data_1UE # _chem_comp.id 1UE _chem_comp.name "2-amino-5-(phenylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-07 _chem_comp.pdbx_modified_date 2014-08-01 _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 308.358 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1UE _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 4KY4 _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 1UE C2 C2 C 0 1 N N N -13.849 -19.739 -46.262 2.107 1.375 0.031 C2 1UE 1 1UE C3 C3 C 0 1 N N N -16.091 -19.016 -45.875 4.422 0.969 -0.053 C3 1UE 2 1UE C4 C4 C 0 1 Y N N -15.338 -19.571 -47.998 3.015 -0.869 -0.031 C4 1UE 3 1UE C9 C9 C 0 1 Y N N -11.689 -20.975 -50.141 -1.551 -1.693 0.097 C9 1UE 4 1UE C8 C8 C 0 1 Y N N -12.556 -20.881 -51.202 -1.080 -2.996 0.063 C8 1UE 5 1UE C7 C7 C 0 1 Y N N -13.839 -20.467 -50.943 0.274 -3.252 0.017 C7 1UE 6 1UE C5 C5 C 0 1 Y N N -14.209 -20.167 -49.713 1.186 -2.201 0.005 C5 1UE 7 1UE N4 N4 N 0 1 Y N N -15.388 -19.755 -49.301 2.570 -2.164 -0.037 N4 1UE 8 1UE N3 N3 N 0 1 N N N -16.309 -19.157 -47.177 4.244 -0.333 -0.062 N3 1UE 9 1UE N2 N2 N 0 1 N N N -17.061 -18.612 -45.067 5.699 1.465 -0.093 N2 1UE 10 1UE N1 N1 N 0 1 N N N -14.833 -19.309 -45.382 3.376 1.841 -0.007 N1 1UE 11 1UE O1 O1 O 0 1 N N N -12.759 -19.984 -45.767 1.161 2.144 0.072 O1 1UE 12 1UE C1 C1 C 0 1 Y N N -14.105 -19.867 -47.573 1.905 -0.019 0.017 C1 1UE 13 1UE C6 C6 C 0 1 Y N N -13.386 -20.251 -48.655 0.714 -0.881 0.040 C6 1UE 14 1UE "C1'" "C1'" C 0 1 Y N N -12.120 -20.663 -48.867 -0.662 -0.631 0.086 "C1'" 1UE 15 1UE S1 S1 S 0 1 N N N -10.912 -20.815 -47.674 -1.260 1.026 0.130 S1 1UE 16 1UE "C2'" "C2'" C 0 1 Y N N -11.375 -22.158 -46.829 -3.007 0.820 0.017 "C2'" 1UE 17 1UE "C3'" "C3'" C 0 1 Y N N -11.906 -23.245 -47.491 -3.780 0.788 1.171 "C3'" 1UE 18 1UE "C4'" "C4'" C 0 1 Y N N -12.288 -24.364 -46.777 -5.148 0.626 1.078 "C4'" 1UE 19 1UE "C5'" "C5'" C 0 1 Y N N -12.125 -24.385 -45.406 -5.749 0.496 -0.161 "C5'" 1UE 20 1UE "C6'" "C6'" C 0 1 Y N N -11.588 -23.299 -44.741 -4.982 0.526 -1.311 "C6'" 1UE 21 1UE "C7'" "C7'" C 0 1 Y N N -11.209 -22.179 -45.457 -3.614 0.694 -1.227 "C7'" 1UE 22 1UE H1 H1 H 0 1 N N N -10.670 -21.293 -50.303 -2.614 -1.506 0.133 H1 1UE 23 1UE H2 H2 H 0 1 N N N -12.239 -21.124 -52.205 -1.780 -3.818 0.072 H2 1UE 24 1UE H3 H3 H 0 1 N N N -14.550 -20.386 -51.752 0.628 -4.272 -0.010 H3 1UE 25 1UE H4 H4 H 0 1 N N N -16.189 -19.606 -49.881 3.143 -2.946 -0.067 H4 1UE 26 1UE H5 H5 H 0 1 N N N -17.968 -18.410 -45.437 5.847 2.424 -0.087 H5 