data_HNR # _chem_comp.id HNR _chem_comp.name "N-(6-AMINO-1-BUTYL-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)-N-METHYL-BENZENESULFONAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H20 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 2012-04-26 _chem_comp.pdbx_modified_date 2014-09-05 _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 352.409 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HNR _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 4ARW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 HNR CAW CAW C 0 1 N N N 22.006 -43.460 9.689 6.769 1.171 1.896 CAW HNR 1 HNR CAX CAX C 0 1 N N N 21.687 -42.111 9.011 6.128 0.888 0.535 CAX HNR 2 HNR CAV CAV C 0 1 N N N 22.665 -41.833 7.864 4.702 0.373 0.740 CAV HNR 3 HNR CAU CAU C 0 1 N N N 22.146 -40.788 6.852 4.062 0.090 -0.621 CAU HNR 4 HNR NAQ NAQ N 0 1 N N N 22.779 -39.490 7.155 2.697 -0.403 -0.425 NAQ HNR 5 HNR CAR CAR C 0 1 N N N 24.031 -39.177 6.604 1.648 0.487 -0.373 CAR HNR 6 HNR NAS NAS N 0 1 N N N 24.635 -40.051 5.796 1.877 1.838 -0.504 NAS HNR 7 HNR CAP CAP C 0 1 N N N 22.132 -38.588 8.017 2.474 -1.725 -0.302 CAP HNR 8 HNR OAO OAO O 0 1 N N N 21.031 -38.821 8.510 3.412 -2.497 -0.356 OAO HNR 9 HNR NAG NAG N 0 1 N N N 22.729 -37.386 8.309 1.231 -2.205 -0.121 NAG HNR 10 HNR CAH CAH C 0 1 N N N 23.963 -37.063 7.767 0.175 -1.370 -0.059 CAH HNR 11 HNR OAA OAA O 0 1 N N N 24.426 -35.970 8.070 -0.949 -1.813 0.105 OAA HNR 12 HNR CAI CAI C 0 1 N N N 24.630 -37.950 6.917 0.377 0.016 -0.190 CAI HNR 13 HNR NAJ NAJ N 0 1 N N N 25.810 -37.606 6.403 -0.718 0.909 -0.133 NAJ HNR 14 HNR CAB CAB C 0 1 N N N 25.825 -36.586 5.338 -0.660 2.086 0.739 CAB HNR 15 HNR SAK SAK S 0 1 N N N 27.244 -38.182 7.025 -2.067 0.626 -1.051 SAK HNR 16 HNR OAT OAT O 0 1 N N N 27.164 -39.590 7.225 -2.436 1.875 -1.618 OAT HNR 17 HNR OAC OAC O 0 1 N N N 28.366 -37.854 6.103 -1.786 -0.529 -1.830 OAC HNR 18 HNR CAL CAL C 0 1 Y N N 27.497 -37.450 8.577 -3.365 0.177 0.053 CAL HNR 19 HNR CAM CAM C 0 1 Y N N 26.757 -37.914 9.655 -4.185 1.153 0.588 CAM HNR 20 HNR CAN CAN C 0 1 Y N N 26.932 -37.367 10.920 -5.203 0.802 1.454 CAN HNR 21 HNR CAF CAF C 0 1 Y N N 27.850 -36.334 11.095 -5.402 -0.526 1.786 CAF HNR 22 HNR CAE CAE C 0 1 Y N N 28.587 -35.861 10.006 -4.582 -1.502 1.250 CAE HNR 23 HNR CAD CAD C 0 1 Y N N 28.419 -36.419 8.741 -3.566 -1.151 0.381 CAD HNR 24 HNR HAW1 HAW1 H 0 0 N N N 21.293 -43.637 10.507 6.183 1.923 2.424 HAW1 HNR 25 HNR HAW2 HAW2 H 0 0 N N N 21.925 -44.270 8.949 6.795 0.252 2.483 HAW2 HNR 26 HNR HAW3 HAW3 H 0 0 N N N 23.029 -43.434 10.093 7.785 1.538 1.750 HAW3 HNR 27 HNR HAX1 HAX1 H 0 0 N N N 20.662 -42.141 8.612 6.102 1.806 -0.051 HAX1 HNR 28 HNR HAX2 HAX2 H 0 0 N N N 21.766 -41.305 9.756 6.714 0.136 0.007 HAX2 HNR 29 HNR HAV1 HAV1 H 0 0 N N N 23.609 -41.464 8.293 4.729 -0.545 1.327 HAV1 HNR 30 HNR HAV2 HAV2 H 0 0 N N N 22.850 -42.775 7.328 4.116 1.125 1.268 HAV2 HNR 31 HNR HAU1 HAU1 H 0 0 N N N 22.408 -41.099 5.830 4.036 1.008 -1.207 HAU1 HNR 32 HNR HAU2 HAU2 H 0 0 N N N 21.053 -40.698 6.939 4.648 -0.662 -1.149 HAU2 HNR 33 HNR HAS1 HAS1 H 0 0 N N N 25.511 -39.676 