data_74Z # _chem_comp.id 74Z _chem_comp.name "N-[(furan-2-yl)methyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 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 2016-08-24 _chem_comp.pdbx_modified_date 2016-10-28 _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 285.364 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 74Z _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 5SY3 _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 74Z C5 C1 C 0 1 Y N N -13.274 16.553 -5.532 1.068 3.368 -0.000 C5 74Z 1 74Z C7 C2 C 0 1 Y N N -13.977 18.758 -5.741 2.358 1.454 -0.013 C7 74Z 2 74Z C10 C3 C 0 1 N N N -16.158 22.150 -5.389 3.353 -2.455 -0.024 C10 74Z 3 74Z C13 C4 C 0 1 N N N -17.256 19.727 -3.969 0.394 -1.814 0.043 C13 74Z 4 74Z C15 C5 C 0 1 Y N N -15.107 18.499 -4.945 1.203 0.676 0.012 C15 74Z 5 74Z C17 C6 C 0 1 Y N N -18.927 15.539 -3.668 -4.261 -0.087 1.120 C17 74Z 6 74Z C1 C7 C 0 1 N N N -16.489 15.596 -2.929 -2.511 1.341 -0.042 C1 74Z 7 74Z N2 N1 N 0 1 N N N -16.343 16.848 -3.665 -1.230 0.637 0.058 N2 74Z 8 74Z C3 C8 C 0 1 Y N N -15.249 17.162 -4.456 -0.045 1.350 0.034 C3 74Z 9 74Z N4 N2 N 0 1 Y N N -14.322 16.249 -4.776 -0.057 2.675 0.022 N4 74Z 10 74Z N6 N3 N 0 1 Y N N -13.095 17.772 -6.007 2.246 2.790 -0.017 N6 74Z 11 74Z S8 S1 S 0 1 Y N N -13.989 20.437 -6.238 3.770 0.412 -0.039 S8 74Z 12 74Z C9 C9 C 0 1 Y N N -15.483 20.780 -5.392 2.790 -1.044 -0.016 C9 74Z 13 74Z C11 C10 C 0 1 N N N -17.390 22.181 -4.464 2.257 -3.427 0.418 C11 74Z 14 74Z C12 C11 C 0 1 N N N -18.162 20.851 -4.492 0.992 -3.154 -0.387 C12 74Z 15 74Z C14 C12 C 0 1 Y N N -15.953 19.688 -4.770 1.488 -0.754 0.015 C14 74Z 16 74Z C16 C13 C 0 1 Y N N -17.953 15.268 -2.781 -3.639 0.343 0.008 C16 74Z 17 74Z C18 C14 C 0 1 Y N N -20.125 15.051 -3.106 -5.247 -1.013 0.707 C18 74Z 18 74Z C19 C15 C 0 1 Y N N -19.819 14.504 -1.917 -5.168 -1.093 -0.633 C19 74Z 19 74Z O20 O1 O 0 1 Y N N -18.500 14.645 -1.720 -4.192 -0.270 -1.051 O20 74Z 20 74Z H1 H1 H 0 1 N N N -12.551 15.785 -5.764 1.016 4.447 -0.009 H1 74Z 21 74Z H2 H2 H 0 1 N N N -15.434 22.902 -5.043 3.684 -2.711 -1.031 H2 74Z 22 74Z H3 H3 H 0 1 N N N -16.476 22.392 -6.414 4.195 -2.516 0.665 H3 74Z 23 74Z H4 H4 H 0 1 N N N -17.776 18.763 -4.072 -0.404 -1.533 -0.645 H4 74Z 24 74Z H5 H5 H 0 1 N N N -17.026 19.908 -2.909 -0.007 -1.898 1.053 H5 74Z 25 74Z H6 H6 H 0 1 N N N -18.814 16.033 -4.622 -4.045 0.214 2.135 H6 74Z 26 74Z H7 H7 H 0 1 N N N -15.986 14.787 -3.478 -2.608 2.039 0.790 H7 74Z 27 74Z H8 H8 H 0 1 N N N -16.034 