data_CG9 # _chem_comp.id CG9 _chem_comp.name "6-(1H-indazol-6-yl)-N-[4-(morpholin-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H21 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-19 _chem_comp.pdbx_modified_date 2014-04-18 _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 411.459 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CG9 _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 4PUZ _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 CG9 C01 C01 C 0 1 N N N -19.904 0.097 44.587 -6.697 0.099 0.946 C01 CG9 1 CG9 C02 C02 C 0 1 N N N -21.419 0.297 44.560 -5.411 -0.732 0.936 C02 CG9 2 CG9 N03 N03 N 0 1 N N N -22.168 -0.929 44.895 -4.405 -0.060 0.101 N03 CG9 3 CG9 C04 C04 C 0 1 N N N -21.604 -2.241 44.546 -4.901 0.117 -1.271 C04 CG9 4 CG9 C05 C05 C 0 1 N N N -20.105 -2.229 44.809 -6.192 0.941 -1.239 C05 CG9 5 CG9 O06 O06 O 0 1 N N N -19.541 -1.169 44.039 -7.147 0.289 -0.398 O06 CG9 6 CG9 C07 C07 C 0 1 Y N N -23.511 -0.807 45.227 -3.195 -0.763 0.111 C07 CG9 7 CG9 C08 C08 C 0 1 Y N N -24.255 0.323 44.863 -3.079 -1.936 0.845 C08 CG9 8 CG9 C09 C09 C 0 1 Y N N -25.601 0.445 45.214 -1.885 -2.629 0.854 C09 CG9 9 CG9 C10 C10 C 0 1 Y N N -26.242 -0.564 45.949 -0.800 -2.154 0.129 C10 CG9 10 CG9 N11 N11 N 0 1 N N N -27.590 -0.389 46.258 0.410 -2.857 0.138 N11 CG9 11 CG9 C12 C12 C 0 1 Y N N -28.452 -1.271 46.880 1.611 -2.170 0.054 C12 CG9 12 CG9 N13 N13 N 0 1 Y N N -27.961 -2.400 47.387 1.623 -0.854 0.076 N13 CG9 13 CG9 C14 C14 C 0 1 Y N N -28.822 -3.316 48.017 2.777 -0.167 -0.004 C14 CG9 14 CG9 C15 C15 C 0 1 Y N N -30.147 -3.092 48.183 3.970 -0.809 -0.110 C15 CG9 15 CG9 N16 N16 N 0 1 Y N N -30.677 -1.922 47.656 4.007 -2.177 -0.137 N16 CG9 16 CG9 C17 C17 C 0 1 Y N N -31.947 -1.404 47.644 5.015 -3.086 -0.233 C17 CG9 17 CG9 C18 C18 C 0 1 Y N N -31.833 -0.197 46.981 4.447 -4.316 -0.209 C18 CG9 18 CG9 N19 N19 N 0 1 Y N N -30.533 0.047 46.596 3.126 -4.170 -0.101 N19 CG9 19 CG9 C20 C20 C 0 1 Y N N -29.873 -1.006 47.023 2.834 -2.882 -0.049 C20 CG9 20 CG9 C21 C21 C 0 1 Y N N -28.206 -4.542 48.571 2.746 1.316 0.024 C21 CG9 21 CG9 C22 C22 C 0 1 Y N N -26.973 -4.998 48.082 3.942 2.039 -0.065 C22 CG9 22 CG9 C23 C23 C 0 1 Y N N -26.333 -6.129 48.609 3.931 3.400 -0.041 C23 CG9 23 CG9 C24 C24 C 0 1 Y N N -26.966 -6.817 49.662 2.716 4.090 0.073 C24 CG9 24 CG9 C25 C25 