data_36I # _chem_comp.id 36I _chem_comp.name "4-(2-phenylthieno[3,2-d]pyrimidin-4-yl)morpholine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-20 _chem_comp.pdbx_modified_date 2013-09-13 _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 297.375 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 36I _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 4BNY _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 36I N1 N1 N 0 1 Y N N 5.669 -1.619 34.866 -1.278 1.653 -0.042 N1 36I 1 36I C2 C2 C 0 1 Y N N 6.780 -0.883 34.786 -1.456 0.351 0.037 C2 36I 2 36I N3 N3 N 0 1 Y N N 7.867 -1.440 34.221 -0.442 -0.499 0.164 N3 36I 3 36I C4 C4 C 0 1 Y N N 7.854 -2.669 33.787 0.807 -0.059 0.216 C4 36I 4 36I C5 C5 C 0 1 Y N N 6.745 -3.423 33.884 1.047 1.324 0.135 C5 36I 5 36I C6 C6 C 0 1 Y N N 5.628 -2.879 34.431 -0.040 2.193 0.003 C6 36I 6 36I CAA CAA C 0 1 Y N N 4.556 -3.714 34.487 0.354 3.539 -0.065 CAA 36I 7 36I CAE CAE C 0 1 Y N N 6.768 0.440 35.187 -2.838 -0.186 -0.017 CAE 36I 8 36I CAF CAF C 0 1 Y N N 7.834 1.249 34.838 -3.921 0.681 -0.149 CAF 36I 9 36I CAG CAG C 0 1 Y N N 7.837 2.609 35.121 -5.204 0.175 -0.199 CAG 36I 10 36I CAH CAH C 0 1 Y N N 4.837 -4.909 33.971 1.657 3.762 0.006 CAH 36I 11 36I SAI SAI S 0 1 Y N N 6.442 -4.963 33.436 2.539 2.252 0.170 SAI 36I 12 36I CAM CAM C 0 1 Y N N 5.666 1.016 35.812 -3.057 -1.561 0.058 CAM 36I 13 36I CAN CAN C 0 1 Y N N 5.672 2.347 36.103 -4.345 -2.055 0.007 CAN 36I 14 36I CAO CAO C 0 1 Y N N 6.765 3.158 35.766 -5.416 -1.190 -0.118 CAO 36I 15 36I CAP CAP C 0 1 N N N 8.945 -4.332 32.472 1.375 -2.335 0.414 CAP 36I 16 36I NAQ NAQ N 0 1 N N N 8.974 -3.097 33.256 1.861 -0.949 0.349 NAQ 36I 17 36I CAR CAR C 0 1 N N N 10.186 -2.230 33.430 2.828 -0.787 -0.746 CAR 36I 18 36I CAS CAS C 0 1 N N N 10.036 -4.113 31.460 2.564 -3.277 0.620 CAS 36I 19 36I OAT OAT O 0 1 N N N 11.241 -3.904 32.213 3.508 -3.084 -0.437 OAT 36I 20 36I CAU CAU C 0 1 N N N 11.269 -2.586 32.550 4.002 -1.745 -0.529 CAU 36I 21 36I HAA HAA H 0 1 N N N 3.596 -3.442 34.899 -0.361 4.342 -0.168 HAA 36I 22 36I HAF HAF H 0 1 N N N 8.684 0.813 34.334 -3.757 1.746 -0.211 HAF 36I 23 36I HAG HAG H 0 1 N N N 8.677 3.225 34.835 -6.044 0.846 -0.301 HAG 36I 24 36I HAH HAH H 0 1 N N N 4.138 -5.730 33.903 2.115 4.739 -0.032 HAH 36I 25 36I HAM HAM H 0 1 N N N 4.809 0.410 36.066 -2.221 -2.237 0.156 HAM 36I 26 36I HAN HAN H 0 1 N N N 4.820 2.785 36.602 -4.516 -3.120 0.065 HAN 36I 27 36I HAO HAO H 0 1 N N N 6.760 4.209 36.014 -6.422 -1.581 -0.157 HAO 36I 28 36I HAP HAP H 0 1 N N N 9.160 -5.207 33.103 0.680 -2.438 1.247 HAP 36I 29 36I HAPA HAPA H 0 0 N N N 7.970 -4.466 31.980 0.868 -2.587 -0.517 HAPA 36I 30 36I HAR HAR H 0 1 N N N 9.901 -1.187 33.230 2.344 -1.014 -1.696 HAR 36I 31 36I HARA HARA H 0 0 N N N 10.535 -2.322 34.469 3.194 0.240 -0.760 HARA 36I 32 36I HAS HAS H 0 1 N N N 10.139 -4.996 30.812 3.039 -3.060 1.577 HAS 36I 33 36I HASA HASA H 0 0 N N N 9.813 -3.230 30.843 2.215 -4.310 0.612 HASA 36I 34 36I HAU HAU H 0 1 N N N 11.194 -1.983 31.633 4.694 -1.669 -1.368 HAU 36I 35 36I HAUA HAUA H 0 0 N N N 12.222 -2.369 33.054 4.519 -1.484 0.395 HAUA 36I 36 # 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 36I N1 C2 DOUB Y N 1 36I N1 C6 SING Y N 2 36I C2 N3 SING Y N 3 36I C2 CAE SING N N 4 36I N3 C4 DOUB Y N 5 36I C4 C5 SING Y N 6 36I C4 NAQ SING N N 7 36I C5 C6 DOUB Y N 8 36I C5 SAI SING Y N 9 36I C6 CAA SING Y N 10 36I CAA CAH DOUB Y N 11 36I CAE CAF DOUB Y N 12 36I CAE CAM SING Y N 13 36I CAF CAG SING Y N 14 36I CAG CAO DOUB Y N 15 36I CAH SAI SING Y N 16 36I CAM CAN DOUB Y N 17 36I CAN CAO SING Y N 18 36I CAP NAQ SING N N 19 36I CAP CAS SING N N 20 36I NAQ CAR SING N N 21 36I CAR CAU SING N N 22 36I CAS OAT SING N N 23 36I OAT CAU SING N N 24 36I CAA HAA SING N N 25 36I CAF HAF SING N N 26 36I CAG HAG SING N N 27 36I CAH HAH SING N N 28 36I CAM HAM SING N N 29 36I CAN HAN SING N N 30 36I CAO HAO SING N N 31 36I CAP HAP SING N N 32 36I CAP HAPA SING N N 33 36I CAR HAR SING N N 34 36I CAR HARA SING N N 35 36I CAS HAS SING N N 36 36I CAS HASA SING N N 37 36I CAU HAU SING N N 38 36I CAU HAUA SING N N 39 # 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 36I SMILES ACDLabs 12.01 "n1c(c3sccc3nc1c2ccccc2)N4CCOCC4" 36I InChI InChI 1.03 "InChI=1S/C16H15N3OS/c1-2-4-12(5-3-1)15-17-13-6-11-21-14(13)16(18-15)19-7-9-20-10-8-19/h1-6,11H,7-10H2" 36I InChIKey InChI 1.03 RBDRSWPTRGNKIG-UHFFFAOYSA-N 36I SMILES_CANONICAL CACTVS 3.370 "C1CN(CCO1)c2nc(nc3ccsc23)c4ccccc4" 36I SMILES CACTVS 3.370 "C1CN(CCO1)c2nc(nc3ccsc23)c4ccccc4" 36I SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2nc3ccsc3c(n2)N4CCOCC4" 36I SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2nc3ccsc3c(n2)N4CCOCC4" # 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 36I "SYSTEMATIC NAME" ACDLabs 12.01 "4-(morpholin-4-yl)-2-phenylthieno[3,2-d]pyrimidine" 36I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(2-phenylthieno[3,2-d]pyrimidin-4-yl)morpholine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 36I "Create component" 2013-05-20 EBI 36I "Other modification" 2013-05-29 EBI 36I "Initial release" 2013-09-18 RCSB #