data_3Q2 # _chem_comp.id 3Q2 _chem_comp.name "6-{2-amino-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl}-2H-indazol-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H19 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-01-18 _chem_comp.pdbx_modified_date 2011-06-04 _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 325.368 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3Q2 _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 3QCX _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 3Q2 C1 C1 C 0 1 Y N N -40.685 16.455 12.935 -3.163 -1.685 0.186 C1 3Q2 1 3Q2 C2 C2 C 0 1 Y N N -41.875 17.093 12.612 -1.898 -1.200 0.207 C2 3Q2 2 3Q2 C3 C3 C 0 1 Y N N -42.910 15.075 11.878 -2.655 1.092 -0.060 C3 3Q2 3 3Q2 C4 C4 C 0 1 Y N N -44.354 18.477 11.895 0.818 -0.250 0.269 C4 3Q2 4 3Q2 C5 C5 C 0 1 Y N N -40.615 15.077 12.719 -4.251 -0.802 0.034 C5 3Q2 5 3Q2 C6 C6 C 0 1 Y N N -42.972 16.435 12.080 -1.635 0.177 0.086 C6 3Q2 6 3Q2 C7 C7 C 0 1 Y N N -41.737 14.443 12.214 -3.990 0.640 -0.095 C7 3Q2 7 3Q2 C8 C8 C 0 1 Y N N -44.188 17.133 11.677 -0.231 0.654 0.122 C8 3Q2 8 3Q2 C9 C9 C 0 1 Y N N -45.524 19.070 11.471 2.120 0.247 0.303 C9 3Q2 9 3Q2 C10 C10 C 0 1 Y N N -39.652 14.024 12.886 -5.633 -0.956 -0.032 C10 3Q2 10 3Q2 C11 C11 C 0 1 Y N N -46.258 17.072 10.673 1.294 2.387 0.046 C11 3Q2 11 3Q2 C12 C12 C 0 1 N N N -47.061 20.929 11.730 3.196 -1.646 -0.593 C12 3Q2 12 3Q2 C13 C13 C 0 1 N N N -46.977 22.392 11.348 4.363 -2.608 -0.355 C13 3Q2 13 3Q2 C14 C14 C 0 1 N N N -44.744 22.551 12.117 5.622 -0.855 0.682 C14 3Q2 14 3Q2 C15 C15 C 0 1 N N R -44.748 21.109 12.573 4.467 0.126 0.454 C15 3Q2 15 3Q2 C16 C16 C 0 1 N N N -45.204 21.040 14.005 4.649 0.828 -0.893 C16 3Q2 16 3Q2 N17 N17 N 0 1 Y N N -45.144 16.421 11.068 0.044 1.954 0.014 N17 3Q2 17 3Q2 N18 N18 N 0 1 Y N N -46.479 18.374 10.845 2.316 1.557 0.190 N18 3Q2 18 3Q2 N19 N19 N 0 1 Y N N -40.152 12.840 12.500 -6.173 0.264 -0.185 N19 3Q2 19 3Q2 N20 N20 N 0 1 Y N N -41.404 13.119 12.098 -5.164 1.233 -0.220 N20 3Q2 20 3Q2 N21 N21 N 0 1 N N N -45.691 20.468 11.654 3.196 -0.614 0.454 N21 3Q2 21 3Q2 N22 N22 N 0 1 N N N -38.384 14.187 13.382 -6.326 -2.154 0.046 N22 3Q2 22 3Q2 N23 N23 N 0 1 N N N -47.281 16.382 10.028 1.540 3.745 -0.069 N23 3Q2 23 3Q2 O24 O24 O 0 1 N N N -46.078 23.073 12.225 5.586 -1.868 -0.327 O24 3Q2 24 3Q2 H1 H1 H 0 1 N N N -39.846 17.003 13.338 -3.337 -2.746 0.281 H1 3Q2 25 3Q2 H2 H2 H 0 1 N N N -41.949 18.157 12.784 -1.072 -1.886 0.321 H2 3Q2 26 3Q2 H3 H3 H 0 1 N N N -43.748 14.528 11.472 -2.434 2.145 -0.152 H3 3Q2 27 3Q2 H4 H4 H 0 1 N N N -43.587 19.057 12.387 0.628 -1.309 0.359 H4 3Q2 28 3Q2 H12 H12 H 0 1 N N N -47.470 20.803 12.743 3.306 -1.175 -1.569 H12 3Q2 29 3Q2 H12A H12A H 0 0 N N N -47.710 20.371 11.039 2.256 -2.198 -0.559 H12A 3Q2 30 3Q2 H13 H13 H 0 1 N N N -46.612 22.478 10.314 4.224 -3.120 0.598 H13 3Q2 31 3Q2 H13A H13A H 0 0 N N N -47.976 22.846 11.426 4.399 -3.342 -1.161 H13A 3Q2 32 3Q2 H14 H14 H 0 1 N N N -44.406 22.609 11.072 6.570 -0.320 0.626 H14 3Q2 33 3Q2 H14A H14A H 0 0 N N N -44.063 23.139 12.750 5.521 -1.315 1.664 H14A 3Q2 34 