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 #