data_61Y # _chem_comp.id 61Y _chem_comp.name "4-ethyl-6-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-14 _chem_comp.pdbx_modified_date 2016-06-03 _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 305.337 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 61Y _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 5HKM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 61Y C2 C1 C 0 1 Y N N 32.709 -25.988 -13.024 -2.789 -0.429 -0.039 C2 61Y 1 61Y C3 C2 C 0 1 Y N N 31.430 -26.515 -12.951 -3.250 -1.746 -0.071 C3 61Y 2 61Y C7 C3 C 0 1 Y N N 32.226 -28.537 -12.277 -1.102 -2.591 -0.012 C7 61Y 3 61Y C9 C4 C 0 1 Y N N 33.520 -30.221 -11.668 1.137 -2.793 0.059 C9 61Y 4 61Y C10 C5 C 0 1 Y N N 34.361 -29.217 -11.907 0.899 -1.456 0.068 C10 61Y 5 61Y C11 C6 C 0 1 Y N N 35.822 -29.340 -11.811 1.909 -0.377 0.114 C11 61Y 6 61Y C13 C7 C 0 1 Y N N 37.571 -30.662 -11.261 2.438 1.868 0.159 C13 61Y 7 61Y C15 C8 C 0 1 Y N N 38.063 -28.634 -12.139 4.181 0.359 0.191 C15 61Y 8 61Y C16 C9 C 0 1 Y N N 36.715 -28.368 -12.241 3.275 -0.683 0.149 C16 61Y 9 61Y C19 C10 C 0 1 N N N 39.843 -27.123 -11.344 6.354 0.816 -0.913 C19 61Y 10 61Y C20 C11 C 0 1 Y N N 31.973 -23.827 -14.061 -3.421 2.073 -0.022 C20 61Y 11 61Y C21 C12 C 0 1 Y N N 32.882 -24.587 -13.442 -3.749 0.705 -0.050 C21 61Y 12 61Y C22 C13 C 0 1 Y N N 34.011 -23.804 -13.259 -5.109 0.608 -0.090 C22 61Y 13 61Y N23 N1 N 0 1 Y N N 33.794 -22.633 -13.741 -5.607 1.862 -0.086 N23 61Y 14 61Y N1 N2 N 0 1 Y N N 32.520 -22.632 -14.255 -4.533 2.759 -0.039 N1 61Y 15 61Y N4 N3 N 0 1 Y N N 31.237 -27.734 -12.603 -2.417 -2.764 -0.057 N4 61Y 16 61Y C5 C14 C 0 1 Y N N 33.796 -26.789 -12.702 -1.417 -0.191 0.009 C5 61Y 17 61Y C6 C15 C 0 1 Y N N 33.541 -28.089 -12.314 -0.563 -1.292 0.022 C6 61Y 18 61Y N8 N4 N 0 1 Y N N 32.266 -29.827 -11.882 -0.043 -3.471 0.012 N8 61Y 19 61Y N12 N5 N 0 1 Y N N 36.297 -30.462 -11.346 1.534 0.902 0.118 N12 61Y 20 61Y N14 N6 N 0 1 Y N N 38.455 -29.778 -11.638 3.736 1.607 0.197 N14 61Y 21 61Y N17 N7 N 0 1 N N N 37.999 -31.850 -10.737 2.015 3.186 0.161 N17 61Y 22 61Y C18 C16 C 0 1 N N N 39.096 -27.630 -12.561 5.661 0.079 0.235 C18 61Y 23 61Y H1 H1 H 0 1 N N N 30.583 -25.890 -13.191 -4.312 -1.934 -0.108 H1 61Y 24 61Y H2 H2 H 0 1 N N N 33.812 -31.210 -11.347 2.116 -3.249 0.084 H2 61Y 25 61Y H3 H3 H 0 1 N N N 36.363 -27.430 -12.644 3.612 -1.709 0.143 H3 61Y 26 61Y H4 H4 H 0 1 N N N 40.599 -26.388 -11.657 6.184 1.888 -0.812 H4 61Y 27 61Y H5 H5 H 0 1 N N N 39.134 -26.647 -10.651 7.424 0.613 -0.882 H5 61Y 28 61Y H6 H6 H 0 1 N N N 40.338 -27.966 -10.840 5.947 0.472 -1.864 H6 61Y 29 61Y H7 H7 H 0 1 N N N 30.977 -24.129 -14.350 -2.423 2.485 0.013 H7 61Y 30 