data_N6A
# 
_chem_comp.id                                    N6A 
_chem_comp.name                                  "N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbenzenesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H18 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                     2012-05-01 
_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                        386.425 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N6A 
_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        4ASJ 
_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 
N6A CAW  CAW  C 0 1 Y N N 20.656 26.701 59.013 -5.088 -0.491 -0.685 CAW  N6A 1  
N6A CAX  CAX  C 0 1 Y N N 20.969 27.704 58.113 -5.807 0.104  -1.704 CAX  N6A 2  
N6A CBA  CBA  C 0 1 Y N N 20.847 27.476 56.756 -5.756 1.475  -1.877 CBA  N6A 3  
N6A CAZ  CAZ  C 0 1 Y N N 20.419 26.260 56.313 -4.988 2.250  -1.030 CAZ  N6A 4  
N6A CAY  CAY  C 0 1 Y N N 20.105 25.260 57.226 -4.269 1.656  -0.010 CAY  N6A 5  
N6A CAV  CAV  C 0 1 Y N N 20.216 25.441 58.605 -4.318 0.285  0.162  CAV  N6A 6  
N6A CAU  CAU  C 0 1 N N N 19.883 24.415 59.548 -3.535 -0.363 1.274  CAU  N6A 7  
N6A NAN  NAN  N 0 1 N N N 20.678 23.088 59.357 -2.200 -0.720 0.787  NAN  N6A 8  
N6A CAO  CAO  C 0 1 N N N 21.881 22.837 59.987 -1.167 0.183  0.896  CAO  N6A 9  
N6A NAP  NAP  N 0 1 N N N 22.475 23.737 60.794 -1.383 1.420  1.460  NAP  N6A 10 
N6A CAM  CAM  C 0 1 N N N 20.168 22.144 58.564 -1.989 -1.932 0.241  CAM  N6A 11 
N6A OAL  OAL  O 0 1 N N N 19.076 22.379 58.046 -2.911 -2.720 0.158  OAL  N6A 12 
N6A NAD  NAD  N 0 1 N N N 20.839 20.882 58.334 -0.773 -2.286 -0.214 NAD  N6A 13 
N6A CAE  CAE  C 0 1 N N N 22.079 20.633 58.966 0.265  -1.431 -0.133 CAE  N6A 14 
N6A OAA  OAA  O 0 1 N N N 22.688 19.567 58.816 1.364  -1.759 -0.548 OAA  N6A 15 
N6A CAF  CAF  C 0 1 N N N 22.588 21.645 59.767 0.076  -0.160 0.438  CAF  N6A 16 
N6A NAG  NAG  N 0 1 N N N 23.710 21.369 60.418 1.154  0.750  0.538  NAG  N6A 17 
N6A CAB  CAB  C 0 1 N N N 23.570 20.448 61.580 0.985  2.137  0.097  CAB  N6A 18 
N6A SAH  SAH  S 0 1 N N N 25.148 21.843 59.917 2.607  0.248  1.153  SAH  N6A 19 
N6A OAQ  OAQ  O 0 1 N N N 25.078 23.336 59.748 3.043  1.270  2.039  OAQ  N6A 20 
N6A OAC  OAC  O 0 1 N N N 26.214 21.425 60.935 2.427  -1.103 1.554  OAC  N6A 21 
N6A CAI  CAI  C 0 1 Y N N 25.483 21.015 58.415 3.757  0.222  -0.182 CAI  N6A 22 
N6A CAJ  CAJ  C 0 1 Y N N 24.974 21.497 57.225 4.503  1.349  -0.473 CAJ  N6A 23 
N6A CAK  CAK  C 0 1 Y N N 25.236 20.840 56.023 5.405  1.329  -1.520 CAK  N6A 24 
N6A CAT  CAT  C 0 1 Y N N 26.026 19.709 56.015 5.562  0.182  -2.275 CAT  N6A 25 
N6A CAS  CAS  C 0 1 Y N N 26.516 19.230 57.222 4.817  -0.945 -1.983 CAS  N6A 26 
N6A CAR  CAR  C 0 1 Y N N 26.254 19.877 58.418 3.918  -0.926 -0.934 CAR  N6A 27 
N6A HAW  HAW  H 0 1 N N N 20.756 26.900 60.070 -5.130 -1.561 -0.547 HAW  N6A 28 
N6A HAX  HAX  H 0 1 N N N 21.309 28.665 58.471 -6.407 -0.502 -2.366 HAX  N6A 29 
N6A HBA  HBA  H 0 1 N N N 21.089 28.257 56.050 -6.318 1.939  -2.674 HBA  N6A 30 
N6A HAZ  HAZ  H 0 1 N N N 20.324 26.074 55.253 -4.948 3.321  -1.165 HAZ  N6A 31 
N6A HAY  HAY  H 0 1 N N N 19.762 24.306 56.854 -3.668 2.262  0.652  HAY  N6A 32 
N6A HAU1 HAU1 H 0 0 N N N 20.087 24.797 60.559 -3.443 0.333  2.108  HAU1 N6A 33 
N6A HAU2 HAU2 H 0 0 N N N 18.810 24.192 59.450 -4.052 -1.263 1.607  HAU2 N6A 34 
N6A HAP1 HAP1 H 0 0 N N N 23.331 23.357 61.145 -2.240 1.625  1.866  HAP1 N6A 35 
N6A HAP2 HAP2 H 0 0 N N N 22.668 24.571 60.278 -0.678 2.086  1.452  HAP2 N6A 36 
N6A HAD  HAD  H 0 1 N N N 20.430 20.194 57.735 -0.643 -3.164 -0.605 HAD  N6A 37 
N6A HAB1 HAB1 H 0 0 N N N 24.555 20.289 62.043 1.193  2.810  0.929  HAB1 N6A 38 
