data_32V # _chem_comp.id 32V _chem_comp.name "2-(cyclopentylamino)-3-ethyl-7-ethynylthieno[3,2-d]pyrimidin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H17 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 2014-05-30 _chem_comp.pdbx_modified_date 2014-11-28 _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 287.380 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 32V _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 4PM0 _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 32V C1 C1 C 0 1 Y N N -44.547 27.174 0.448 -2.116 0.544 0.043 C1 32V 1 32V C2 C2 C 0 1 N N N -44.970 24.602 1.297 0.586 0.518 0.299 C2 32V 2 32V N1 N1 N 0 1 N N N -43.786 24.899 0.562 -0.060 1.719 0.273 N1 32V 3 32V N2 N2 N 0 1 N N N -45.951 25.561 1.585 -0.060 -0.615 0.205 N2 32V 4 32V C3 C3 C 0 1 Y N N -45.726 26.863 1.121 -1.412 -0.653 0.075 C3 32V 5 32V C4 C4 C 0 1 N N N -43.559 26.187 0.172 -1.402 1.761 0.147 C4 32V 6 32V S1 S1 S 0 1 Y N N -44.555 28.864 -0.022 -3.835 0.223 -0.122 S1 32V 7 32V C5 C5 C 0 1 Y N N -46.557 27.945 1.319 -2.307 -1.792 -0.043 C5 32V 8 32V C6 C6 C 0 1 Y N N -46.046 29.117 0.752 -3.602 -1.462 -0.147 C6 32V 9 32V N3 N3 N 0 1 N N N -45.173 23.248 1.723 1.954 0.498 0.428 N3 32V 10 32V C7 C7 C 0 1 N N N -47.860 27.854 2.080 -1.847 -3.148 -0.040 C7 32V 11 32V C8 C8 C 0 1 N N N -48.955 27.832 2.695 -1.470 -4.260 -0.037 C8 32V 12 32V O1 O1 O 0 1 N N N -42.416 26.441 -0.512 -1.990 2.829 0.122 O1 32V 13 32V C9 C9 C 0 1 N N N -42.806 23.830 0.310 0.704 2.964 0.383 C9 32V 14 32V C10 C10 C 0 1 N N N -46.469 22.927 2.350 2.668 -0.781 0.458 C10 32V 15 32V C11 C11 C 0 1 N N N -47.453 22.479 1.313 3.015 -1.226 -0.978 C11 32V 16 32V C12 C12 C 0 1 N N N -46.340 21.780 3.309 4.005 -0.621 1.203 C12 32V 17 32V C13 C13 C 0 1 N N N -41.932 23.690 1.521 1.107 3.440 -1.014 C13 32V 18 32V C14 C14 C 0 1 N N N -47.702 21.133 3.277 5.117 -0.974 0.194 C14 32V 19 32V C15 C15 C 0 1 N N N -48.479 21.781 2.180 4.466 -0.729 -1.190 C15 32V 20 32V H1 H1 H 0 1 N N N -46.543 30.075 0.801 -4.403 -2.181 -0.239 H1 32V 21 32V H2 H2 H 0 1 N N N -44.466 22.551 1.600 2.447 1.330 0.499 H2 32V 22 32V H3 H3 H 0 1 N N N -49.879 27.813 3.214 -1.132 -5.254 -0.034 H3 32V 23 32V H4 H4 H 0 1 N N N -43.331 22.882 0.120 0.090 3.726 0.863 H4 32V 24 32V H5 H5 H 0 1 N N N -42.190 24.090 -0.564 1.599 2.789 0.980 H5 32V 25 32V H6 H6 H 0 1 N N N -46.861 23.809 2.878 2.056 -1.539 0.947 H6 32V 26 32V H7 H7 H 0 1 N N N -46.994 21.787 0.592 2.967 -2.312 -1.063 H7 32V 27 32V H8 H8 H 0 1 N N N -47.891 23.333 0.775 2.342 -0.757 -1.696 H8 32V 28 32V H9 H9 H 0 1 N N N -45.563 21.076 2.976 4.122 