data_NI0 # _chem_comp.id NI0 _chem_comp.name "5,6-diethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H32 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-25 _chem_comp.pdbx_modified_date 2013-06-21 _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 448.579 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NI0 _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 4G2W _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 NI0 CAQ CAQ C 0 1 N N N 25.274 -20.447 22.710 -4.758 0.933 -0.678 CAQ NI0 1 NI0 CAO CAO C 0 1 N N N 23.973 -21.160 22.498 -6.146 0.353 -0.974 CAO NI0 2 NI0 NBC NBC N 0 1 N N N 23.909 -21.846 21.237 -6.000 -0.879 -1.761 NBC NI0 3 NI0 CAD CAD C 0 1 N N N 23.416 -23.215 21.258 -7.308 -1.373 -2.212 CAD NI0 4 NI0 CAP CAP C 0 1 N N N 25.044 -21.552 20.415 -5.280 -1.912 -1.005 CAP NI0 5 NI0 CAR CAR C 0 1 N N N 26.335 -21.874 21.104 -3.857 -1.425 -0.710 CAR NI0 6 NI0 NBD NBD N 0 1 N N N 26.437 -21.225 22.379 -3.937 -0.111 -0.046 NBD NI0 7 NI0 SBE SBE S 0 1 N N N 27.919 -20.676 22.791 -3.127 0.177 1.370 SBE NI0 8 NI0 OAF OAF O 0 1 N N N 28.071 -20.579 24.257 -3.809 1.245 2.012 OAF NI0 9 NI0 OAG OAG O 0 1 N N N 28.918 -21.598 22.202 -2.920 -1.091 1.978 OAG NI0 10 NI0 CAV CAV C 0 1 Y N N 28.058 -19.029 22.134 -1.532 0.790 0.943 CAV NI0 11 NI0 CAJ CAJ C 0 1 Y N N 28.369 -18.875 20.770 -0.486 -0.089 0.755 CAJ NI0 12 NI0 CAH CAH C 0 1 Y N N 27.843 -17.922 22.958 -1.335 2.152 0.792 CAH NI0 13 NI0 CAI CAI C 0 1 Y N N 27.949 -16.622 22.410 -0.088 2.645 0.457 CAI NI0 14 NI0 CAX CAX C 0 1 Y N N 28.258 -16.458 21.043 0.975 1.777 0.269 CAX NI0 15 NI0 OAU OAU O 0 1 N N N 28.380 -15.176 20.482 2.200 2.260 -0.060 OAU NI0 16 NI0 CAN CAN C 0 1 N N N 27.536 -14.110 20.861 2.323 3.677 -0.197 CAN NI0 17 NI0 CAK CAK C 0 1 N N N 27.867 -12.742 20.290 3.765 4.030 -0.568 CAK NI0 18 NI0 CAA CAA C 0 1 N N N 29.063 -12.644 19.319 3.897 5.547 -0.714 CAA NI0 19 NI0 CAY CAY C 0 1 Y N N 28.462 -17.593 20.233 0.779 0.396 0.416 CAY NI0 20 NI0 CAZ CAZ C 0 1 N N N 28.833 -17.490 18.756 1.901 -0.538 0.213 CAZ NI0 21 NI0 NAS NAS N 0 1 N N N 28.190 -18.276 17.870 3.089 -0.065 -0.107 NAS NI0 22 NI0 NAT NAT N 0 1 N N N 29.825 -16.658 18.371 1.694 -1.878 0.365 NAT NI0 23 NI0 CBB CBB C 0 1 N N N 30.179 -16.570 17.049 2.718 -2.739 0.181 CBB NI0 24 NI0 OAE OAE O 0 1 N N N 31.187 -15.695 16.687 2.552 -3.940 0.312 OAE NI0 25 NI0 CBA CBA C 0 1 N N N 29.513 -17.370 16.087 3.982 -2.222 -0.166 CBA NI0 26 NI0 CAM CAM C 0 1 N N N 29.906 -17.293 14.596 5.154 -3.145 -0.381 CAM NI0 27 NI0 CAC CAC C 0 1 N N N 31.095 -18.115 14.186 5.812 -3.457 0.965 CAC NI0 28 NI0 CAW CAW C 0 1 N N N 28.490 -18.253 16.554 4.129 -0.873 -0.298 CAW NI0 29 NI0 CAL CAL C 0 1 N N N 27.683 -19.159 15.643 5.471 -0.296 -0.669 CAL NI0 30 NI0 CAB CAB C 0 1 N N N 26.356 -18.503 15.281 5.535 -0.084 -2.183 CAB NI0 31 NI0 H1 H1 H 0 1 N N N 25.341 -20.161 23.770 -4.290 1.255 -1.608 H1 NI0 32 NI0 H2 H2 H 0 1 N N N 25.276 -19.542 22.085 -4.853 1.783 -0.002 H2 NI0 33 NI0 H3 H3 H 0 1 N N N 23.158 -20.422 22.538 -6.654 0.128 -0.036 H3 NI0 34 NI0 H4 H4 H 0 1 N N N 23.841 -21.896 23.305 -6.730 1.079 -1.539 H4 NI0 35 NI0 H6 H6 H 0 1 N N N 22.547 -23.282 21.930 -7.788 -0.616 -2.833 H6 NI0 36 NI0 H7 H7 H 0 1 N N N 23.118 -23.513 20.242 -7.172 -2.285 -2.792 H7 NI0 37 NI0 H8 H8 H 0 1 N N N 24.211 -23.885 21.618 -7.936 -1.583 -1.346 H8 NI0 38 NI0 H9 H9 H 0 1 N N N 25.033 -20.481 20.164 -5.800 -2.106 -0.067 H9 NI0 39 NI0 H10 H10 H 0 1 N N N 24.977 -22.146 19.491 -5.236 -2.829 -1.593 H10 NI0 40 NI0 H11 H11 H 0 1 N N N 26.397 -22.962 21.253 -3.356 -2.136 -0.053 H11 NI0 41 NI0 H12 H12 H 0 1 N N N 27.170 -21.543 20.469 -3.302 -1.330 -1.643 H12 NI0 42 NI0 H13 H13 H 0 1 N N N 28.534 -19.741 20.146 -0.646 -1.151 0.870 H13 NI0 43 NI0 H14 H14 H 0 1 N N N 27.599 -18.057 24.001 -2.160 2.834 0.937 H14 NI0 44 NI0 H15 H15 H 0 1 N N N 27.794 -15.756 23.037 0.057 3.709 0.340 H15 NI0 45 NI0 H16 H16 H 0 1 N N N 27.571 -14.031 21.958 1.651 4.026 -0.980 H16 NI0 46 NI0 H17 H17 H 0 1 N N N 28.076 -12.073 21.138 4.437 3.681 0.216 H17 NI0 47 NI0 H18 H18 H 0 1 N N N 29.183 -11.602 18.989 4.924 5.799 -0.978 H18 NI0 48 NI0 H19 H19 H 0 1 N N N 29.979 -12.974 19.831 3.224 5.896 -1.498 H19 NI0 49 NI0 H20 H20 H 0 1 N N N 28.879 -13.287 18.445 3.636 6.027 0.229 H20 NI0 50 NI0 H21 H21 H 0 1 N N N 30.303 -16.104 19.053 0.816 -2.211 0.605 H21 NI0 51 NI0 H22 H22 H 0 1 N N N 30.126 -16.241 14.360 4.807 -4.072 -0.839 H22 NI0 52 NI0 H23 H23 H 0 1 N N N 29.043 -17.630 14.003 5.879 -2.665 -1.038 H23 NI0 53 NI0 H24 H24 H 0 1 N N N 31.280 -17.982 13.110 5.086 -3.937 1.621 H24 NI0 54 NI0 H25 H25 H 0 1 N N N 31.979 -17.788 14.753 6.659 -4.124 0.809 H25 NI0 55 NI0 H26 H26 H 0 1 N N N 30.897 -19.176 14.396 6.158 -2.530 1.423 H26 NI0 56 NI0 H27 H27 H 0 1 N N N 27.488 -20.111 16.159 5.608 0.660 -0.162 H27 NI0 57 NI0 H28 H28 H 0 1 N N N 28.255 -19.351 14.723 6.259 -0.984 -0.365 H28 NI0 58 NI0 H29 H29 H 0 1 N N N 25.784 -19.172 14.621 5.398 -1.039 -2.689 H29 NI0 59 NI0 H30 H30 H 0 1 N N N 25.779 -18.312 16.198 4.747 0.605 -2.487 H30 NI0 60 NI0 H31 H31 H 0 1 N N N 26.547 -17.552 14.763 6.506 0.333 -2.451 H31 NI0 61 NI0 H5 H5 H 0 1 N N N 26.514 -14.365 20.544 2.062 4.157 0.746 H5 NI0 62 NI0 H32 H32 H 0 1 N N N 26.976 -12.385 19.752 4.025 3.550 -1.511 H32 NI0 63 # 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 NI0 CAC CAM SING N N 1 NI0 CAM CBA SING N N 2 NI0 CAB CAL SING N N 3 NI0 CAL CAW SING N N 4 NI0 CBA CAW DOUB N N 5 NI0 CBA CBB SING N N 6 NI0 