 LY3 H10 H10 H 0 1 N N N 44.726 40.956 22.961 2.934 -2.046 1.414 H10 LY3 41 LY3 H11 H11 H 0 1 N N N 46.619 42.604 23.509 3.414 -1.689 -0.971 H11 LY3 42 LY3 H13 H13 H 0 1 N N N 49.022 40.819 20.306 -0.302 0.409 -1.385 H13 LY3 43 LY3 H14 H14 H 0 1 N N N 47.170 39.221 19.772 -0.766 0.036 1.000 H14 LY3 44 LY3 HN41 1HN4 H 0 0 N N N 50.656 33.926 24.282 -2.803 0.596 9.591 HN41 LY3 45 LY3 HN42 2HN4 H 0 0 N N N 49.616 34.113 25.575 -3.745 1.400 8.455 HN42 LY3 46 LY3 H16 H16 H 0 1 N N N 50.896 44.237 23.063 1.872 -0.334 -5.341 H16 LY3 47 LY3 H171 1H17 H 0 0 N N N 51.317 45.614 21.258 -0.653 1.378 -5.356 H171 LY3 48 LY3 H172 2H17 H 0 0 N N N 49.708 45.376 20.762 0.160 0.716 -6.794 H172 LY3 49 LY3 HO3 HO3 H 0 1 N N N 50.769 46.835 25.506 2.303 3.625 -4.381 HO3 LY3 50 LY3 HN5 HN5 H 0 1 N N N 47.902 44.269 22.890 0.166 0.612 -3.150 HN5 LY3 51 LY3 H191 1H19 H 0 0 N N N 49.616 47.460 22.890 -0.206 -1.583 -5.941 H191 LY3 52 LY3 H192 2H19 H 0 0 N N N 50.921 47.862 21.909 -1.019 -0.920 -4.503 H192 LY3 53 LY3 HN7 HN7 H 0 1 N N N 46.666 47.391 18.936 -3.954 -1.023 -8.715 HN7 LY3 54 # # 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 LY3 N1 C1 SING Y N 1 LY3 N1 C4 SING Y N 2 LY3 N1 HN1 SING N N 3 LY3 C1 N2 DOUB Y N 4 LY3 C1 N4 SING N N 5 LY3 N2 C2 SING Y N 6 LY3 C2 C3 DOUB Y N 7 LY3 C2 N3 SING Y N 8 LY3 C3 C4 SING Y N 9 LY3 C3 C6 SING Y N 10 LY3 C4 O1 DOUB N N 11 LY3 N3 C5 SING Y N 12 LY3 N3 HN3 SING N N 13 LY3 C5 C6 DOUB Y N 14 LY3 C5 HC5 SING N N 15 LY3 C6 C7 SING N N 16 LY3 C7 C8 SING N N 17 LY3 C7 HC71 SING N N 18 LY3 C7 HC72 SING N N 19 LY3 C8 C9 SING N N 20 LY3 C8 HC81 SING N N 21 LY3 C8 HC82 SING N N 22 LY3 C9 C10 DOUB Y N 23 LY3 C9 C14 SING Y N 24 LY3 C10 C11 SING Y N 25 LY3 C10 H10 SING N N 26 LY3 C11 C12 DOUB Y N 27 LY3 C11 H11 SING N N 28 LY3 C12 C13 SING Y N 29 LY3 C12 C15 SING N N 30 LY3 C13 C14 DOUB Y N 31 LY3 C13 H13 SING N N 32 LY3 C14 H14 SING N N 33 LY3 C15 N5 SING N N 34 LY3 C15 O4 DOUB N N 35 LY3 N4 HN41 SING N N 36 LY3 N4 HN42 SING N N 37 LY3 C16 C17 SING N N 38 LY3 C16 C18 SING N N 39 LY3 C16 N5 SING N N 40 LY3 C16 H16 SING N N 41 LY3 C17 C19 SING N N 42 LY3 C17 H171 SING N N 43 LY3 C17 H172 SING N N 44 LY3 C18 O2 DOUB N N 45 LY3 C18 O3 SING N N 46 LY3 O3 HO3 SING N N 47 LY3 N5 HN5 SING N N 48 LY3 C19 C20 SING N N 49 LY3 C19 H191 SING N N 50 LY3 C19 H192 SING N N 51 LY3 C20 N6 DOUB Y N 52 LY3 C20 N9 SING Y N 53 LY3 N6 N7 SING Y N 54 LY3 N7 N8 SING Y N 55 LY3 N7 HN7 SING N N 56 LY3 N8 N9 DOUB Y N 57 # # 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 LY3 SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)c1ccc(cc1)CCc2cnc3N=C(NC(=O)c23)N)CCc4nnnn4" LY3 SMILES_CANONICAL CACTVS 3.341 "NC1=Nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCc4n[nH]nn4)C(O)=O)c2C(=O)N1" LY3 SMILES CACTVS 3.341 "NC1=Nc2[nH]cc(CCc3ccc(cc3)C(=O)N[CH](CCc4n[nH]nn4)C(O)=O)c2C(=O)N1" LY3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CCc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)N[C@@H](CCc4n[nH]nn4)C(=O)O" LY3 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CCc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)NC(CCc4n[nH]nn4)C(=O)O" LY3 InChI InChI 1.03 "InChI=1S/C20H21N9O4/c21-20-24-16-15(18(31)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(30)23-13(19(32)33)7-8-14-26-28-29-27-14/h1-2,4-5,9,13H,3,6-8H2,(H,23,30)(H,32,33)(H,26,27,28,29)(H4,21,22,24,25,31)/t13-/m0/s1" LY3 InChIKey InChI 1.03 MXAFDBCLWLMXSI-ZDUSSCGKSA-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 LY3 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-[({4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl}carbonyl)amino]-4-(2H-tetrazol-5-yl)butanoic acid" LY3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[5,4-d]pyrimidin-5-yl)ethyl]phenyl]carbonylamino]-4-(2H-1,2,3,4-tetrazol-5-yl)butanoic 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 LY3 "Create component" 2001-08-24 RCSB LY3 "Modify descriptor" 2011-06-04 RCSB LY3 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LY3 _pdbx_chem_comp_synonyms.name LY341770 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##