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 
# 
