data_A94 # _chem_comp.id A94 _chem_comp.name "N-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)METHYL]-3-{[(E)-(2-OXODIHYDROFURAN-3(2H)-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 N5 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-07-05 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 389.429 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A94 _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 ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 A94 C1 C1 C 0 1 Y N N 21.425 5.024 12.516 -5.033 -2.175 -1.342 C1 A94 1 A94 N2 N2 N 0 1 Y N N 21.277 4.584 11.237 -5.928 -2.224 -0.369 N2 A94 2 A94 C3 C3 C 0 1 Y N N 22.269 4.909 10.382 -5.697 -1.634 0.794 C3 A94 3 A94 N4 N4 N 0 1 Y N N 23.357 5.620 10.694 -4.570 -0.976 1.027 N4 A94 4 A94 C5 C5 C 0 1 Y N N 23.494 6.057 11.978 -3.634 -0.889 0.096 C5 A94 5 A94 C6 C6 C 0 1 Y N N 22.517 5.768 12.953 -3.843 -1.496 -1.132 C6 A94 6 A94 C7 C7 C 0 1 N N N 20.440 4.712 13.399 -5.301 -2.855 -2.660 C7 A94 7 A94 N8 N8 N 0 1 N N N 22.163 4.491 9.112 -6.655 -1.705 1.790 N8 A94 8 A94 C9 C9 C 0 1 N N N 24.738 6.869 12.303 -2.355 -0.140 0.369 C9 A94 9 A94 N10 N10 N 0 1 N N N 24.565 7.850 13.392 -2.556 1.285 0.096 N10 A94 10 A94 S11 S11 S 0 1 N N N 24.010 9.467 13.047 -1.462 2.397 0.651 S11 A94 11 A94 O12 O12 O 0 1 N N N 24.730 9.919 11.895 -1.915 3.666 0.199 O12 A94 12 A94 O13 O13 O 0 1 N N N 24.225 10.149 14.299 -1.242 2.094 2.022 O13 A94 13 A94 C14 C14 C 0 1 N N N 16.319 5.911 17.249 6.515 -2.243 1.706 C14 A94 14 A94 C15 C15 C 0 1 N N N 17.513 6.667 16.712 5.061 -1.779 1.454 C15 A94 15 A94 C16 C16 C 0 1 N N N 17.259 7.011 15.306 5.195 -1.002 0.154 C16 A94 16 A94 C17 C17 C 0 1 N N N 15.969 6.381 14.991 6.455 -1.355 -0.384 C17 A94 17 A94 O18 O18 O 0 1 N N N 15.564 5.631 16.042 7.084 -2.264 0.385 O18 A94 18 A94 O19 O19 O 0 1 N N N 15.368 6.509 13.967 6.913 -0.896 -1.414 O19 A94 19 A94 C20 C20 C 0 1 N N N 17.937 7.715 14.399 4.295 -0.149 -0.379 C20 A94 20 A94 N21 N21 N 0 1 N N N 19.235 8.378 14.623 3.114 0.089 0.267 N21 A94 21 A94 C22 C22 C 0 1 Y N N 20.055 8.785 13.583 2.182 0.973 -0.285 C22 A94 22 A94 C23 C23 C 0 1 Y N N 19.519 9.078 12.260 2.454 1.610 -1.489 C23 A94 23 A94 C24 C24 C 0 1 Y N N 20.394 9.495 11.196 1.531 2.482 -2.031 C24 A94 24 A94 C25 C25 C 0 1 Y N N 21.804 9.623 11.437 0.336 2.721 -1.377 C25 A94 25 A94 C26 C26 C 0 1 Y N N 22.331 9.335 12.744 0.062 2.088 -0.178 C26 A94 26 A94 C27 C27 C 0 1 Y N N 21.461 8.920 13.805 0.978 1.211 0.367 C27 A94 27 A94 H6 H6 H 0 1 N N N 22.610 6.103 13.975 -3.095 -1.441 -1.909 H6 A94 28 A94 H71 1H7 H 0 1 N N N 20.866 4.628 14.410 -5.799 -2.158 -3.333 H71 A94 29 A94 H72 2H7 H 0 1 N N N 19.675 5.502 13.389 -4.357 -3.176 -3.102 H72 A94 30 A94 H73 3H7 H 0 1 N N N 19.982 3.754 13.113 -5.940 -3.723 -2.498 H73 A94 31 A94 HN81 1HN8 H 0 0 N N N 22.137 5.282 8.501 -7.484 -2.183 1.632 HN81 A94 32 A94 HN82 2HN8 H 0 0 N N N 22.951 3.919 8.883 -6.498 -1.277 2.646 HN82 A94 33 A94 H91 1H9 H 0 1 N N N 25.528 6.166 12.606 -2.072 -0.273 1.413 H91 A94 34 A94 H92 2H9 H 0 1 N N N 24.983 7.444 11.398 -1.564 -0.525 -0.274 H92 A94 35 A94 HN10 HN10 H 0 0 N N N 23.889 7.454 14.013 -3.331 1.577 -0.410 HN10 A94 36 A94 H141 