data_J2Y # _chem_comp.id J2Y _chem_comp.name "N-{4-[3-(5-methoxypyridin-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H17 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-06 _chem_comp.pdbx_modified_date 2018-10-26 _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 359.381 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J2Y _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 5QIM _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 J2Y C18 C1 C 0 1 Y N N 7.978 10.864 5.640 -0.678 2.925 0.012 C18 J2Y 1 J2Y C16 C2 C 0 1 Y N N 5.746 10.260 5.495 -1.726 0.867 0.050 C16 J2Y 2 J2Y C15 C3 C 0 1 Y N N 2.351 7.700 3.719 1.977 -1.344 0.168 C15 J2Y 3 J2Y C19 C4 C 0 1 Y N N 7.863 11.700 4.545 -1.877 3.581 0.249 C19 J2Y 4 J2Y C20 C5 C 0 1 Y N N 6.632 11.816 3.905 -3.046 2.836 0.391 C20 J2Y 5 J2Y C21 C6 C 0 1 Y N N 5.555 11.082 4.379 -2.967 1.460 0.290 C21 J2Y 6 J2Y C23 C7 C 0 1 N N N -0.145 6.392 2.575 5.543 -0.732 0.502 C23 J2Y 7 J2Y C11 C8 C 0 1 Y N N 4.716 7.929 3.386 1.084 0.333 -1.305 C11 J2Y 8 J2Y C12 C9 C 0 1 Y N N 4.562 7.266 2.176 2.363 0.826 -1.451 C12 J2Y 9 J2Y C27 C10 C 0 1 N N N 10.236 12.176 4.501 -0.672 5.630 0.186 C27 J2Y 10 J2Y C1 C11 C 0 1 Y N N 4.111 9.822 7.500 -2.728 -1.571 0.056 C1 J2Y 11 J2Y C2 C12 C 0 1 Y N N 2.924 9.102 7.633 -2.152 -2.842 -0.120 C2 J2Y 12 J2Y C3 C13 C 0 1 Y N N 2.184 9.205 8.816 -2.973 -3.967 -0.055 C3 J2Y 13 J2Y C4 C14 C 0 1 Y N N 2.691 10.013 9.835 -4.323 -3.781 0.181 C4 J2Y 14 J2Y C5 C15 C 0 1 Y N N 3.899 10.677 9.630 -4.821 -2.498 0.344 C5 J2Y 15 J2Y N6 N1 N 0 1 Y N N 4.617 10.597 8.483 -4.033 -1.447 0.280 N6 J2Y 16 J2Y C7 C16 C 0 1 Y N N 4.599 9.555 6.114 -1.627 -0.604 -0.060 C7 J2Y 17 J2Y C8 C17 C 0 1 Y N N 3.692 8.689 5.544 -0.482 -1.339 -0.294 C8 J2Y 18 J2Y N9 N2 N 0 1 Y N N 2.690 8.407 6.463 -0.802 -2.673 -0.333 N9 J2Y 19 J2Y C10 C18 C 0 1 Y N N 3.591 8.130 4.184 0.872 -0.779 -0.478 C10 J2Y 20 J2Y N13 N3 N 0 1 Y N N 3.383 6.806 1.717 3.381 0.274 -0.817 N13 J2Y 21 J2Y C14 C19 C 0 1 Y N N 2.292 7.012 2.494 3.229 -0.781 -0.031 C14 J2Y 22 J2Y N17 N4 N 0 1 Y N N 6.936 10.137 6.114 -0.634 1.612 -0.079 N17 J2Y 23 J2Y N22 N5 N 0 1 N N N 1.092 6.456 1.987 4.341 -1.332 0.606 N22 J2Y 24 J2Y O24 O1 O 0 1 N N N -0.398 6.872 3.677 5.678 0.234 -0.219 O24 J2Y 25 J2Y C25 C20 C 0 1 N N N -1.223 5.731 1.753 6.719 -1.261 1.281 C25 J2Y 26 J2Y O26 O2 O 0 1 N N N 8.914 12.375 3.967 -1.912 4.937 0.342 O26 J2Y 27 J2Y H35 H1 H 0 1 N N N 8.934 10.787 6.137 0.230 3.499 -0.103 H35 J2Y 28 J2Y H34 H2 H 0 1 N N N 1.453 7.891 4.288 1.856 -2.201 0.813 H34 J2Y 29 J2Y H36 H3 H 0 1 N N N 6.517 12.468 3.052 -3.992 3.323 0.576 H36 J2Y 30 J2Y H37 H4 H 0 1 N N N 4.590 11.144 3.897 -3.853 0.852 0.394 H37 J2Y 31 J2Y H32 H5 H 0 1 N N N 5.687 8.281 3.702 0.257 0.797 -1.821 H32 J2Y 32 J2Y H33 H6 H 0 1 N N N 5.440 7.110 1.567 2.534 1.682 -2.087 H33 J2Y 33 J2Y H42 H7 H 0 1 N N N 10.957 12.782 3.932 -0.257 5.414 -0.799 H42 J2Y 34 J2Y H43 H8 H 0 1 N N N 10.254 12.481 