N6A HAB2 HAB2 H 0 0 N N N 22.885 20.891 62.318 1.675  2.345  -0.720 HAB2 N6A 39 
N6A HAB3 HAB3 H 0 0 N N N 23.166 19.484 61.237 -0.039 2.288  -0.244 HAB3 N6A 40 
N6A HAJ  HAJ  H 0 1 N N N 24.368 22.391 57.225 4.380  2.245  0.117  HAJ  N6A 41 
N6A HAR  HAR  H 0 1 N N N 26.652 19.491 59.345 3.338  -1.808 -0.703 HAR  N6A 42 
N6A HAK  HAK  H 0 1 N N N 24.821 21.216 55.100 5.988  2.210  -1.748 HAK  N6A 43 
N6A HAT  HAT  H 0 1 N N N 26.259 19.206 55.088 6.267  0.167  -3.094 HAT  N6A 44 
N6A HAS  HAS  H 0 1 N N N 27.116 18.332 57.229 4.939  -1.841 -2.574 HAS  N6A 45 
# 
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 
N6A CAW CAX  SING Y N 1  
N6A CAW CAV  DOUB Y N 2  
N6A CAX CBA  DOUB Y N 3  
N6A CBA CAZ  SING Y N 4  
N6A CAZ CAY  DOUB Y N 5  
N6A CAY CAV  SING Y N 6  
N6A CAV CAU  SING N N 7  
N6A CAU NAN  SING N N 8  
N6A NAN CAO  SING N N 9  
N6A NAN CAM  SING N N 10 
N6A CAO NAP  SING N N 11 
N6A CAO CAF  DOUB N N 12 
N6A CAM OAL  DOUB N N 13 
N6A CAM NAD  SING N N 14 
N6A NAD CAE  SING N N 15 
N6A CAE OAA  DOUB N N 16 
N6A CAE CAF  SING N N 17 
N6A CAF NAG  SING N N 18 
N6A NAG CAB  SING N N 19 
N6A NAG SAH  SING N N 20 
N6A SAH OAQ  DOUB N N 21 
N6A SAH OAC  DOUB N N 22 
N6A SAH CAI  SING N N 23 
N6A CAI CAJ  SING Y N 24 
N6A CAI CAR  DOUB Y N 25 
N6A CAJ CAK  DOUB Y N 26 
N6A CAK CAT  SING Y N 27 
N6A CAT CAS  DOUB Y N 28 
N6A CAS CAR  SING Y N 29 
N6A CAW HAW  SING N N 30 
N6A CAX HAX  SING N N 31 
N6A CBA HBA  SING N N 32 
N6A CAZ HAZ  SING N N 33 
N6A CAY HAY  SING N N 34 
N6A CAU HAU1 SING N N 35 
N6A CAU HAU2 SING N N 36 
N6A NAP HAP1 SING N N 37 
N6A NAP HAP2 SING N N 38 
N6A NAD HAD  SING N N 39 
N6A CAB HAB1 SING N N 40 
N6A CAB HAB2 SING N N 41 
N6A CAB HAB3 SING N N 42 
N6A CAJ HAJ  SING N N 43 
N6A CAR HAR  SING N N 44 
N6A CAK HAK  SING N N 45 
N6A CAT HAT  SING N N 46 
N6A CAS HAS  SING N N 47 
# 
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 
N6A SMILES           ACDLabs              12.01 "O=S(=O)(c1ccccc1)N(C2=C(N)N(C(=O)NC2=O)Cc3ccccc3)C"                                                                                     
N6A InChI            InChI                1.03  "InChI=1S/C18H18N4O4S/c1-21(27(25,26)14-10-6-3-7-11-14)15-16(19)22(18(24)20-17(15)23)12-13-8-4-2-5-9-13/h2-11H,12,19H2,1H3,(H,20,23,24)" 
N6A InChIKey         InChI                1.03  NTXAKLDOOQBMCR-UHFFFAOYSA-N                                                                                                              
N6A SMILES_CANONICAL CACTVS               3.385 "CN(C1=C(N)N(Cc2ccccc2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3"                                                                                   
N6A SMILES           CACTVS               3.385 "CN(C1=C(N)N(Cc2ccccc2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3"                                                                                   
N6A SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2)N)S(=O)(=O)c3ccccc3"                                                                                     
N6A SMILES           "OpenEye OEToolkits" 1.9.2 "CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2)N)S(=O)(=O)c3ccccc3"                                                                                     
# 
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 
N6A "SYSTEMATIC NAME" ACDLabs              12.01 "N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbenzenesulfonamide"     
N6A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[6-azanyl-2,4-bis(oxidanylidene)-1-(phenylmethyl)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 
N6A "Create component"  2012-05-01 EBI  
N6A "Initial release"   2012-10-26 RCSB 
N6A "Modify descriptor" 2014-09-05 RCSB 
# 