1H14 H 0 0 N N N 15.740 6.512 17.966 7.041 -1.531 2.341 H141 A94 37 A94 H142 2H14 H 0 0 N N N 16.591 5.008 17.815 6.530 -3.239 2.148 H142 A94 38 A94 H151 1H15 H 0 0 N N N 17.665 7.586 17.298 4.396 -2.634 1.329 H151 A94 39 A94 H152 2H15 H 0 0 N N N 18.416 6.044 16.788 4.714 -1.132 2.260 H152 A94 40 A94 H20 H20 H 0 1 N N N 17.498 7.808 13.417 4.508 0.346 -1.315 H20 A94 41 A94 HN21 HN21 H 0 0 N N N 19.535 8.540 15.563 2.922 -0.355 1.107 HN21 A94 42 A94 H23 H23 H 0 1 N N N 18.459 8.982 12.077 3.387 1.423 -2.000 H23 A94 43 A94 H24 H24 H 0 1 N N N 19.991 9.711 10.218 1.742 2.977 -2.967 H24 A94 44 A94 H25 H25 H 0 1 N N N 22.465 9.934 10.641 -0.384 3.403 -1.804 H25 A94 45 A94 H27 H27 H 0 1 N N N 21.871 8.707 14.781 0.762 0.714 1.301 H27 A94 46 # 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 A94 C1 N2 DOUB Y N 1 A94 C1 C6 SING Y N 2 A94 C1 C7 SING N N 3 A94 N2 C3 SING Y N 4 A94 C3 N8 SING N N 5 A94 C3 N4 DOUB Y N 6 A94 N4 C5 SING Y N 7 A94 C5 C9 SING N N 8 A94 C5 C6 DOUB Y N 9 A94 C6 H6 SING N N 10 A94 C7 H71 SING N N 11 A94 C7 H72 SING N N 12 A94 C7 H73 SING N N 13 A94 N8 HN81 SING N N 14 A94 N8 HN82 SING N N 15 A94 C9 N10 SING N N 16 A94 C9 H91 SING N N 17 A94 C9 H92 SING N N 18 A94 N10 S11 SING N N 19 A94 N10 HN10 SING N N 20 A94 S11 O12 DOUB N N 21 A94 S11 C26 SING N N 22 A94 S11 O13 DOUB N N 23 A94 C14 O18 SING N N 24 A94 C14 C15 SING N N 25 A94 C14 H141 SING N N 26 A94 C14 H142 SING N N 27 A94 C15 C16 SING N N 28 A94 C15 H151 SING N N 29 A94 C15 H152 SING N N 30 A94 C16 C20 DOUB N E 31 A94 C16 C17 SING N N 32 A94 C17 O19 DOUB N N 33 A94 C17 O18 SING N N 34 A94 C20 N21 SING N N 35 A94 C20 H20 SING N N 36 A94 N21 C22 SING N N 37 A94 N21 HN21 SING N N 38 A94 C22 C23 DOUB Y N 39 A94 C22 C27 SING Y N 40 A94 C23 C24 SING Y N 41 A94 C23 H23 SING N N 42 A94 C24 C25 DOUB Y N 43 A94 C24 H24 SING N N 44 A94 C25 C26 SING Y N 45 A94 C25 H25 SING N N 46 A94 C26 C27 DOUB Y N 47 A94 C27 H27 SING N N 48 # 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 A94 SMILES ACDLabs 10.04 "O=S(=O)(NCc1nc(nc(c1)C)N)c3cc(N\C=C2\C(=O)OCC2)ccc3" A94 SMILES_CANONICAL CACTVS 3.341 "Cc1cc(CN[S](=O)(=O)c2cccc(N\C=C3/CCOC3=O)c2)nc(N)n1" A94 SMILES CACTVS 3.341 "Cc1cc(CN[S](=O)(=O)c2cccc(NC=C3CCOC3=O)c2)nc(N)n1" A94 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(nc(n1)N)CNS(=O)(=O)c2cccc(c2)N\C=C\3/CCOC3=O" A94 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(nc(n1)N)CNS(=O)(=O)c2cccc(c2)NC=C3CCOC3=O" A94 InChI InChI 1.03 "InChI=1S/C17H19N5O4S/c1-11-7-14(22-17(18)21-11)10-20-27(24,25)15-4-2-3-13(8-15)19-9-12-5-6-26-16(12)23/h2-4,7-9,19-20H,5-6,10H2,1H3,(H2,18,21,22)/b12-9+" A94 InChIKey InChI 1.03 VCOKUBHAJVTVNG-FMIVXFBMSA-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 A94 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(2-amino-6-methylpyrimidin-4-yl)methyl]-3-{[(E)-(2-oxodihydrofuran-3(2H)-ylidene)methyl]amino}benzenesulfonamide" A94 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2-amino-6-methyl-pyrimidin-4-yl)methyl]-3-[[(E)-(2-oxooxolan-3-ylidene)methyl]amino]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 A94 "Create component" 2007-07-05 RCSB A94 "Modify descriptor" 2011-06-04 RCSB #