data_AJZ # _chem_comp.id AJZ _chem_comp.name "3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-15 _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 313.374 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AJZ _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 3LS8 _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 AJZ N1 N1 N 0 1 Y N N -33.846 66.515 -35.586 -0.092 -0.558 -0.182 N1 AJZ 1 AJZ C2 C2 C 0 1 Y N N -34.232 65.327 -35.118 -1.151 0.237 -0.071 C2 AJZ 2 AJZ N3 N3 N 0 1 Y N N -34.079 64.225 -35.877 -1.042 1.548 0.004 N3 AJZ 3 AJZ C4 C4 C 0 1 Y N N -33.543 64.278 -37.113 0.167 2.149 -0.028 C4 AJZ 4 AJZ C5 C5 C 0 1 Y N N -33.138 65.527 -37.599 1.301 1.341 -0.145 C5 AJZ 5 AJZ C6 C6 C 0 1 Y N N -33.298 66.645 -36.799 1.134 -0.054 -0.222 C6 AJZ 6 AJZ OAA OAA O 0 1 N N N -34.868 67.392 -30.877 -5.993 0.648 0.233 OAA AJZ 7 AJZ CAB CAB C 0 1 Y N N -36.110 64.167 -32.140 -3.907 -2.321 -0.073 CAB AJZ 8 AJZ CAC CAC C 0 1 Y N N -32.763 63.599 -39.162 1.805 3.814 -0.019 CAC AJZ 9 AJZ CAD CAD C 0 1 Y N N -35.897 65.238 -31.267 -5.026 -1.518 0.041 CAD AJZ 10 AJZ CAE CAE C 0 1 Y N N -35.563 64.185 -33.425 -2.648 -1.756 -0.110 CAE AJZ 11 AJZ CAF CAF C 0 1 Y N N -33.319 63.273 -37.987 0.510 3.554 0.040 CAF AJZ 12 AJZ CAG CAG C 0 1 Y N N -34.579 66.338 -32.974 -3.631 0.437 0.084 CAG AJZ 13 AJZ CAH CAH C 0 1 N N N -32.526 70.255 -36.530 3.060 -3.178 -0.588 CAH AJZ 14 AJZ CAI CAI C 0 1 N N N -31.553 69.532 -38.495 4.403 -1.568 0.569 CAI AJZ 15 AJZ CAJ CAJ C 0 1 N N N -33.449 69.064 -36.409 1.821 -2.298 -0.401 CAJ AJZ 16 AJZ CAK CAK C 0 1 N N N -32.157 68.152 -38.465 3.178 -0.671 0.768 CAK AJZ 17 AJZ OAN OAN O 0 1 N N N -32.480 70.455 -37.951 3.980 -2.931 0.478 OAN AJZ 18 AJZ SAO SAO S 0 1 Y N N -32.518 65.270 -39.144 2.745 2.341 -0.166 SAO AJZ 19 AJZ CAP CAP C 0 1 Y N N -35.117 66.326 -31.694 -4.890 -0.138 0.121 CAP AJZ 20 AJZ CAQ CAQ C 0 1 Y N N -34.789 65.275 -33.845 -2.503 -0.372 -0.031 CAQ AJZ 21 AJZ NAV NAV N 0 1 N N N -32.942 67.927 -37.217 2.234 -0.888 -0.338 NAV AJZ 22 AJZ HOAA HOAA H 0 0 N N N -34.327 68.024 -31.336 -6.262 0.820 1.146 HOAA AJZ 23 AJZ HAB HAB H 0 1 N N N -36.700 63.322 -31.819 -4.018 -3.394 -0.130 HAB AJZ 24 AJZ HAC HAC H 0 1 N N N -32.518 62.922 -39.967 2.230 4.807 0.018 HAC AJZ 25 AJZ HAD HAD H 0 1 N N N -36.327 65.229 -30.276 -6.009 -1.964 0.070 HAD AJZ 26 AJZ HAE HAE H 0 1 N N N -35.737 63.357 -34.096 -1.776 -2.387 -0.199 HAE AJZ 27 AJZ HAF HAF H 0 1 N N N -33.577 62.251 -37.749 -0.236 4.330 0.131 HAF