data_AUG # _chem_comp.id AUG _chem_comp.name "6-(3-bromophenyl)pteridine-2,4,7-triamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 Br N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-29 _chem_comp.pdbx_modified_date 2016-04-08 _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 332.159 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AUG _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 5IH6 _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 AUG N01 N1 N 0 1 Y N N -44.526 19.519 3.035 -4.429 1.696 -0.278 N01 AUG 1 AUG C02 C1 C 0 1 Y N N -45.207 20.629 3.374 -5.102 0.651 0.195 C02 AUG 2 AUG N03 N2 N 0 1 Y N N -44.815 21.840 2.993 -4.524 -0.501 0.479 N03 AUG 3 AUG C04 C2 C 0 1 Y N N -43.667 21.976 2.215 -3.207 -0.665 0.298 C04 AUG 4 AUG C05 C3 C 0 1 Y N N -42.941 20.846 1.853 -2.448 0.421 -0.205 C05 AUG 5 AUG C06 C4 C 0 1 Y N N -43.394 19.554 2.285 -3.123 1.635 -0.492 C06 AUG 6 AUG N07 N3 N 0 1 Y N N -43.223 23.231 1.807 -2.603 -1.824 0.579 N07 AUG 7 AUG C08 C5 C 0 1 Y N N -42.090 23.362 1.056 -1.302 -1.946 0.387 C08 AUG 8 AUG C09 C6 C 0 1 Y N N -41.339 22.182 0.707 -0.547 -0.860 -0.115 C09 AUG 9 AUG N10 N4 N 0 1 Y N N -41.800 20.970 1.104 -1.137 0.288 -0.396 N10 AUG 10 AUG C11 C7 C 0 1 Y N N -40.102 22.117 -0.171 0.912 -1.010 -0.325 C11 AUG 11 AUG C12 C8 C 0 1 Y N N -38.972 22.925 -0.054 1.417 -2.164 -0.924 C12 AUG 12 AUG C13 C9 C 0 1 Y N N -37.915 22.770 -0.959 2.777 -2.299 -1.119 C13 AUG 13 AUG C14 C10 C 0 1 Y N N -38.006 21.815 -1.987 3.638 -1.293 -0.720 C14 AUG 14 AUG C15 C11 C 0 1 Y N N -39.155 21.005 -2.123 3.143 -0.145 -0.125 C15 AUG 15 AUG C16 C12 C 0 1 Y N N -40.180 21.176 -1.208 1.784 0.003 0.069 C16 AUG 16 AUG N17 N5 N 0 1 N N N -42.634 18.412 1.909 -2.437 2.725 -0.983 N17 AUG 17 AUG N18 N6 N 0 1 N N N -46.383 20.538 4.169 -6.464 0.777 0.398 N18 AUG 18 AUG N19 N7 N 0 1 N N N -41.711 24.680 0.677 -0.674 -3.143 0.678 N19 AUG 19 AUG BR BR1 BR 0 0 N N N -39.442 19.641 -3.484 4.329 1.224 0.416 BR AUG 20 AUG H1 H1 H 0 1 N N N -38.912 23.666 0.730 0.746 -2.951 -1.236 H1 AUG 21 AUG H2 H2 H 0 1 N N N -37.031 23.383 -0.868 3.169 -3.192 -1.582 H2 AUG 22 AUG H3 H3 H 0 1 N N N -37.187 21.699 -2.681 4.702 -1.403 -0.874 H3 AUG 23 AUG H4 H4 H 0 1 N N N -41.067 20.566 -1.296 1.398 0.899 0.534 H4 AUG 24 AUG H5 H5 H 0 1 N N N -43.062 17.589 2.281 -1.481 2.667 -1.136 H5 AUG 25 AUG H6 H6 H 0 1 N N N -42.600 18.348 0.912 -2.910 3.550 -1.176 H6 AUG 26 AUG H7 H7 H 0 1 N N N -46.752 21.454 4.326 -6.909 1.616 0.196 H7 AUG 27 AUG H8 H8 H 0 1 N N N -47.064 19.981 3.694 -6.974 0.028 0.742 H8 AUG 28 AUG H9 H9 H 0 1 N N N -42.372 25.335 1.042 -1.202 -3.926 0.899 H9 AUG 29 AUG H10 H10 H 0 1 N N N -40.803 24.884 1.043 0.294 -3.199 0.662 H10 AUG 30 # 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 AUG BR C15 SING N N 1 AUG C15 C14 DOUB Y N 2 AUG C15 C16 SING Y N 3 AUG C14 C13 SING Y N 4 AUG C16 C11 DOUB Y N 5 AUG C13 C12 DOUB Y N 6 AUG C11 C12 SING Y N 7 AUG C11 C09 SING N N 8 AUG N19 C08 SING N N 9 AUG C09 C08 DOUB Y N 10 AUG C09 N10 SING Y N 11 AUG C08 N07 SING Y N 12 AUG N10 C05 DOUB Y N 13 AUG N07 C04 DOUB Y N 14 AUG C05 C04 SING Y N 15 AUG C05 C06 SING Y N 16 AUG N17 C06 SING N N 17 AUG C04 N03 SING Y N 18 AUG C06 N01 DOUB Y N 19 AUG N03 C02 DOUB Y N 20 AUG N01 C02 SING Y N 21 AUG C02 N18 SING N N 22 AUG C12 H1 SING N N 23 AUG C13 H2 SING N N 24 AUG C14 H3 SING N N 25 AUG C16 H4 SING N N 26 AUG N17 H5 SING N N 27 AUG N17 H6 SING N N 28 AUG N18 H7 SING N N 29 AUG N18 H8 SING N N 30 AUG N19 H9 SING N N 31 AUG N19 H10 SING N N 32 # 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 AUG SMILES ACDLabs 12.01 "n1c(N)nc2c(c1N)nc(c(n2)N)c3cccc(c3)Br" AUG InChI InChI 1.03 "InChI=1S/C12H10BrN7/c13-6-3-1-2-5(4-6)7-9(14)18-11-8(17-7)10(15)19-12(16)20-11/h1-4H,(H6,14,15,16,18,19,20)" AUG InChIKey InChI 1.03 UWFFWZGQGRBIBG-UHFFFAOYSA-N AUG SMILES_CANONICAL CACTVS 3.385 "Nc1nc(N)c2nc(c(N)nc2n1)c3cccc(Br)c3" AUG SMILES CACTVS 3.385 "Nc1nc(N)c2nc(c(N)nc2n1)c3cccc(Br)c3" AUG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)Br)c2c(nc3c(n2)c(nc(n3)N)N)N" AUG SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)Br)c2c(nc3c(n2)c(nc(n3)N)N)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 AUG "SYSTEMATIC NAME" ACDLabs 12.01 "6-(3-bromophenyl)pteridine-2,4,7-triamine" AUG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "6-(3-bromophenyl)pteridine-2,4,7-triamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AUG "Create component" 2016-02-29 EBI AUG "Initial release" 2016-04-13 RCSB #