5.558 -0.840 6.702 0.283 H43 J2Y 35 J2Y H44 H9 H 0 1 N N N 10.507 11.113 4.421 0.028 5.301 0.955 H44 J2Y 36 J2Y H28 H10 H 0 1 N N N 1.250 8.676 8.937 -2.564 -4.958 -0.186 H28 J2Y 37 J2Y H29 H11 H 0 1 N N N 2.156 10.122 10.767 -4.985 -4.632 0.236 H29 J2Y 38 J2Y H30 H12 H 0 1 N N N 4.285 11.290 10.431 -5.876 -2.358 0.528 H30 J2Y 39 J2Y H31 H13 H 0 1 N N N 1.917 7.794 6.302 -0.169 -3.392 -0.483 H31 J2Y 40 J2Y H38 H14 H 0 1 N N N 1.156 6.054 1.073 4.249 -2.147 1.123 H38 J2Y 41 J2Y H40 H15 H 0 1 N N N -2.177 5.771 2.299 7.598 -0.652 1.070 H40 J2Y 42 J2Y H39 H16 H 0 1 N N N -1.328 6.259 0.793 6.497 -1.221 2.347 H39 J2Y 43 J2Y H41 H17 H 0 1 N N N -0.950 4.682 1.567 6.914 -2.293 0.989 H41 J2Y 44 # 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 J2Y N13 C12 DOUB Y N 1 J2Y N13 C14 SING Y N 2 J2Y C25 C23 SING N N 3 J2Y N22 C14 SING N N 4 J2Y N22 C23 SING N N 5 J2Y C12 C11 SING Y N 6 J2Y C14 C15 DOUB Y N 7 J2Y C23 O24 DOUB N N 8 J2Y C11 C10 DOUB Y N 9 J2Y C15 C10 SING Y N 10 J2Y C20 C21 DOUB Y N 11 J2Y C20 C19 SING Y N 12 J2Y O26 C27 SING N N 13 J2Y O26 C19 SING N N 14 J2Y C10 C8 SING N N 15 J2Y C21 C16 SING Y N 16 J2Y C19 C18 DOUB Y N 17 J2Y C16 C7 SING N N 18 J2Y C16 N17 DOUB Y N 19 J2Y C8 C7 DOUB Y N 20 J2Y C8 N9 SING Y N 21 J2Y C18 N17 SING Y N 22 J2Y C7 C1 SING Y N 23 J2Y N9 C2 SING Y N 24 J2Y C1 C2 DOUB Y N 25 J2Y C1 N6 SING Y N 26 J2Y C2 C3 SING Y N 27 J2Y N6 C5 DOUB Y N 28 J2Y C3 C4 DOUB Y N 29 J2Y C5 C4 SING Y N 30 J2Y C18 H35 SING N N 31 J2Y C15 H34 SING N N 32 J2Y C20 H36 SING N N 33 J2Y C21 H37 SING N N 34 J2Y C11 H32 SING N N 35 J2Y C12 H33 SING N N 36 J2Y C27 H42 SING N N 37 J2Y C27 H43 SING N N 38 J2Y C27 H44 SING N N 39 J2Y C3 H28 SING N N 40 J2Y C4 H29 SING N N 41 J2Y C5 H30 SING N N 42 J2Y N9 H31 SING N N 43 J2Y N22 H38 SING N N 44 J2Y C25 H40 SING N N 45 J2Y C25 H39 SING N N 46 J2Y C25 H41 SING N N 47 # 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 J2Y SMILES ACDLabs 12.01 "c4nc(c2c1c(cccn1)nc2c3cc(ncc3)NC(=O)C)ccc4OC" J2Y InChI InChI 1.03 "InChI=1S/C20H17N5O2/c1-12(26)24-17-10-13(7-9-21-17)19-18(15-6-5-14(27-2)11-23-15)20-16(25-19)4-3-8-22-20/h3-11,25H,1-2H3,(H,21,24,26)" J2Y InChIKey InChI 1.03 VRPRBQAJAQCSCW-UHFFFAOYSA-N J2Y SMILES_CANONICAL CACTVS 3.385 "COc1ccc(nc1)c2c([nH]c3cccnc23)c4ccnc(NC(C)=O)c4" J2Y SMILES CACTVS 3.385 "COc1ccc(nc1)c2c([nH]c3cccnc23)c4ccnc(NC(C)=O)c4" J2Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1cc(ccn1)c2c(c3c([nH]2)cccn3)c4ccc(cn4)OC" J2Y SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1cc(ccn1)c2c(c3c([nH]2)cccn3)c4ccc(cn4)OC" # 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 J2Y "SYSTEMATIC NAME" ACDLabs 12.01 "N-{4-[3-(5-methoxypyridin-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide" J2Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-[3-(5-methoxypyridin-2-yl)-1~{H}-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J2Y "Create component" 2018-08-06 RCSB J2Y "Initial release" 2018-10-31 RCSB #