61Y H8 H8 H 0 1 N N N 34.927 -24.127 -12.787 -5.683 -0.306 -0.119 H8 61Y 31 61Y H9 H9 H 0 1 N N N 34.434 -21.865 -13.742 -6.547 2.100 -0.110 H9 61Y 32 61Y H10 H10 H 0 1 N N N 34.805 -26.409 -12.753 -1.027 0.815 0.034 H10 61Y 33 61Y H11 H11 H 0 1 N N N 31.461 -30.409 -11.766 -0.125 -4.437 -0.003 H11 61Y 34 61Y H12 H12 H 0 1 N N N 38.999 -31.866 -10.719 1.068 3.392 0.133 H12 61Y 35 61Y H13 H13 H 0 1 N N N 37.648 -31.949 -9.806 2.667 3.904 0.191 H13 61Y 36 61Y H14 H14 H 0 1 N N N 39.806 -28.105 -13.254 6.068 0.423 1.186 H14 61Y 37 61Y H15 H15 H 0 1 N N N 38.601 -26.786 -13.064 5.831 -0.993 0.133 H15 61Y 38 # 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 61Y N1 C20 DOUB Y N 1 61Y N1 N23 SING Y N 2 61Y C20 C21 SING Y N 3 61Y N23 C22 SING Y N 4 61Y C21 C22 DOUB Y N 5 61Y C21 C2 SING N N 6 61Y C2 C3 DOUB Y N 7 61Y C2 C5 SING Y N 8 61Y C3 N4 SING Y N 9 61Y C5 C6 DOUB Y N 10 61Y N4 C7 DOUB Y N 11 61Y C18 C15 SING N N 12 61Y C18 C19 SING N N 13 61Y C6 C7 SING Y N 14 61Y C6 C10 SING Y N 15 61Y C7 N8 SING Y N 16 61Y C16 C15 DOUB Y N 17 61Y C16 C11 SING Y N 18 61Y C15 N14 SING Y N 19 61Y C10 C11 SING N N 20 61Y C10 C9 DOUB Y N 21 61Y N8 C9 SING Y N 22 61Y C11 N12 DOUB Y N 23 61Y N14 C13 DOUB Y N 24 61Y N12 C13 SING Y N 25 61Y C13 N17 SING N N 26 61Y C3 H1 SING N N 27 61Y C9 H2 SING N N 28 61Y C16 H3 SING N N 29 61Y C19 H4 SING N N 30 61Y C19 H5 SING N N 31 61Y C19 H6 SING N N 32 61Y C20 H7 SING N N 33 61Y C22 H8 SING N N 34 61Y N23 H9 SING N N 35 61Y C5 H10 SING N N 36 61Y N8 H11 SING N N 37 61Y N17 H12 SING N N 38 61Y N17 H13 SING N N 39 61Y C18 H14 SING N N 40 61Y C18 H15 SING N N 41 # 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 61Y SMILES ACDLabs 12.01 "c3(cnc2ncc(c1nc(N)nc(c1)CC)c2c3)c4cnnc4" 61Y InChI InChI 1.03 "InChI=1S/C16H15N7/c1-2-11-4-14(23-16(17)22-11)13-8-19-15-12(13)3-9(5-18-15)10-6-20-21-7-10/h3-8H,2H2,1H3,(H,18,19)(H,20,21)(H2,17,22,23)" 61Y InChIKey InChI 1.03 IVPOFDCEHKLJIL-UHFFFAOYSA-N 61Y SMILES_CANONICAL CACTVS 3.385 "CCc1cc(nc(N)n1)c2c[nH]c3ncc(cc23)c4c[nH]nc4" 61Y SMILES CACTVS 3.385 "CCc1cc(nc(N)n1)c2c[nH]c3ncc(cc23)c4c[nH]nc4" 61Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCc1cc(nc(n1)N)c2c[nH]c3c2cc(cn3)c4c[nH]nc4" 61Y SMILES "OpenEye OEToolkits" 2.0.4 "CCc1cc(nc(n1)N)c2c[nH]c3c2cc(cn3)c4c[nH]nc4" # 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 61Y "SYSTEMATIC NAME" ACDLabs 12.01 "4-ethyl-6-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine" 61Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-ethyl-6-[5-(1~{H}-pyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 61Y "Create component" 2016-01-14 EBI 61Y "Initial release" 2016-06-08 RCSB #