1UE 27 1UE H6 H6 H 0 1 N N N -16.886 -18.509 -44.088 6.455 0.858 -0.126 H6 1UE 28 1UE H7 H7 H 0 1 N N N -14.635 -19.213 -44.407 3.542 2.796 -0.002 H7 1UE 29 1UE H8 H8 H 0 1 N N N -12.023 -23.221 -48.564 -3.312 0.890 2.139 H8 1UE 30 1UE H9 H9 H 0 1 N N N -12.711 -25.216 -47.287 -5.751 0.601 1.975 H9 1UE 31 1UE H10 H10 H 0 1 N N N -12.421 -25.260 -44.847 -6.819 0.369 -0.230 H10 1UE 32 1UE H11 H11 H 0 1 N N N -11.465 -23.325 -43.668 -5.454 0.424 -2.277 H11 1UE 33 1UE H12 H12 H 0 1 N N N -10.786 -21.326 -44.948 -3.016 0.723 -2.126 H12 1UE 34 # 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 1UE C8 C7 DOUB Y N 1 1UE C8 C9 SING Y N 2 1UE C7 C5 SING Y N 3 1UE C9 "C1'" DOUB Y N 4 1UE C5 N4 SING Y N 5 1UE C5 C6 DOUB Y N 6 1UE N4 C4 SING Y N 7 1UE "C1'" C6 SING Y N 8 1UE "C1'" S1 SING N N 9 1UE C6 C1 SING Y N 10 1UE C4 C1 DOUB Y N 11 1UE C4 N3 SING N N 12 1UE S1 "C2'" SING N N 13 1UE C1 C2 SING N N 14 1UE "C3'" "C2'" DOUB Y N 15 1UE "C3'" "C4'" SING Y N 16 1UE N3 C3 DOUB N N 17 1UE "C2'" "C7'" SING Y N 18 1UE "C4'" "C5'" DOUB Y N 19 1UE C2 O1 DOUB N N 20 1UE C2 N1 SING N N 21 1UE C3 N1 SING N N 22 1UE C3 N2 SING N N 23 1UE "C7'" "C6'" DOUB Y N 24 1UE "C5'" "C6'" SING Y N 25 1UE C9 H1 SING N N 26 1UE C8 H2 SING N N 27 1UE C7 H3 SING N N 28 1UE N4 H4 SING N N 29 1UE N2 H5 SING N N 30 1UE N2 H6 SING N N 31 1UE N1 H7 SING N N 32 1UE "C3'" H8 SING N N 33 1UE "C4'" H9 SING N N 34 1UE "C5'" H10 SING N N 35 1UE "C6'" H11 SING N N 36 1UE "C7'" H12 SING N N 37 # 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 1UE SMILES ACDLabs 12.01 "O=C3c4c2c(Sc1ccccc1)cccc2nc4N=C(N)N3" 1UE InChI InChI 1.03 "InChI=1S/C16H12N4OS/c17-16-19-14-13(15(21)20-16)12-10(18-14)7-4-8-11(12)22-9-5-2-1-3-6-9/h1-8H,(H4,17,18,19,20,21)" 1UE InChIKey InChI 1.03 RURPYDOTPJEGPP-UHFFFAOYSA-N 1UE SMILES_CANONICAL CACTVS 3.370 "NC1=Nc2[nH]c3cccc(Sc4ccccc4)c3c2C(=O)N1" 1UE SMILES CACTVS 3.370 "NC1=Nc2[nH]c3cccc(Sc4ccccc4)c3c2C(=O)N1" 1UE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Sc2cccc3c2c4c([nH]3)N=C(NC4=O)N" 1UE SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Sc2cccc3c2c4c([nH]3)N=C(NC4=O)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 1UE "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-5-(phenylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one" 1UE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-azanyl-5-phenylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1UE "Create component" 2013-06-07 RCSB 1UE "Initial release" 2014-08-06 RCSB #