data_29O # _chem_comp.id 29O _chem_comp.name "N,N',N''-benzene-1,3,5-triyltris(2-bromoacetamide)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 Br3 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-12 _chem_comp.pdbx_modified_date 2014-01-31 _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 485.954 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 29O _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4MNY _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 29O C1 C1 C 0 1 Y N N -29.368 -0.999 -35.328 -0.867 -0.852 -0.691 C1 29O 1 29O C2 C2 C 0 1 Y N N -30.130 -1.554 -36.353 0.361 -1.352 -0.281 C2 29O 2 29O C3 C3 C 0 1 Y N N -30.152 -0.916 -37.594 1.370 -0.482 0.109 C3 29O 3 29O C4 C4 C 0 1 Y N N -29.473 0.275 -37.808 1.151 0.889 0.088 C4 29O 4 29O C5 C5 C 0 1 Y N N -28.701 0.810 -36.786 -0.077 1.389 -0.323 C5 29O 5 29O C6 C6 C 0 1 Y N N -28.676 0.192 -35.538 -1.084 0.519 -0.717 C6 29O 6 29O N1 N1 N 0 1 N N N -29.276 -1.550 -34.005 -1.884 -1.730 -1.083 N1 29O 7 29O N2 N2 N 0 1 N N N -28.046 2.071 -36.932 -0.299 2.770 -0.343 N2 29O 8 29O C7 C7 C 0 1 N N N -27.786 2.757 -38.151 -1.526 3.260 -0.078 C7 29O 9 29O C8 C8 C 0 1 N N N -29.862 -2.747 -33.496 -2.034 -2.911 -0.453 C8 29O 10 29O C9 C9 C 0 1 N N N -29.613 -3.030 -32.050 -3.191 -3.810 -0.804 C9 29O 11 29O O1 O1 O 0 1 N N N -30.541 -3.528 -34.166 -1.237 -3.252 0.396 O1 29O 12 29O O2 O2 O 0 1 N N N -28.005 2.273 -39.248 -2.415 2.512 0.271 O2 29O 13 29O C10 C10 C 0 1 N N N -27.182 4.113 -38.024 -1.793 4.737 -0.214 C10 29O 14 29O N3 N3 N 0 1 N N N -30.932 -1.380 -38.701 2.608 -0.986 0.523 N3 29O 15 29O C11 C11 C 0 1 N N N -31.590 -2.649 -38.823 3.741 -0.324 0.218 C11 29O 16 29O O3 O3 O 0 1 N N N -31.489 -3.547 -37.989 3.684 0.751 -0.342 O3 29O 17 29O C12 C12 C 0 1 N N N -32.426 -2.869 -40.039 5.080 -0.918 0.572 C12 29O 18 29O H1 H1 H 0 1 N N N -30.693 -2.461 -36.191 0.532 -2.418 -0.264 H1 29O 19 29O H2 H2 H 0 1 N N N -29.544 0.780 -38.760 1.935 1.566 0.392 H2 29O 20 29O H3 H3 H 0 1 N N N -28.117 0.638 -34.729 -2.040 0.908 -1.037 H3 29O 21 29O H4 H4 H 0 1 N N N -28.728 -1.025 -33.354 -2.480 -1.487 -1.808 H4 29O 22 29O H5 H5 H 0 1 N N N -27.739 2.517 -36.091 0.431 3.375 -0.549 H5 29O 23 29O H6 H6 H 0 1 N N N -30.451 -2.482 -31.595 -4.128 -3.288 -0.611 H6 29O 24 29O H7 H7 H 0 1 N N N -29.823 -4.109 -32.022 -3.136 -4.079 -1.859 H7 29O 25 29O H9 H9 H 0 1 N N N -26.584 4.364 -38.912 -1.138 5.288 0.460 H9 29O 26 29O H10 H10 H 0 1 N N N -27.957 4.879 -37.875 -1.603 5.048 -1.241 H10 29O 27 29O H12 H12 H 0 1 N N N -31.029 -0.752 -39.473 2.650 -1.811 1.030 H12 29O 28 29O H13 H13 H 0 1 N N N -33.319 -3.510 -40.087 5.141 -1.060 1.651 H13 29O 29 29O H14 H14 H 0 1 N N N -32.290 -2.357 -41.003 5.194 -1.880 0.072 H14 29O 30 29O BR1 BR1 BR 0 0 N Y N ? ? ? -3.111 -5.440 0.293 BR1 29O 31 29O BR2 BR2 BR 0 0 N Y N ? ? ? -3.669 5.108 0.245 BR2 29O 32 29O BR3 BR3 BR 0 0 N Y N ? ? ? 6.512 0.296 -0.011 BR3 29O 33 # 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 29O C12 C11 SING N N 1 29O O2 C7 DOUB N N 2 29O C11 N3 SING N N 3 29O C11 O3 DOUB N N 4 29O N3 C3 SING N N 5 29O C7 C10 SING N N 6 29O C7 N2 SING N N 7 29O C4 C3 DOUB Y N 8 29O C4 C5 SING Y N 9 29O C3 C2 SING Y N 10 29O N2 C5 SING N N 11 29O C5 C6 DOUB Y N 12 29O C2 C1 DOUB Y N 13 29O C6 C1 SING Y N 14 29O C1 N1 SING N N 15 29O O1 C8 DOUB N N 16 29O N1 C8 SING N N 17 29O C8 C9 SING N N 18 29O C2 H1 SING N N 19 29O C4 H2 SING N N 20 29O C6 H3 SING N N 21 29O N1 H4 SING N N 22 29O N2 H5 SING N N 23 29O C9 H6 SING N N 24 29O C9 H7 SING N N 25 29O C10 H9 SING N N 26 29O C10 H10 SING N N 27 29O N3 H12 SING N N 28 29O C12 H13 SING N N 29 29O C12 H14 SING N N 30 29O C9 BR1 SING N N 31 29O C10 BR2 SING N N 32 29O C12 BR3 SING N N 33 # 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 29O SMILES ACDLabs 12.01 "O=C(Nc1cc(cc(c1)NC(=O)CBr)NC(=O)CBr)CBr" 29O InChI InChI 1.03 "InChI=1S/C12H12Br3N3O3/c13-4-10(19)16-7-1-8(17-11(20)5-14)3-9(2-7)18-12(21)6-15/h1-3H,4-6H2,(H,16,19)(H,17,20)(H,18,21)" 29O InChIKey InChI 1.03 ZGENBODMIMDNJM-UHFFFAOYSA-N 29O SMILES_CANONICAL CACTVS 3.385 "BrCC(=O)Nc1cc(NC(=O)CBr)cc(NC(=O)CBr)c1" 29O SMILES CACTVS 3.385 "BrCC(=O)Nc1cc(NC(=O)CBr)cc(NC(=O)CBr)c1" 29O SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(cc(cc1NC(=O)CBr)NC(=O)CBr)NC(=O)CBr" 29O SMILES "OpenEye OEToolkits" 1.7.6 "c1c(cc(cc1NC(=O)CBr)NC(=O)CBr)NC(=O)CBr" # 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 29O "SYSTEMATIC NAME" ACDLabs 12.01 "N,N',N''-benzene-1,3,5-triyltris(2-bromoacetamide)" 29O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[3,5-bis(2-bromanylethanoylamino)phenyl]-2-bromanyl-ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 29O "Create component" 2013-09-12 RCSB 29O "Initial release" 2014-02-05 RCSB #