0.408 1.542 H9 32V 29 32V H10 H10 H 0 1 N N N -46.100 22.139 4.321 4.042 -1.301 2.054 H10 32V 30 32V H11 H11 H 0 1 N N N -41.192 22.894 1.350 1.721 2.678 -1.495 H11 32V 31 32V H12 H12 H 0 1 N N N -41.411 24.640 1.709 0.212 3.614 -1.611 H12 32V 32 32V H13 H13 H 0 1 N N N -42.552 23.433 2.393 1.676 4.366 -0.933 H13 32V 33 32V H14 H14 H 0 1 N N N -48.213 21.284 4.239 5.979 -0.321 0.331 H14 32V 34 32V H15 H15 H 0 1 N N N -47.602 20.055 3.081 5.411 -2.019 0.300 H15 32V 35 32V H16 H16 H 0 1 N N N -49.192 22.509 2.593 4.966 -1.315 -1.962 H16 32V 36 32V H17 H17 H 0 1 N N N -49.024 21.024 1.597 4.478 0.332 -1.440 H17 32V 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 32V O1 C4 DOUB N N 1 32V S1 C1 SING Y N 2 32V S1 C6 SING Y N 3 32V C4 C1 SING N N 4 32V C4 N1 SING N N 5 32V C9 N1 SING N N 6 32V C9 C13 SING N N 7 32V C1 C3 DOUB Y N 8 32V N1 C2 SING N N 9 32V C6 C5 DOUB Y N 10 32V C3 C5 SING Y N 11 32V C3 N2 SING N N 12 32V C2 N2 DOUB N N 13 32V C2 N3 SING N N 14 32V C11 C15 SING N N 15 32V C11 C10 SING N N 16 32V C5 C7 SING N N 17 32V N3 C10 SING N N 18 32V C7 C8 TRIP N N 19 32V C15 C14 SING N N 20 32V C10 C12 SING N N 21 32V C14 C12 SING N N 22 32V C6 H1 SING N N 23 32V N3 H2 SING N N 24 32V C8 H3 SING N N 25 32V C9 H4 SING N N 26 32V C9 H5 SING N N 27 32V C10 H6 SING N N 28 32V C11 H7 SING N N 29 32V C11 H8 SING N N 30 32V C12 H9 SING N N 31 32V C12 H10 SING N N 32 32V C13 H11 SING N N 33 32V C13 H12 SING N N 34 32V C13 H13 SING N N 35 32V C14 H14 SING N N 36 32V C14 H15 SING N N 37 32V C15 H16 SING N N 38 32V C15 H17 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 32V SMILES ACDLabs 12.01 "O=C1c3scc(C#C)c3N=C(N1CC)NC2CCCC2" 32V InChI InChI 1.03 "InChI=1S/C15H17N3OS/c1-3-10-9-20-13-12(10)17-15(18(4-2)14(13)19)16-11-7-5-6-8-11/h1,9,11H,4-8H2,2H3,(H,16,17)" 32V InChIKey InChI 1.03 OANQHUSHGBNVCN-UHFFFAOYSA-N 32V SMILES_CANONICAL CACTVS 3.385 "CCN1C(=O)c2scc(C#C)c2N=C1NC3CCCC3" 32V SMILES CACTVS 3.385 "CCN1C(=O)c2scc(C#C)c2N=C1NC3CCCC3" 32V SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN1C(=O)c2c(c(cs2)C#C)N=C1NC3CCCC3" 32V SMILES "OpenEye OEToolkits" 1.9.2 "CCN1C(=O)c2c(c(cs2)C#C)N=C1NC3CCCC3" # 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 32V "SYSTEMATIC NAME" ACDLabs 12.01 "2-(cyclopentylamino)-3-ethyl-7-ethynylthieno[3,2-d]pyrimidin-4(3H)-one" 32V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(cyclopentylamino)-3-ethyl-7-ethynyl-thieno[3,2-d]pyrimidin-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 32V "Create component" 2014-05-30 RCSB 32V "Modify descriptor" 2014-09-05 RCSB 32V "Initial release" 2014-12-03 RCSB #