3Q2 H15 H15 H 0 1 N N N -43.763 20.619 12.549 4.457 0.868 1.253 H15 3Q2 35 3Q2 H16 H16 H 0 1 N N N -45.208 19.992 14.339 4.658 0.086 -1.691 H16 3Q2 36 3Q2 H16A H16A H 0 0 N N N -44.518 21.624 14.637 3.828 1.526 -1.054 H16A 3Q2 37 3Q2 H16B H16B H 0 0 N N N -46.220 21.454 14.087 5.594 1.373 -0.893 H16B 3Q2 38 3Q2 HN22 HN22 H 0 0 N N N -37.915 13.304 13.397 -5.843 -2.988 0.157 HN22 3Q2 39 3Q2 HN2A HN2A H 0 0 N N N -37.878 14.823 12.800 -7.294 -2.158 -0.011 HN2A 3Q2 40 3Q2 HN23 HN23 H 0 0 N N N -48.022 17.016 9.804 2.451 4.076 -0.044 HN23 3Q2 41 3Q2 HN2B HN2B H 0 0 N N N -46.928 15.972 9.187 0.801 4.364 -0.175 HN2B 3Q2 42 3Q2 HN19 HN19 H 0 0 N N N -39.696 11.950 12.509 -7.123 0.447 -0.260 HN19 3Q2 43 # 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 3Q2 C2 C1 DOUB Y N 1 3Q2 C5 C1 SING Y N 2 3Q2 C1 H1 SING N N 3 3Q2 C6 C2 SING Y N 4 3Q2 C2 H2 SING N N 5 3Q2 C3 C6 DOUB Y N 6 3Q2 C3 C7 SING Y N 7 3Q2 C3 H3 SING N N 8 3Q2 C9 C4 DOUB Y N 9 3Q2 C8 C4 SING Y N 10 3Q2 C4 H4 SING N N 11 3Q2 C7 C5 SING Y N 12 3Q2 C5 C10 DOUB Y N 13 3Q2 C8 C6 SING Y N 14 3Q2 N20 C7 DOUB Y N 15 3Q2 N17 C8 DOUB Y N 16 3Q2 N18 C9 SING Y N 17 3Q2 C9 N21 SING N N 18 3Q2 N19 C10 SING Y N 19 3Q2 C10 N22 SING N N 20 3Q2 N23 C11 SING N N 21 3Q2 C11 N18 DOUB Y N 22 3Q2 C11 N17 SING Y N 23 3Q2 C13 C12 SING N N 24 3Q2 N21 C12 SING N N 25 3Q2 C12 H12 SING N N 26 3Q2 C12 H12A SING N N 27 3Q2 C13 O24 SING N N 28 3Q2 C13 H13 SING N N 29 3Q2 C13 H13A SING N N 30 3Q2 C14 O24 SING N N 31 3Q2 C14 C15 SING N N 32 3Q2 C14 H14 SING N N 33 3Q2 C14 H14A SING N N 34 3Q2 N21 C15 SING N N 35 3Q2 C15 C16 SING N N 36 3Q2 C15 H15 SING N N 37 3Q2 C16 H16 SING N N 38 3Q2 C16 H16A SING N N 39 3Q2 C16 H16B SING N N 40 3Q2 N20 N19 SING Y N 41 3Q2 N22 HN22 SING N N 42 3Q2 N22 HN2A SING N N 43 3Q2 N23 HN23 SING N N 44 3Q2 N23 HN2B SING N N 45 3Q2 N19 HN19 SING N N 46 # 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 3Q2 SMILES ACDLabs 12.01 "n3c(nc(c2ccc1c(N)nnc1c2)cc3N4C(COCC4)C)N" 3Q2 SMILES_CANONICAL CACTVS 3.370 "C[C@@H]1COCCN1c2cc(nc(N)n2)c3ccc4c(N)[nH]nc4c3" 3Q2 SMILES CACTVS 3.370 "C[CH]1COCCN1c2cc(nc(N)n2)c3ccc4c(N)[nH]nc4c3" 3Q2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@@H]1COCC[N@@]1c2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4N" 3Q2 SMILES "OpenEye OEToolkits" 1.7.0 "CC1COCCN1c2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4N" 3Q2 InChI InChI 1.03 "InChI=1S/C16H19N7O/c1-9-8-24-5-4-23(9)14-7-12(19-16(18)20-14)10-2-3-11-13(6-10)21-22-15(11)17/h2-3,6-7,9H,4-5,8H2,1H3,(H3,17,21,22)(H2,18,19,20)/t9-/m1/s1" 3Q2 InChIKey InChI 1.03 WNVXQKKSIHKYCX-SECBINFHSA-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 3Q2 "SYSTEMATIC NAME" ACDLabs 12.01 "6-{2-amino-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl}-2H-indazol-3-amine" 3Q2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "6-[2-azanyl-6-[(3R,4S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-2H-indazol-3-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 3Q2 "Create component" 2011-01-18 RCSB 3Q2 "Modify aromatic_flag" 2011-06-04 RCSB 3Q2 "Modify descriptor" 2011-06-04 RCSB #