CAW NAS SING N N 7 NI0 OAE CBB DOUB N N 8 NI0 CBB NAT SING N N 9 NI0 NAS CAZ DOUB N N 10 NI0 NAT CAZ SING N N 11 NI0 CAZ CAY SING N N 12 NI0 CAA CAK SING N N 13 NI0 CAY CAJ DOUB Y N 14 NI0 CAY CAX SING Y N 15 NI0 CAK CAN SING N N 16 NI0 CAP CAR SING N N 17 NI0 CAP NBC SING N N 18 NI0 OAU CAN SING N N 19 NI0 OAU CAX SING N N 20 NI0 CAJ CAV SING Y N 21 NI0 CAX CAI DOUB Y N 22 NI0 CAR NBD SING N N 23 NI0 NBC CAD SING N N 24 NI0 NBC CAO SING N N 25 NI0 CAV SBE SING N N 26 NI0 CAV CAH DOUB Y N 27 NI0 OAG SBE DOUB N N 28 NI0 NBD CAQ SING N N 29 NI0 NBD SBE SING N N 30 NI0 CAI CAH SING Y N 31 NI0 CAO CAQ SING N N 32 NI0 SBE OAF DOUB N N 33 NI0 CAQ H1 SING N N 34 NI0 CAQ H2 SING N N 35 NI0 CAO H3 SING N N 36 NI0 CAO H4 SING N N 37 NI0 CAD H6 SING N N 38 NI0 CAD H7 SING N N 39 NI0 CAD H8 SING N N 40 NI0 CAP H9 SING N N 41 NI0 CAP H10 SING N N 42 NI0 CAR H11 SING N N 43 NI0 CAR H12 SING N N 44 NI0 CAJ H13 SING N N 45 NI0 CAH H14 SING N N 46 NI0 CAI H15 SING N N 47 NI0 CAN H16 SING N N 48 NI0 CAK H17 SING N N 49 NI0 CAA H18 SING N N 50 NI0 CAA H19 SING N N 51 NI0 CAA H20 SING N N 52 NI0 NAT H21 SING N N 53 NI0 CAM H22 SING N N 54 NI0 CAM H23 SING N N 55 NI0 CAC H24 SING N N 56 NI0 CAC H25 SING N N 57 NI0 CAC H26 SING N N 58 NI0 CAL H27 SING N N 59 NI0 CAL H28 SING N N 60 NI0 CAB H29 SING N N 61 NI0 CAB H30 SING N N 62 NI0 CAB H31 SING N N 63 NI0 CAN H5 SING N N 64 NI0 CAK H32 SING N N 65 # 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 NI0 SMILES ACDLabs 12.01 "O=S(=O)(c2cc(C1=NC(=C(C(=O)N1)CC)CC)c(OCCC)cc2)N3CCN(C)CC3" NI0 InChI InChI 1.03 "InChI=1S/C22H32N4O4S/c1-5-14-30-20-9-8-16(31(28,29)26-12-10-25(4)11-13-26)15-18(20)21-23-19(7-3)17(6-2)22(27)24-21/h8-9,15H,5-7,10-14H2,1-4H3,(H,23,24,27)" NI0 InChIKey InChI 1.03 FJJLJIBQQGUEHI-UHFFFAOYSA-N NI0 SMILES_CANONICAL CACTVS 3.370 "CCCOc1ccc(cc1C2=NC(=C(CC)C(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3" NI0 SMILES CACTVS 3.370 "CCCOc1ccc(cc1C2=NC(=C(CC)C(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3" NI0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)CC)CC)S(=O)(=O)N3CCN(CC3)C" NI0 SMILES "OpenEye OEToolkits" 1.7.6 "CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)CC)CC)S(=O)(=O)N3CCN(CC3)C" # 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 NI0 "SYSTEMATIC NAME" ACDLabs 12.01 "5,6-diethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one" NI0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4,5-diethyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxy-phenyl]-1H-pyrimidin-6-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 NI0 "Create component" 2012-07-25 PDBJ NI0 "Modify name" 2012-07-26 PDBJ NI0 "Other modification" 2012-07-26 PDBJ NI0 "Initial release" 2013-06-26 RCSB #