data_4V1 # _chem_comp.id 4V1 _chem_comp.name "2-(4-hydroxy-3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 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 2015-06-04 _chem_comp.pdbx_modified_date 2016-06-17 _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 341.427 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4V1 _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 4ZW1 _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 4V1 N1 N1 N 0 1 N N N 17.806 11.314 -20.973 0.382 -0.857 -0.015 N1 4V1 1 4V1 N3 N2 N 0 1 N N N 16.956 11.054 -18.773 0.581 1.472 0.013 N3 4V1 2 4V1 C4 C1 C 0 1 N N N 17.645 9.889 -18.601 -0.758 1.627 0.008 C4 4V1 3 4V1 C5 C2 C 0 1 Y N N 18.435 9.420 -19.623 -1.586 0.461 -0.011 C5 4V1 4 4V1 C6 C3 C 0 1 Y N N 18.493 10.154 -20.784 -0.964 -0.783 -0.021 C6 4V1 5 4V1 CAA C4 C 0 1 N N N 16.567 16.593 -20.186 5.176 -2.694 -0.010 CAA 4V1 6 4V1 CAB C5 C 0 1 Y N N 16.040 15.313 -19.923 4.550 -1.324 0.002 CAB 4V1 7 4V1 CAC C6 C 0 1 Y N N 16.832 14.181 -20.104 3.178 -1.195 -0.004 CAC 4V1 8 4V1 CAW C7 C 0 1 Y N N 14.725 15.103 -19.519 5.356 -0.193 0.024 CAW 4V1 9 4V1 OAX O1 O 0 1 N N N 13.915 16.141 -19.317 6.707 -0.324 0.034 OAX 4V1 10 4V1 CAU C8 C 0 1 Y N N 14.179 13.873 -19.286 4.783 1.073 0.035 CAU 4V1 11 4V1 CAV C9 C 0 1 N N N 12.892 13.734 -18.849 5.663 2.297 0.058 CAV 4V1 12 4V1 CAT C10 C 0 1 Y N N 14.964 12.767 -19.447 3.413 1.212 0.024 CAT 4V1 13 4V1 CAD C11 C 0 1 Y N N 16.272 12.915 -19.900 2.598 0.076 0.007 CAD 4V1 14 4V1 C2 C12 C 0 1 N N N 17.026 11.761 -19.973 1.129 0.219 0.001 C2 4V1 15 4V1 SAH S1 S 0 1 Y N N 19.520 9.373 -21.818 -2.180 -2.051 -0.042 SAH 4V1 16 4V1 CAI C13 C 0 1 Y N N 19.881 8.135 -20.854 -3.496 -0.892 -0.038 CAI 4V1 17 4V1 CAJ C14 C 0 1 N N N 20.705 7.060 -21.107 -4.972 -1.249 -0.051 CAJ 4V1 18 4V1 NAK N3 N 0 1 N N N 20.084 5.834 -20.564 -5.745 -0.065 0.352 NAK 4V1 19 4V1 CAL C15 C 0 1 N N N 18.644 5.556 -20.665 -7.188 -0.319 0.249 CAL 4V1 20 4V1 CAM C16 C 0 1 N N N 20.204 6.128 -19.114 -5.358 1.109 -0.444 CAM 4V1 21 4V1 CAN C17 C 0 1 N N N 19.393 7.347 -18.681 -3.963 1.573 -0.016 CAN 4V1 22 4V1 CAO C18 C 0 1 Y N N 19.218 8.302 -19.686 -3.037 0.363 -0.022 CAO 4V1 23 4V1 O4 O2 O 0 1 N N N 17.456 9.382 -17.481 -1.254 2.740 0.019 O4 4V1 24 4V1 H1 H1 H 0 1 N N N 16.392 11.407 -18.027 1.157 2.252 0.025 H1 4V1 25 4V1 H2 H2 H 0 1 N N N 16.396 16.851 -21.242 5.318 -3.038 1.015 H2 4V1 26 4V1 H3 H3 H 0 1 N N N 16.069 17.334 -19.543 4.523 -3.388 -0.539 H3 4V1 27 4V1 H4 H4 H 0 1 N N N 17.647 16.594 -19.979 6.142 -2.648 -0.514 H4 4V1 28 4V1 H5 H5 H 0 1 N N N 17.866 14.280 -20.398 2.552 -2.075 -0.017 H5 4V1 29 4V1 H6 H6 H 0 1 N N N 13.060 15.828 -19.047 7.107 -0.351 -0.846 H6 4V1 30 4V1 H7 H7 H 0 1 N N N 12.220 13.632 -19.714 5.884 2.605 -0.964 H7 4V1 31 4V1 H8 H8 H 0 1 N N N 12.814 12.837 -18.217 5.148 3.105 0.578 H8 4V1 32 4V1 H9 H9 H 0 1 N N N 12.606 14.621 -18.264 6.593 2.066 0.577 H9 4V1 33 4V1 H10 H10 H 0 1 N N N 14.573 11.785 -19.225 2.968 2.196 0.033 H10 