data_A56 # _chem_comp.id A56 _chem_comp.name "6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H10 Br N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-27 _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 316.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A56 _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 A56 C1 C1 C 0 1 Y N N 89.363 62.489 59.933 -5.295 -0.424 0.001 C1 A56 1 A56 C2 C2 C 0 1 Y N N 88.002 62.204 60.203 -4.368 0.573 0.000 C2 A56 2 A56 C3 C3 C 0 1 Y N N 87.025 62.434 59.188 -3.000 0.252 0.001 C3 A56 3 A56 C4 C4 C 0 1 Y N N 87.421 62.952 57.902 -2.608 -1.110 0.002 C4 A56 4 A56 C5 C5 C 0 1 Y N N 88.797 63.232 57.646 -3.594 -2.112 0.002 C5 A56 5 A56 C6 C6 C 0 1 Y N N 89.754 62.999 58.662 -4.909 -1.763 0.002 C6 A56 6 A56 C7 C7 C 0 1 Y N N 85.645 62.161 59.419 -2.019 1.260 -0.001 C7 A56 7 A56 C8 C8 C 0 1 Y N N 84.685 62.399 58.387 -0.702 0.924 -0.001 C8 A56 8 A56 C9 C9 C 0 1 Y N N 85.063 62.902 57.127 -0.301 -0.423 0.001 C9 A56 9 A56 C10 C10 C 0 1 Y N N 86.430 63.180 56.880 -1.242 -1.436 0.002 C10 A56 10 A56 BR1 BR1 BR 0 0 N N N 82.905 62.006 58.807 0.608 2.288 -0.003 BR1 A56 11 A56 C12 C12 C 0 1 Y N N 84.101 63.154 56.018 1.142 -0.761 0.001 C12 A56 12 A56 N13 N13 N 0 1 Y N N 82.941 63.870 56.175 1.527 -2.034 -0.003 N13 A56 13 A56 C14 C14 C 0 1 Y N N 82.137 64.035 55.130 2.822 -2.336 -0.003 C14 A56 14 A56 N15 N15 N 0 1 Y N N 82.341 63.555 53.884 3.731 -1.366 0.002 N15 A56 15 A56 C16 C16 C 0 1 Y N N 83.485 62.864 53.789 3.346 -0.094 0.006 C16 A56 16 A56 N17 N17 N 0 1 Y N N 84.359 62.639 54.766 2.052 0.209 0.000 N17 A56 17 A56 N18 N18 N 0 1 N N N 83.796 62.339 52.600 4.291 0.913 0.011 N18 A56 18 A56 N19 N19 N 0 1 N N N 81.021 64.752 55.364 3.222 -3.657 -0.007 N19 A56 19 A56 H1 H1 H 0 1 N N N 90.109 62.319 60.695 -6.346 -0.173 0.005 H1 A56 20 A56 H2 H2 H 0 1 N N N 87.707 61.817 61.167 -4.683 1.606 -0.001 H2 A56 21 A56 H5 H5 H 0 1 N N N 89.105 63.618 56.686 -3.309 -3.154 0.003 H5 A56 22 A56 H6 H6 H 0 1 N N N 90.796 63.211 58.471 -5.665 -2.534 0.002 H6 A56 23 A56 H7 H7 H 0 1 N N N 85.324 61.774 60.375 -2.312 2.299 -0.002 H7 A56 24 A56 H10 H10 H 0 1 N N N 86.732 63.566 55.918 -0.929 -2.470 0.003 H10 A56 25 A56 H181 1H18 H 0 0 N N N 83.874 63.070 51.922 5.235 0.691 0.011 H181 A56 26 A56 H182 2H18 H 0 0 N N N 84.668 61.854 52.668 4.010 1.841 0.014 H182 A56 27 A56 H191 1H19 H 0 0 N N N 80.938 64.930 56.345 2.559 -4.364 -0.010 H191 A56 28 A56 H192 2H19 H 0 0 N N N 81.074 65.621 54.871 4.167 -3.877 -0.007 H192 A56 29 # 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 A56 C1 C6 DOUB Y N 1 A56 C1 C2 SING Y N 2 A56 C1 H1 SING N N 3 A56 C2 C3 DOUB Y N 4 A56 C2 H2 SING N N 5 A56 C3 C4 SING Y N 6 A56 C3 C7 SING Y N 7 A56 C4 C10 SING Y N 8 A56 C4 C5 DOUB Y N 9 A56 C5 C6 SING Y N 10 A56 C5 H5 SING N N 11 A56 C6 H6 SING N N 12 A56 C7 C8 DOUB Y N 13 A56 C7 H7 SING N N 14 A56 C8 C9 SING Y N 15 A56 C8 BR1 SING N N 16 A56 C9 C12 SING Y N 17 A56 C9 C10 DOUB Y N 18 A56 C10 H10 SING N N 19 A56 C12 N17 DOUB Y N 20 A56 C12 N13 SING Y N 21 A56 N13 C14 DOUB Y N 22 A56 C14 N15 SING Y N 23 A56 C14 N19 SING N N 24 A56 N15 C16 DOUB Y N 25 A56 C16 N18 SING N N 26 A56 C16 N17 SING Y N 27 A56 N18 H181 SING N N 28 A56 N18 H182 SING N N 29 A56 N19 H191 SING N N 30 A56 N19 H192 SING N N 31 # 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 A56 SMILES ACDLabs 10.04 "Brc3c(c1nc(nc(n1)N)N)cc2ccccc2c3" A56 SMILES_CANONICAL CACTVS 3.341 "Nc1nc(N)nc(n1)c2cc3ccccc3cc2Br" A56 SMILES CACTVS 3.341 "Nc1nc(N)nc(n1)c2cc3ccccc3cc2Br" A56 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2cc(c(cc2c1)c3nc(nc(n3)N)N)Br" A56 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2cc(c(cc2c1)c3nc(nc(n3)N)N)Br" A56 InChI InChI 1.03 "InChI=1S/C13H10BrN5/c14-10-6-8-4-2-1-3-7(8)5-9(10)11-17-12(15)19-13(16)18-11/h1-6H,(H4,15,16,17,18,19)" A56 InChIKey InChI 1.03 RXSSKAZHCZWJPP-UHFFFAOYSA-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 A56 "SYSTEMATIC NAME" ACDLabs 10.04 "6-(3-bromonaphthalen-2-yl)-1,3,5-triazine-2,4-diamine" A56 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-(3-bromonaphthalen-2-yl)-1,3,5-triazine-2,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A56 "Create component" 2007-06-27 RCSB A56 "Modify aromatic_flag" 2011-06-04 RCSB A56 "Modify descriptor" 2011-06-04 RCSB #