data_KQZ # _chem_comp.id KQZ _chem_comp.name "~{N},~{N}-dimethyl-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-18 _chem_comp.pdbx_modified_date 2019-06-21 _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 239.276 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KQZ _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 6S1H _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 KQZ C10 C1 C 0 1 Y N N 16.400 -55.571 37.416 -1.589 -1.489 -0.005 C10 KQZ 1 KQZ N N1 N 0 1 N N N 19.816 -54.323 34.214 3.227 -1.286 0.002 N KQZ 2 KQZ C C2 C 0 1 N N N 20.765 -54.047 33.146 4.692 -1.307 -0.000 C KQZ 3 KQZ C1 C3 C 0 1 N N N 19.041 -55.545 34.115 2.476 -2.544 0.007 C1 KQZ 4 KQZ C11 C4 C 0 1 Y N N 15.449 -56.490 37.844 -2.692 -2.323 -0.005 C11 KQZ 5 KQZ C12 C5 C 0 1 Y N N 14.642 -56.184 38.932 -3.963 -1.768 -0.002 C12 KQZ 6 KQZ C2 C6 C 0 1 Y N N 19.650 -53.477 35.248 2.552 -0.077 0.001 C2 KQZ 7 KQZ C3 C7 C 0 1 Y N N 20.190 -51.534 36.289 2.641 2.228 -0.004 C3 KQZ 8 KQZ C4 C8 C 0 1 Y N N 19.170 -51.699 37.195 1.260 2.276 -0.001 C4 KQZ 9 KQZ C5 C9 C 0 1 Y N N 18.421 -52.858 37.076 0.550 1.070 -0.003 C5 KQZ 10 KQZ C6 C10 C 0 1 Y N N 17.339 -53.164 38.020 -0.928 1.068 -0.000 C6 KQZ 11 KQZ C7 C11 C 0 1 Y N N 16.909 -52.351 39.030 -1.742 2.155 0.004 C7 KQZ 12 KQZ C8 C12 C 0 1 Y N N 15.634 -54.171 39.186 -3.124 0.382 0.002 C8 KQZ 13 KQZ C9 C13 C 0 1 Y N N 16.502 -54.359 38.099 -1.808 -0.112 -0.001 C9 KQZ 14 KQZ N1 N2 N 0 1 Y N N 20.460 -52.403 35.304 3.248 1.050 -0.002 N1 KQZ 15 KQZ N2 N3 N 0 1 Y N N 15.896 -52.946 39.740 -3.044 1.755 0.005 N2 KQZ 16 KQZ N3 N4 N 0 1 Y N N 14.716 -55.036 39.626 -4.145 -0.465 0.002 N3 KQZ 17 KQZ N4 N5 N 0 1 Y N N 18.640 -53.751 36.102 1.229 -0.078 -0.002 N4 KQZ 18 KQZ H10 H1 H 0 1 N N N 17.043 -55.790 36.576 -0.587 -1.893 -0.003 H10 KQZ 19 KQZ H1 H2 H 0 1 N N N 21.279 -53.096 33.348 5.070 -0.285 -0.003 H1 KQZ 20 KQZ H2 H3 H 0 1 N N N 21.505 -54.860 33.094 5.049 -1.824 0.890 H2 KQZ 21 KQZ H3 H4 H 0 1 N N N 20.229 -53.977 32.188 5.046 -1.828 -0.890 H3 KQZ 22 KQZ H6 H5 H 0 1 N N N 18.370 -55.625 34.983 2.288 -2.858 -1.020 H6 KQZ 23 KQZ H4 H6 H 0 1 N N N 18.445 -55.527 33.191 3.055 -3.311 0.521 H4 KQZ 24 KQZ H5 H7 H 0 1 N N N 19.721 -56.410 34.096 1.526 -2.398 0.522 H5 KQZ 25 KQZ H11 H8 H 0 1 N N N 15.338 -57.436 37.334 -2.565 -3.395 -0.007 H11 KQZ 26 KQZ H12 H9 H 0 1 N N N 13.909 -56.915 39.240 -4.823 -2.421 -0.002 H12 KQZ 27 KQZ H7 H10 H 0 1 N N N 20.810 -50.654 36.375 3.219 3.140 -0.003 H7 KQZ 28 KQZ H8 H11 H 0 1 N N N 18.963 -50.964 37.959 0.741 3.223 0.002 H8 KQZ 29 KQZ H9 H12 H 0 1 N N N 17.312 -51.372 39.242 -1.407 3.182 0.006 H9 KQZ 30 KQZ H H13 H 0 1 N N N 15.427 -52.551 40.530 -3.807 2.354 0.008 H KQZ 31 # # 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 KQZ C N SING N N 1 KQZ C1 N SING N N 2 KQZ N C2 SING N N 3 KQZ C2 N1 DOUB Y N 4 KQZ C2 N4 SING Y N 5 KQZ N1 C3 SING Y N 6 KQZ N4 C5 DOUB Y N 7 KQZ C3 C4 DOUB Y N 8 KQZ C5 C4 SING Y N 9 KQZ C5 C6 SING N N 10 KQZ C10 C11 DOUB Y N 11 KQZ C10 C9 SING Y N 12 KQZ C11 C12 SING Y N 13 KQZ C6 C9 SING Y N 14 KQZ C6 C7 DOUB Y N 15 KQZ C9 C8 DOUB Y N 16 KQZ C12 N3 DOUB Y N 17 KQZ C7 N2 SING Y N 18 KQZ C8 N3 SING Y N 19 KQZ C8 N2 SING Y N 20 KQZ C10 H10 SING N N 21 KQZ C H1 SING N N 22 KQZ C H2 SING N N 23 KQZ C H3 SING N N 24 KQZ C1 H6 SING N N 25 KQZ C1 H4 SING N N 26 KQZ C1 H5 SING N N 27 KQZ C11 H11 SING N N 28 KQZ C12 H12 SING N N 29 KQZ C3 H7 SING N N 30 KQZ C4 H8 SING N N 31 KQZ C7 H9 SING N N 32 KQZ N2 H SING N N 33 # # 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 KQZ InChI InChI 1.03 "InChI=1S/C13H13N5/c1-18(2)13-15-7-5-11(17-13)10-8-16-12-9(10)4-3-6-14-12/h3-8H,1-2H3,(H,14,16)" KQZ InChIKey InChI 1.03 JQRPUUYNOCHMQZ-UHFFFAOYSA-N KQZ SMILES_CANONICAL CACTVS 3.385 "CN(C)c1nccc(n1)c2c[nH]c3ncccc23" KQZ SMILES CACTVS 3.385 "CN(C)c1nccc(n1)c2c[nH]c3ncccc23" KQZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)c1nccc(n1)c2c[nH]c3c2cccn3" KQZ SMILES "OpenEye OEToolkits" 2.0.7 "CN(C)c1nccc(n1)c2c[nH]c3c2cccn3" # _pdbx_chem_comp_identifier.comp_id KQZ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N},~{N}-dimethyl-4-(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 KQZ "Create component" 2019-06-18 PDBE KQZ "Initial release" 2019-06-26 RCSB ##