15.701 -1.933 -2.553 1.890 -0.983 H8 74Z 28 74Z H9 H9 H 0 1 N N N -16.398 17.573 -2.979 -1.213 -0.329 0.140 H9 74Z 29 74Z H10 H10 H 0 1 N N N -17.057 22.377 -3.434 2.587 -4.452 0.247 H10 74Z 30 74Z H11 H11 H 0 1 N N N -18.061 22.989 -4.792 2.047 -3.283 1.478 H11 74Z 31 74Z H12 H12 H 0 1 N N N -19.054 20.931 -3.854 0.269 -3.951 -0.212 H12 74Z 32 74Z H13 H13 H 0 1 N N N -18.468 20.626 -5.524 1.238 -3.111 -1.448 H13 74Z 33 74Z H14 H14 H 0 1 N N N -21.108 15.107 -3.550 -5.931 -1.552 1.345 H14 74Z 34 74Z H15 H15 H 0 1 N N N -20.514 14.033 -1.238 -5.785 -1.714 -1.266 H15 74Z 35 # 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 74Z S8 C7 SING Y N 1 74Z S8 C9 SING Y N 2 74Z N6 C7 DOUB Y N 3 74Z N6 C5 SING Y N 4 74Z C7 C15 SING Y N 5 74Z C5 N4 DOUB Y N 6 74Z C9 C10 SING N N 7 74Z C9 C14 DOUB Y N 8 74Z C10 C11 SING N N 9 74Z C15 C14 SING Y N 10 74Z C15 C3 DOUB Y N 11 74Z N4 C3 SING Y N 12 74Z C14 C13 SING N N 13 74Z C12 C11 SING N N 14 74Z C12 C13 SING N N 15 74Z C3 N2 SING N N 16 74Z C17 C18 SING Y N 17 74Z C17 C16 DOUB Y N 18 74Z N2 C1 SING N N 19 74Z C18 C19 DOUB Y N 20 74Z C1 C16 SING N N 21 74Z C16 O20 SING Y N 22 74Z C19 O20 SING Y N 23 74Z C5 H1 SING N N 24 74Z C10 H2 SING N N 25 74Z C10 H3 SING N N 26 74Z C13 H4 SING N N 27 74Z C13 H5 SING N N 28 74Z C17 H6 SING N N 29 74Z C1 H7 SING N N 30 74Z C1 H8 SING N N 31 74Z N2 H9 SING N N 32 74Z C11 H10 SING N N 33 74Z C11 H11 SING N N 34 74Z C12 H12 SING N N 35 74Z C12 H13 SING N N 36 74Z C18 H14 SING N N 37 74Z C19 H15 SING N N 38 # 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 74Z SMILES ACDLabs 12.01 "c1nc(c2c(n1)sc3CCCCc23)NCc4ccco4" 74Z InChI InChI 1.03 "InChI=1S/C15H15N3OS/c1-2-6-12-11(5-1)13-14(17-9-18-15(13)20-12)16-8-10-4-3-7-19-10/h3-4,7,9H,1-2,5-6,8H2,(H,16,17,18)" 74Z InChIKey InChI 1.03 OZBAWCPXMIEVSW-UHFFFAOYSA-N 74Z SMILES_CANONICAL CACTVS 3.385 "C1CCc2c(C1)sc3ncnc(NCc4occc4)c23" 74Z SMILES CACTVS 3.385 "C1CCc2c(C1)sc3ncnc(NCc4occc4)c23" 74Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(oc1)CNc2c3c4c(sc3ncn2)CCCC4" 74Z SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(oc1)CNc2c3c4c(sc3ncn2)CCCC4" # 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 74Z "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(furan-2-yl)methyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine" 74Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-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 74Z "Create component" 2016-08-24 RCSB 74Z "Initial release" 2016-11-02 RCSB #