AJZ 28 AJZ HAG HAG H 0 1 N N N -33.990 67.184 -33.297 -3.523 1.510 0.146 HAG AJZ 29 AJZ HAH HAH H 0 1 N N N -32.918 71.136 -36.002 2.765 -4.227 -0.579 HAH AJZ 30 AJZ HAHA HAHA H 0 0 N N N -31.530 70.050 -36.110 3.534 -2.941 -1.541 HAHA AJZ 31 AJZ HAI HAI H 0 1 N N N -30.628 69.543 -37.899 4.917 -1.284 -0.349 HAI AJZ 32 AJZ HAIA HAIA H 0 0 N N N -31.321 69.811 -39.533 5.080 -1.452 1.416 HAIA AJZ 33 AJZ HAJ HAJ H 0 1 N N N -33.506 68.759 -35.354 1.143 -2.441 -1.242 HAJ AJZ 34 AJZ HAJA HAJA H 0 0 N N N -34.449 69.345 -36.771 1.317 -2.572 0.525 HAJA AJZ 35 AJZ HAK HAK H 0 1 N N N -32.826 68.039 -39.330 2.695 -0.919 1.713 HAK AJZ 36 AJZ HAKA HAKA H 0 0 N N N -31.347 67.409 -38.513 3.490 0.373 0.781 HAKA AJZ 37 # 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 AJZ N1 C2 DOUB Y N 1 AJZ N1 C6 SING Y N 2 AJZ C2 N3 SING Y N 3 AJZ C2 CAQ SING Y N 4 AJZ N3 C4 DOUB Y N 5 AJZ C4 C5 SING Y N 6 AJZ C4 CAF SING Y N 7 AJZ C5 C6 DOUB Y N 8 AJZ C5 SAO SING Y N 9 AJZ C6 NAV SING N N 10 AJZ OAA CAP SING N N 11 AJZ CAB CAD DOUB Y N 12 AJZ CAB CAE SING Y N 13 AJZ CAC CAF DOUB Y N 14 AJZ CAC SAO SING Y N 15 AJZ CAD CAP SING Y N 16 AJZ CAE CAQ DOUB Y N 17 AJZ CAG CAP DOUB Y N 18 AJZ CAG CAQ SING Y N 19 AJZ CAH CAJ SING N N 20 AJZ CAH OAN SING N N 21 AJZ CAI CAK SING N N 22 AJZ CAI OAN SING N N 23 AJZ CAJ NAV SING N N 24 AJZ CAK NAV SING N N 25 AJZ OAA HOAA SING N N 26 AJZ CAB HAB SING N N 27 AJZ CAC HAC SING N N 28 AJZ CAD HAD SING N N 29 AJZ CAE HAE SING N N 30 AJZ CAF HAF SING N N 31 AJZ CAG HAG SING N N 32 AJZ CAH HAH SING N N 33 AJZ CAH HAHA SING N N 34 AJZ CAI HAI SING N N 35 AJZ CAI HAIA SING N N 36 AJZ CAJ HAJ SING N N 37 AJZ CAJ HAJA SING N N 38 AJZ CAK HAK SING N N 39 AJZ CAK HAKA SING N N 40 # 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 AJZ SMILES_CANONICAL CACTVS 3.352 "Oc1cccc(c1)c2nc3ccsc3c(n2)N4CCOCC4" AJZ SMILES CACTVS 3.352 "Oc1cccc(c1)c2nc3ccsc3c(n2)N4CCOCC4" AJZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)O)c2nc3ccsc3c(n2)N4CCOCC4" AJZ SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)O)c2nc3ccsc3c(n2)N4CCOCC4" AJZ InChI InChI 1.03 "InChI=1S/C16H15N3O2S/c20-12-3-1-2-11(10-12)15-17-13-4-9-22-14(13)16(18-15)19-5-7-21-8-6-19/h1-4,9-10,20H,5-8H2" AJZ InChIKey InChI 1.03 XXLAEKOWCYJOKK-UHFFFAOYSA-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 AJZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AJZ "Create component" 2010-02-15 RCSB AJZ "Modify aromatic_flag" 2011-06-04 RCSB AJZ "Modify descriptor" 2011-06-04 RCSB #