C 0 1 Y N N -26.686 -7.949 50.450 2.378 5.463 0.125 C25 CG9 25 CG9 N26 N26 N 0 1 Y N N -27.630 -8.197 51.353 1.086 5.571 0.235 N26 CG9 26 CG9 N27 N27 N 0 1 Y N N -28.528 -7.222 51.142 0.504 4.298 0.262 N27 CG9 27 CG9 C28 C28 C 0 1 Y N N -28.181 -6.352 50.145 1.509 3.369 0.162 C28 CG9 28 CG9 C29 C29 C 0 1 Y N N -28.823 -5.221 49.635 1.532 1.980 0.132 C29 CG9 29 CG9 C30 C30 C 0 1 Y N N -25.510 -1.694 46.329 -0.917 -0.981 -0.606 C30 CG9 30 CG9 C31 C31 C 0 1 Y N N -24.164 -1.812 45.970 -2.112 -0.290 -0.619 C31 CG9 31 CG9 H1 H1 H 0 1 N N N -19.553 0.151 45.628 -7.464 -0.424 1.517 H1 CG9 32 CG9 H2 H2 H 0 1 N N N -19.426 0.893 43.997 -6.500 1.069 1.404 H2 CG9 33 CG9 H3 H3 H 0 1 N N N -21.682 1.079 45.288 -5.034 -0.830 1.954 H3 CG9 34 CG9 H4 H4 H 0 1 N N N -21.712 0.622 43.551 -5.621 -1.721 0.528 H4 CG9 35 CG9 H5 H5 H 0 1 N N N -21.789 -2.449 43.482 -4.151 0.640 -1.865 H5 CG9 36 CG9 H6 H6 H 0 1 N N N -22.079 -3.020 45.160 -5.102 -0.858 -1.714 H6 CG9 37 CG9 H7 H7 H 0 1 N N N -19.663 -3.190 44.505 -5.980 1.935 -0.846 H7 CG9 38 CG9 H8 H8 H 0 1 N N N -19.913 -2.059 45.879 -6.594 1.027 -2.249 H8 CG9 39 CG9 H9 H9 H 0 1 N N N -23.779 1.113 44.301 -3.922 -2.305 1.409 H9 CG9 40 CG9 H10 H10 H 0 1 N N N -26.154 1.324 44.917 -1.794 -3.541 1.426 H10 CG9 41 CG9 H11 H11 H 0 1 N N N -27.985 0.491 45.995 0.409 -3.825 0.203 H11 CG9 42 CG9 H12 H12 H 0 1 N N N -30.771 -3.800 48.708 4.887 -0.242 -0.174 H12 CG9 43 CG9 H13 H13 H 0 1 N N N -32.841 -1.843 48.062 6.070 -2.869 -0.314 H13 CG9 44 CG9 H14 H14 H 0 1 N N N -32.659 0.471 46.789 4.976 -5.256 -0.268 H14 CG9 45 CG9 H15 H15 H 0 1 N N N -26.501 -4.460 47.273 4.881 1.512 -0.153 H15 CG9 46 CG9 H16 H16 H 0 1 N N N -25.383 -6.462 48.219 4.859 3.949 -0.109 H16 CG9 47 CG9 H17 H17 H 0 1 N N N -25.798 -8.553 50.334 3.077 6.286 0.080 H17 CG9 48 CG9 H19 H19 H 0 1 N N N -29.762 -4.880 50.045 0.611 1.419 0.196 H19 CG9 49 CG9 H20 H20 H 0 1 N N N -25.986 -2.477 46.901 -0.073 -0.611 -1.170 H20 CG9 50 CG9 H21 H21 H 0 1 N N N -23.613 -2.692 46.268 -2.204 0.619 -1.194 H21 CG9 51 CG9 H18 H18 H 0 1 N N N -29.375 -7.139 51.667 -0.444 4.106 0.339 H18 CG9 52 # 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 CG9 O06 C01 SING N N 1 CG9 O06 C05 SING N N 2 CG9 C04 C05 SING N N 3 CG9 C04 N03 SING N N 4 CG9 C02 C01 SING N N 5 CG9 C02 N03 SING N N 6 CG9 C08 C09 DOUB Y