4V1 34 4V1 H11 H11 H 0 1 N N N 20.846 6.952 -22.193 -5.266 -1.554 -1.055 H11 4V1 35 4V1 H12 H12 H 0 1 N N N 21.681 7.223 -20.625 -5.157 -2.063 0.650 H12 4V1 36 4V1 H14 H14 H 0 1 N N N 18.423 4.589 -20.190 -7.446 -1.194 0.845 H14 4V1 37 4V1 H15 H15 H 0 1 N N N 18.080 6.352 -20.156 -7.736 0.548 0.618 H15 4V1 38 4V1 H16 H16 H 0 1 N N N 18.351 5.520 -21.725 -7.452 -0.499 -0.793 H16 4V1 39 4V1 H17 H17 H 0 1 N N N 19.850 5.253 -18.549 -5.345 0.844 -1.501 H17 4V1 40 4V1 H18 H18 H 0 1 N N N 21.263 6.311 -18.880 -6.076 1.913 -0.279 H18 4V1 41 4V1 H19 H19 H 0 1 N N N 19.912 7.825 -17.837 -3.594 2.322 -0.716 H19 4V1 42 4V1 H20 H20 H 0 1 N N N 18.400 7.003 -18.354 -4.008 1.997 0.987 H20 4V1 43 # 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 4V1 SAH CAI SING Y N 1 4V1 SAH C6 SING Y N 2 4V1 CAJ CAI SING N N 3 4V1 CAJ NAK SING N N 4 4V1 N1 C6 SING N N 5 4V1 N1 C2 DOUB N N 6 4V1 CAI CAO DOUB Y N 7 4V1 C6 C5 DOUB Y N 8 4V1 CAL NAK SING N N 9 4V1 NAK CAM SING N N 10 4V1 CAA CAB SING N N 11 4V1 CAC CAB DOUB Y N 12 4V1 CAC CAD SING Y N 13 4V1 C2 CAD SING N N 14 4V1 C2 N3 SING N N 15 4V1 CAB CAW SING Y N 16 4V1 CAD CAT DOUB Y N 17 4V1 CAO C5 SING Y N 18 4V1 CAO CAN SING N N 19 4V1 C5 C4 SING N N 20 4V1 CAW OAX SING N N 21 4V1 CAW CAU DOUB Y N 22 4V1 CAT CAU SING Y N 23 4V1 CAU CAV SING N N 24 4V1 CAM CAN SING N N 25 4V1 N3 C4 SING N N 26 4V1 C4 O4 DOUB N N 27 4V1 N3 H1 SING N N 28 4V1 CAA H2 SING N N 29 4V1 CAA H3 SING N N 30 4V1 CAA H4 SING N N 31 4V1 CAC H5 SING N N 32 4V1 OAX H6 SING N N 33 4V1 CAV H7 SING N N 34 4V1 CAV H8 SING N N 35 4V1 CAV H9 SING N N 36 4V1 CAT H10 SING N N 37 4V1 CAJ H11 SING N N 38 4V1 CAJ H12 SING N N 39 4V1 CAL H14 SING N N 40 4V1 CAL H15 SING N N 41 4V1 CAL H16 SING N N 42 4V1 CAM H17 SING N N 43 4V1 CAM H18 SING N N 44 4V1 CAN H19 SING N N 45 4V1 CAN H20 SING N N 46 # 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 4V1 SMILES ACDLabs 12.01 "N=1c3c(C(NC=1c2cc(C)c(O)c(C)c2)=O)c4c(s3)CN(CC4)C" 4V1 InChI InChI 1.03 "InChI=1S/C18H19N3O2S/c1-9-6-11(7-10(2)15(9)22)16-19-17(23)14-12-4-5-21(3)8-13(12)24-18(14)20-16/h6-7,22H,4-5,8H2,1-3H3,(H,19,20,23)" 4V1 InChIKey InChI 1.03 PXJZRFLBUBYEPV-UHFFFAOYSA-N 4V1 SMILES_CANONICAL CACTVS 3.385 "CN1CCc2c(C1)sc3N=C(NC(=O)c23)c4cc(C)c(O)c(C)c4" 4V1 SMILES CACTVS 3.385 "CN1CCc2c(C1)sc3N=C(NC(=O)c23)c4cc(C)c(O)c(C)c4" 4V1 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(cc(c1O)C)C2=Nc3c(c4c(s3)CN(CC4)C)C(=O)N2" 4V1 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(cc(c1O)C)C2=Nc3c(c4c(s3)CN(CC4)C)C(=O)N2" # 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 4V1 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4-hydroxy-3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one" 4V1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(3,5-dimethyl-4-oxidanyl-phenyl)-7-methyl-3,5,6,8-tetrahydropyrido[2,3]thieno[2,4-b]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 4V1 "Create component" 2015-06-04 RCSB 4V1 "Initial release" 2016-06-22 RCSB #