5.493 2.775 2.164 -0.672 HAS1 HNR 34 HNR HAS2 HAS2 H 0 0 N N N 24.792 -40.907 6.289 1.140 2.464 -0.429 HAS2 HNR 35 HNR HAG HAG H 0 1 N N N 22.270 -36.739 8.917 1.093 -3.161 -0.035 HAG HNR 36 HNR HAB1 HAB1 H 0 0 N N N 26.861 -36.407 5.015 -0.850 2.983 0.150 HAB1 HNR 37 HNR HAB2 HAB2 H 0 0 N N N 25.231 -36.940 4.483 -1.414 1.997 1.521 HAB2 HNR 38 HNR HAB3 HAB3 H 0 0 N N N 25.394 -35.649 5.721 0.329 2.152 1.193 HAB3 HNR 39 HNR HAM HAM H 0 1 N N N 26.039 -38.707 9.509 -4.030 2.190 0.329 HAM HNR 40 HNR HAD HAD H 0 1 N N N 28.994 -36.058 7.901 -2.928 -1.913 -0.040 HAD HNR 41 HNR HAN HAN H 0 1 N N N 26.362 -37.739 11.759 -5.844 1.564 1.872 HAN HNR 42 HNR HAF HAF H 0 1 N N N 27.992 -35.898 12.073 -6.197 -0.800 2.463 HAF HNR 43 HNR HAE HAE H 0 1 N N N 29.293 -35.056 10.147 -4.736 -2.539 1.510 HAE HNR 44 # 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 HNR CAW CAX SING N N 1 HNR CAX CAV SING N N 2 HNR CAV CAU SING N N 3 HNR CAU NAQ SING N N 4 HNR NAQ CAR SING N N 5 HNR NAQ CAP SING N N 6 HNR CAR NAS SING N N 7 HNR CAR CAI DOUB N N 8 HNR CAP OAO DOUB N N 9 HNR CAP NAG SING N N 10 HNR NAG CAH SING N N 11 HNR CAH OAA DOUB N N 12 HNR CAH CAI SING N N 13 HNR CAI NAJ SING N N 14 HNR NAJ CAB SING N N 15 HNR NAJ SAK SING N N 16 HNR SAK OAT DOUB N N 17 HNR SAK OAC DOUB N N 18 HNR SAK CAL SING N N 19 HNR CAL CAM SING Y N 20 HNR CAL CAD DOUB Y N 21 HNR CAM CAN DOUB Y N 22 HNR CAN CAF SING Y N 23 HNR CAF CAE DOUB Y N 24 HNR CAE CAD SING Y N 25 HNR CAW HAW1 SING N N 26 HNR CAW HAW2 SING N N 27 HNR CAW HAW3 SING N N 28 HNR CAX HAX1 SING N N 29 HNR CAX HAX2 SING N N 30 HNR CAV HAV1 SING N N 31 HNR CAV HAV2 SING N N 32 HNR CAU HAU1 SING N N 33 HNR CAU HAU2 SING N N 34 HNR NAS HAS1 SING N N 35 HNR NAS HAS2 SING N N 36 HNR NAG HAG SING N N 37 HNR CAB HAB1 SING N N 38 HNR CAB HAB2 SING N N 39 HNR CAB HAB3 SING N N 40 HNR CAM HAM SING N N 41 HNR CAD HAD SING N N 42 HNR CAN HAN SING N N 43 HNR CAF HAF SING N N 44 HNR CAE HAE SING N N 45 # 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 HNR SMILES ACDLabs 12.01 "O=S(=O)(c1ccccc1)N(C2=C(N)N(C(=O)NC2=O)CCCC)C" HNR InChI InChI 1.03 "InChI=1S/C15H20N4O4S/c1-3-4-10-19-13(16)12(14(20)17-15(19)21)18(2)24(22,23)11-8-6-5-7-9-11/h5-9H,3-4,10,16H2,1-2H3,(H,17,20,21)" HNR InChIKey InChI 1.03 BDLSZMGNNJOQJF-UHFFFAOYSA-N HNR SMILES_CANONICAL CACTVS 3.385 "CCCCN1C(=O)NC(=O)C(=C1N)N(C)[S](=O)(=O)c2ccccc2" HNR SMILES CACTVS 3.385 "CCCCN1C(=O)NC(=O)C(=C1N)N(C)[S](=O)(=O)c2ccccc2" HNR SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCN1C(=C(C(=O)NC1=O)N(C)S(=O)(=O)c2ccccc2)N" HNR SMILES "OpenEye OEToolkits" 1.9.2 "CCCCN1C(=C(C(=O)NC1=O)N(C)S(=O)(=O)c2ccccc2)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 HNR "SYSTEMATIC NAME" ACDLabs 12.01 "N-(6-amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbenzenesulfonamide" HNR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[6-azanyl-1-butyl-2,4-bis(oxidanylidene)pyrimidin-5-yl]-N-methyl-benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HNR "Create component" 2012-04-26 EBI HNR "Initial release" 2012-10-26 RCSB HNR "Modify descriptor" 2014-09-05 RCSB #