data_J2V # _chem_comp.id J2V _chem_comp.name "N-{4-[3-(6-methoxypyridin-3-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 J2V _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 5QIL _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 J2V C17 C1 C 0 1 Y N N 6.993 9.635 5.965 -1.129 -1.568 -0.923 C17 J2V 1 J2V C16 C2 C 0 1 Y N N 5.780 9.755 5.300 -1.734 -0.802 0.071 C16 J2V 2 J2V C15 C3 C 0 1 Y N N 2.389 7.300 3.288 2.049 1.258 -0.174 C15 J2V 3 J2V C19 C4 C 0 1 Y N N 8.029 11.092 4.562 -1.974 -3.516 -0.020 C19 J2V 4 J2V C20 C5 C 0 1 Y N N 6.859 11.304 3.803 -2.603 -2.821 1.007 C20 J2V 5 J2V C21 C6 C 0 1 Y N N 5.726 10.605 4.193 -2.489 -1.445 1.060 C21 J2V 6 J2V C23 C7 C 0 1 N N N -0.068 6.000 1.930 5.591 0.493 -0.445 C23 J2V 7 J2V C11 C8 C 0 1 Y N N 4.774 7.498 3.107 1.089 -0.281 1.404 C11 J2V 8 J2V C12 C9 C 0 1 Y N N 4.682 6.816 1.908 2.348 -0.810 1.590 C12 J2V 9 J2V C27 C10 C 0 1 N N N 10.392 11.493 4.832 -1.419 -5.525 -1.158 C27 J2V 10 J2V C1 C11 C 0 1 Y N N 4.108 9.252 7.215 -2.644 1.667 -0.105 C1 J2V 11 J2V C2 C12 C 0 1 Y N N 2.903 8.556 7.306 -2.022 2.925 -0.013 C2 J2V 12 J2V C3 C13 C 0 1 Y N N 2.189 8.564 8.512 -2.801 4.072 -0.159 C3 J2V 13 J2V C4 C14 C 0 1 Y N N 2.727 9.276 9.577 -4.155 3.920 -0.390 C4 J2V 14 J2V C5 C15 C 0 1 Y N N 3.944 9.941 9.402 -4.700 2.647 -0.469 C5 J2V 15 J2V N6 N1 N 0 1 Y N N 4.639 9.943 8.245 -3.951 1.575 -0.329 N6 J2V 16 J2V C7 C16 C 0 1 Y N N 4.576 9.093 5.857 -1.580 0.671 0.083 C7 J2V 17 J2V C8 C17 C 0 1 Y N N 3.654 8.299 5.205 -0.410 1.376 0.273 C8 J2V 18 J2V N9 N2 N 0 1 Y N N 2.638 7.981 6.089 -0.680 2.722 0.220 N9 J2V 19 J2V C10 C18 C 0 1 Y N N 3.607 7.730 3.833 0.921 0.780 0.502 C10 J2V 20 J2V N13 N3 N 0 1 Y N N 3.521 6.368 1.379 3.388 -0.340 0.926 N13 J2V 21 J2V C14 C19 C 0 1 Y N N 2.386 6.600 2.068 3.278 0.664 0.069 C14 J2V 22 J2V N18 N4 N 0 1 Y N N 8.108 10.289 5.618 -1.268 -2.878 -0.939 N18 J2V 23 J2V N22 N5 N 0 1 N N N 1.218 6.029 1.459 4.412 1.129 -0.597 N22 J2V 24 J2V O24 O1 O 0 1 N N N -0.418 6.559 2.949 5.687 -0.426 0.340 O24 J2V 25 J2V C25 C20 C 0 1 N N N -1.058 5.212 1.116 6.788 0.924 -1.252 C25 J2V 26 J2V O26 O2 O 0 1 N N N 9.145 11.717 4.125 -2.087 -4.866 -0.081 O26 J2V 27 J2V H35 H1 H 0 1 N N N 7.040 8.972 6.816 -0.544 -1.082 -1.691 H35 J2V 28 J2V H34 H2 H 0 1 N N N 1.461 7.505 3.801 1.963 2.074 -0.876 H34 J2V 29 J2V H36 H3 H 0 1 N N N 6.846 11.978 2.959 -3.178 -3.350 1.753 H36 J2V 30 J2V H37 H4 H 0 1 N N N 4.804 10.718 3.642 -2.970 -0.880 1.844 H37 J2V 31 J2V H32 H5 H 0 1 N N N 5.729 7.844 3.473 0.243 -0.679 1.944 H32 J2V 32 J2V H33 H6 H 0 1 N N N 5.594 6.630 1.360 2.484 -1.627 2.283 H33 J2V 33 J2V H42 H7 H 0 1 N N N 11.195 12.071 4.352 -0.349 -5.323 -1.101 H42 J2V 34 J2V H44 H8 H 0 1 N N N 10.283 11.816 5.878 -1.589 -6.600 -1.089 H44 J2V 35 J2V H43 H9 H 0 1 N N N 10.643 10.422 4.803 -1.808 -5.156 -2.107 H43 J2V 36 J2V H28 H10 H 0 1 N N N 1.253 8.035 8.610 -2.357 5.054 -0.093 H28 J2V 37 J2V H29 H11 H 0 1 N N N 2.213 9.315 10.526 -4.786 4.789 -0.507 H29 J2V 38 J2V H30 H12 H 0 1 N N N 4.352 10.485 10.241 -5.759 2.534 -0.649 H30 J2V 39 J2V H31 H13 H 0 1 N N N 1.838 7.421 5.875 -0.022 3.426 0.324 H31 J2V 40 J2V H38 H14 H 0 1 N N N 1.363 5.593 0.571 4.352 1.910 -1.168 H38 J2V 41 J2V H39 H15 H 0 1 N N N -2.046 5.255 1.598 7.643 0.298 -0.996 H39 J2V 42 J2V H40 H16 H 0 1 N N N -1.124 5.640 0.105 6.568 0.820 -2.314 H40 J2V 43 J2V H41 H17 H 0 1 N N N -0.727 4.165 1.050 7.021 1.965 -1.029 H41 J2V 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 J2V C25 C23 SING N N 1 J2V N13 C12 DOUB Y N 2 J2V N13 C14 SING Y N 3 J2V N22 C23 SING N N 4 J2V N22 C14 SING N N 5 J2V C12 C11 SING Y N 6 J2V C23 O24 DOUB N N 7 J2V C14 C15 DOUB Y N 8 J2V C11 C10 DOUB Y N 9 J2V C15 C10 SING Y N 10 J2V C20 C21 DOUB Y N 11 J2V C20 C19 SING Y N 12 J2V C10 C8 SING N N 13 J2V O26 C19 SING N N 14 J2V O26 C27 SING N N 15 J2V C21 C16 SING Y N 16 J2V C19 N18 DOUB Y N 17 J2V C8 C7 DOUB Y N 18 J2V C8 N9 SING Y N 19 J2V C16 C7 SING N N 20 J2V C16 C17 DOUB Y N 21 J2V N18 C17 SING Y N 22 J2V C7 C1 SING Y N 23 J2V N9 C2 SING Y N 24 J2V C1 C2 DOUB Y N 25 J2V C1 N6 SING Y N 26 J2V C2 C3 SING Y N 27 J2V N6 C5 DOUB Y N 28 J2V C3 C4 DOUB Y N 29 J2V C5 C4 SING Y N 30 J2V C17 H35 SING N N 31 J2V C15 H34 SING N N 32 J2V C20 H36 SING N N 33 J2V C21 H37 SING N N 34 J2V C11 H32 SING N N 35 J2V C12 H33 SING N N 36 J2V C27 H42 SING N N 37 J2V C27 H44 SING N N 38 J2V C27 H43 SING N N 39 J2V C3 H28 SING N N 40 J2V C4 H29 SING N N 41 J2V C5 H30 SING N N 42 J2V N9 H31 SING N N 43 J2V N22 H38 SING N N 44 J2V C25 H39 SING N N 45 J2V C25 H40 SING N N 46 J2V 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 J2V SMILES ACDLabs 12.01 "c4c(c2c1c(cccn1)nc2c3cc(ncc3)NC(=O)C)ccc(n4)OC" J2V InChI InChI 1.03 "InChI=1S/C20H17N5O2/c1-12(26)24-16-10-13(7-9-21-16)19-18(14-5-6-17(27-2)23-11-14)20-15(25-19)4-3-8-22-20/h3-11,25H,1-2H3,(H,21,24,26)" J2V InChIKey InChI 1.03 XODSKPZUYKGNMW-UHFFFAOYSA-N J2V SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cn1)c2c([nH]c3cccnc23)c4ccnc(NC(C)=O)c4" J2V SMILES CACTVS 3.385 "COc1ccc(cn1)c2c([nH]c3cccnc23)c4ccnc(NC(C)=O)c4" J2V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1cc(ccn1)c2c(c3c([nH]2)cccn3)c4ccc(nc4)OC" J2V SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1cc(ccn1)c2c(c3c([nH]2)cccn3)c4ccc(nc4)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 J2V "SYSTEMATIC NAME" ACDLabs 12.01 "N-{4-[3-(6-methoxypyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide" J2V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-[3-(6-methoxypyridin-3-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 J2V "Create component" 2018-08-06 RCSB J2V "Initial release" 2018-10-31 RCSB #