N 7 CG9 C08 C07 SING Y N 8 CG9 N03 C07 SING N N 9 CG9 C09 C10 SING Y N 10 CG9 C07 C31 DOUB Y N 11 CG9 C10 N11 SING N N 12 CG9 C10 C30 DOUB Y N 13 CG9 C31 C30 SING Y N 14 CG9 N11 C12 SING N N 15 CG9 N19 C18 SING Y N 16 CG9 N19 C20 DOUB Y N 17 CG9 C12 C20 SING Y N 18 CG9 C12 N13 DOUB Y N 19 CG9 C18 C17 DOUB Y N 20 CG9 C20 N16 SING Y N 21 CG9 N13 C14 SING Y N 22 CG9 C17 N16 SING Y N 23 CG9 N16 C15 SING Y N 24 CG9 C14 C15 DOUB Y N 25 CG9 C14 C21 SING N N 26 CG9 C22 C21 DOUB Y N 27 CG9 C22 C23 SING Y N 28 CG9 C21 C29 SING Y N 29 CG9 C23 C24 DOUB Y N 30 CG9 C29 C28 DOUB Y N 31 CG9 C24 C28 SING Y N 32 CG9 C24 C25 SING Y N 33 CG9 C28 N27 SING Y N 34 CG9 C25 N26 DOUB Y N 35 CG9 N27 N26 SING Y N 36 CG9 C01 H1 SING N N 37 CG9 C01 H2 SING N N 38 CG9 C02 H3 SING N N 39 CG9 C02 H4 SING N N 40 CG9 C04 H5 SING N N 41 CG9 C04 H6 SING N N 42 CG9 C05 H7 SING N N 43 CG9 C05 H8 SING N N 44 CG9 C08 H9 SING N N 45 CG9 C09 H10 SING N N 46 CG9 N11 H11 SING N N 47 CG9 C15 H12 SING N N 48 CG9 C17 H13 SING N N 49 CG9 C18 H14 SING N N 50 CG9 C22 H15 SING N N 51 CG9 C23 H16 SING N N 52 CG9 C25 H17 SING N N 53 CG9 C29 H19 SING N N 54 CG9 C30 H20 SING N N 55 CG9 C31 H21 SING N N 56 CG9 N27 H18 SING N N 57 # 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 CG9 SMILES ACDLabs 12.01 "n2cc1ccc(cc1n2)c4nc(c3nccn3c4)Nc6ccc(N5CCOCC5)cc6" CG9 InChI InChI 1.03 "InChI=1S/C23H21N7O/c1-2-17-14-25-28-20(17)13-16(1)21-15-30-8-7-24-23(30)22(27-21)26-18-3-5-19(6-4-18)29-9-11-31-12-10-29/h1-8,13-15H,9-12H2,(H,25,28)(H,26,27)" CG9 InChIKey InChI 1.03 XSMSNFMDVXXHGJ-UHFFFAOYSA-N CG9 SMILES_CANONICAL CACTVS 3.385 "C1CN(CCO1)c2ccc(Nc3nc(cn4ccnc34)c5ccc6cn[nH]c6c5)cc2" CG9 SMILES CACTVS 3.385 "C1CN(CCO1)c2ccc(Nc3nc(cn4ccnc34)c5ccc6cn[nH]c6c5)cc2" CG9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1Nc2c3nccn3cc(n2)c4ccc5cn[nH]c5c4)N6CCOCC6" CG9 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1Nc2c3nccn3cc(n2)c4ccc5cn[nH]c5c4)N6CCOCC6" # 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 CG9 "SYSTEMATIC NAME" ACDLabs 12.01 "6-(1H-indazol-6-yl)-N-[4-(morpholin-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-amine" CG9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-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 CG9 "Create component" 2014-03-19 RCSB CG9 "Initial release" 2014-04-23 RCSB #