data_BB4 # _chem_comp.id BB4 _chem_comp.name "2-(5-bromo-1H-indol-3-yl)-N-hydroxyacetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 Br N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-09 _chem_comp.pdbx_modified_date 2011-06-04 _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 269.095 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BB4 _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 3O3J _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 BB4 BR BR BR 0 0 N N N 2.185 21.753 -28.907 3.131 1.236 0.067 BR BB4 1 BB4 N1 N1 N 0 1 N N N -1.237 16.772 -26.367 -4.031 1.776 0.328 N1 BB4 2 BB4 O2 O2 O 0 1 N N N -3.488 17.459 -26.446 -2.896 0.499 -1.086 O2 BB4 3 BB4 N3 N3 N 0 1 Y N N -3.543 20.357 -30.807 -1.032 -3.108 -0.162 N3 BB4 4 BB4 C4 C4 C 0 1 Y N N -3.602 19.117 -30.180 -2.109 -2.424 0.331 C4 BB4 5 BB4 C5 C5 C 0 1 Y N N -2.523 18.733 -29.481 -1.757 -1.162 0.623 C5 BB4 6 BB4 C6 C6 C 0 1 Y N N -1.707 19.861 -29.693 -0.336 -1.027 0.290 C6 BB4 7 BB4 C7 C7 C 0 1 Y N N -0.393 20.204 -29.234 0.582 0.022 0.368 C7 BB4 8 BB4 C8 C8 C 0 1 Y N N 0.275 21.474 -29.590 1.883 -0.181 -0.036 C8 BB4 9 BB4 C9 C9 C 0 1 Y N N -0.489 22.388 -30.446 2.283 -1.420 -0.520 C9 BB4 10 BB4 C10 C10 C 0 1 Y N N -1.790 22.061 -30.941 1.388 -2.464 -0.603 C10 BB4 11 BB4 C11 C11 C 0 1 Y N N -2.373 20.857 -30.549 0.070 -2.281 -0.200 C11 BB4 12 BB4 C12 C12 C 0 1 N N N -2.352 17.375 -28.731 -2.652 -0.089 1.186 C12 BB4 13 BB4 C13 C13 C 0 1 N N N -2.419 17.211 -27.060 -3.201 0.749 0.061 C13 BB4 14 BB4 O14 O14 O 0 1 N N N -1.040 16.570 -24.985 -4.548 2.564 -0.729 O14 BB4 15 BB4 HN1 HN1 H 0 1 N N N -0.444 16.584 -26.946 -4.279 1.974 1.245 HN1 BB4 16 BB4 HN3 HN3 H 0 1 N N N -4.265 20.783 -31.353 -1.041 -4.037 -0.440 HN3 BB4 17 BB4 H4 H4 H 0 1 N N N -4.479 18.490 -30.253 -3.098 -2.838 0.464 H4 BB4 18 BB4 H7 H7 H 0 1 N N N 0.132 19.504 -28.601 0.274 0.986 0.744 H7 BB4 19 BB4 H9 H9 H 0 1 N N N -0.054 23.340 -30.711 3.306 -1.566 -0.835 H9 BB4 20 BB4 H10 H10 H 0 1 N N N -2.311 22.734 -31.606 1.710 -3.423 -0.982 H10 BB4 21 BB4 H12 H12 H 0 1 N N N -3.164 16.738 -29.111 -3.475 -0.551 1.731 H12 BB4 22 BB4 H12A H12A H 0 0 N N N -1.348 17.022 -29.010 -2.078 0.544 1.864 H12A BB4 23 BB4 HO14 HO14 H 0 0 N N N -1.844 16.764 -24.518 -5.134 3.276 -0.440 HO14 BB4 24 # 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 BB4 BR C8 SING N N 1 BB4 N1 C13 SING N N 2 BB4 N1 O14 SING N N 3 BB4 O2 C13 DOUB N N 4 BB4 N3 C4 SING Y N 5 BB4 N3 C11 SING Y N 6 BB4 C4 C5 DOUB Y N 7 BB4 C5 C6 SING Y N 8 BB4 C5 C12 SING N N 9 BB4 C6 C7 DOUB Y N 10 BB4 C6 C11 SING Y N 11 BB4 C7 C8 SING Y N 12 BB4 C8 C9 DOUB Y N 13 BB4 C9 C10 SING Y N 14 BB4 C10 C11 DOUB Y N 15 BB4 C12 C13 SING N N 16 BB4 N1 HN1 SING N N 17 BB4 N3 HN3 SING N N 18 BB4 C4 H4 SING N N 19 BB4 C7 H7 SING N N 20 BB4 C9 H9 SING N N 21 BB4 C10 H10 SING N N 22 BB4 C12 H12 SING N N 23 BB4 C12 H12A SING N N 24 BB4 O14 HO14 SING N N 25 # 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 BB4 SMILES ACDLabs 12.01 "Brc1cc2c(cc1)ncc2CC(=O)NO" BB4 SMILES_CANONICAL CACTVS 3.370 "ONC(=O)Cc1c[nH]c2ccc(Br)cc12" BB4 SMILES CACTVS 3.370 "ONC(=O)Cc1c[nH]c2ccc(Br)cc12" BB4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1Br)c(c[nH]2)CC(=O)NO" BB4 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1Br)c(c[nH]2)CC(=O)NO" BB4 InChI InChI 1.03 "InChI=1S/C10H9BrN2O2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(14)13-15/h1-2,4-5,12,15H,3H2,(H,13,14)" BB4 InChIKey InChI 1.03 ZDQORGWUODGWFT-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 BB4 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(5-bromo-1H-indol-3-yl)-N-hydroxyacetamide" BB4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-(5-bromo-1H-indol-3-yl)-N-hydroxy-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 BB4 "Create component" 2010-08-09 PDBJ BB4 "Modify aromatic_flag" 2011-06-04 RCSB BB4 "Modify descriptor" 2011-06-04 RCSB #