data_BHM # _chem_comp.id BHM _chem_comp.name "(R)-3-BROMO-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 Br F3 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-09-14 _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 371.107 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BHM _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2AX9 _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 BHM BRAI BRAI BR 0 0 N N N 30.748 1.562 6.284 5.743 0.141 0.351 BRAI BHM 1 BHM C13 C13 C 0 1 N N N 30.268 0.044 5.169 3.917 -0.516 0.667 C13 BHM 2 BHM C11 C11 C 0 1 N N R 29.797 0.524 3.794 2.988 0.013 -0.427 C11 BHM 3 BHM O11 O11 O 0 1 N N N 30.833 1.313 3.202 3.079 1.438 -0.482 O11 BHM 4 BHM C12 C12 C 0 1 N N N 29.475 -0.677 2.903 3.402 -0.577 -1.777 C12 BHM 5 BHM C10 C10 C 0 1 N N N 28.541 1.386 3.943 1.569 -0.388 -0.118 C10 BHM 6 BHM O10 O10 O 0 1 N N N 27.477 0.886 4.309 1.350 -1.364 0.568 O10 BHM 7 BHM N09 N09 N 0 1 N N N 28.728 2.680 3.691 0.542 0.337 -0.605 N09 BHM 8 BHM C06 C06 C 0 1 Y N N 27.787 3.622 3.746 -0.774 -0.098 -0.415 C06 BHM 9 BHM C05 C05 C 0 1 Y N N 26.454 3.345 4.038 -1.795 0.827 -0.245 C05 BHM 10 BHM C01 C01 C 0 1 Y N N 28.154 4.935 3.470 -1.061 -1.457 -0.391 C01 BHM 11 BHM C02 C02 C 0 1 Y N N 27.193 5.939 3.508 -2.361 -1.883 -0.203 C02 BHM 12 BHM C03 C03 C 0 1 Y N N 25.865 5.657 3.817 -3.377 -0.959 -0.040 C03 BHM 13 BHM N08 N08 N 1 1 N N N 25.039 6.703 3.874 -4.769 -1.419 0.160 N08 BHM 14 BHM O02 O02 O 0 1 N N N 23.697 6.611 4.329 -5.020 -2.611 0.181 O02 BHM 15 BHM O01 O01 O -1 1 N N N 25.539 8.001 3.584 -5.665 -0.606 0.304 O01 BHM 16 BHM C04 C04 C 0 1 Y N N 25.474 4.339 4.070 -3.094 0.395 -0.064 C04 BHM 17 BHM C07 C07 C 0 1 N N N 24.008 3.923 4.290 -4.204 1.398 0.114 C07 BHM 18 BHM F01 F01 F 0 1 N N N 23.612 4.280 5.508 -3.677 2.693 0.053 F01 BHM 19 BHM F02 F02 F 0 1 N N N 23.182 4.462 3.397 -5.151 1.232 -0.903 F02 BHM 20 BHM F03 F03 F 0 1 N N N 23.834 2.609 4.182 -4.816 1.202 1.357 F03 BHM 21 BHM H131 1H13 H 0 0 N N N 31.100 -0.693 5.089 3.569 -0.167 1.639 H131 BHM 22 BHM H132 2H13 H 0 0 N N N 29.513 -0.612 5.661 3.915 -1.606 0.650 H132 BHM 23 BHM H11 H11 H 0 1 N N N 30.540 1.610 2.348 2.810 1.769 0.386 H11 BHM 24 BHM H121 1H12 H 0 0 N N N 29.131 -0.327 1.901 4.429 -0.287 -2.000 H121 BHM 25 BHM H122 2H12 H 0 0 N N N 30.334 -1.383 2.827 3.333 -1.664 -1.735 H122 BHM 26 BHM H123 3H12 H 0 0 N N N 28.739 -1.365 3.379 2.740 -0.200 -2.557 H123 BHM 27 BHM H09 H09 H 0 1 N N N 29.670 2.974 3.434 0.716 1.161 -1.086 H09 BHM 28 BHM H05 H05 H 0 1 N N N 26.164 2.302 4.251 -1.575 1.885 -0.264 H05 BHM 29 BHM H01 H01 H 0 1 N N N 29.200 5.178 3.222 -0.268 -2.179 -0.518 H01 BHM 30 BHM H02 H02 H 0 1 N N N 27.489 6.978 3.288 -2.585 -2.939 -0.185 H02 BHM 31 # 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 BHM BRAI C13 SING N N 1 BHM C13 C11 SING N N 2 BHM C13 H131 SING N N 3 BHM C13 H132 SING N N 4 BHM C11 O11 SING N N 5 BHM C11 C12 SING N N 6 BHM C11 C10 SING N N 7 BHM O11 H11 SING N N 8 BHM C12 H121 SING N N 9 BHM C12 H122 SING N N 10 BHM C12 H123 SING N N 11 BHM C10 O10 DOUB N N 12 BHM C10 N09 SING N N 13 BHM N09 C06 SING N N 14 BHM N09 H09 SING N N 15 BHM C06 C05 DOUB Y N 16 BHM C06 C01 SING Y N 17 BHM C05 C04 SING Y N 18 BHM C05 H05 SING N N 19 BHM C01 C02 DOUB Y N 20 BHM C01 H01 SING N N 21 BHM C02 C03 SING Y N 22 BHM C02 H02 SING N N 23 BHM C03 N08 SING N N 24 BHM C03 C04 DOUB Y N 25 BHM N08 O02 DOUB N N 26 BHM N08 O01 SING N N 27 BHM C04 C07 SING N N 28 BHM C07 F01 SING N N 29 BHM C07 F02 SING N N 30 BHM C07 F03 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 BHM SMILES ACDLabs 10.04 "O=C(Nc1cc(c(cc1)[N+]([O-])=O)C(F)(F)F)C(O)(C)CBr" BHM SMILES_CANONICAL CACTVS 3.341 "C[C@](O)(CBr)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O" BHM SMILES CACTVS 3.341 "C[C](O)(CBr)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O" BHM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@](CBr)(C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-])O" BHM SMILES "OpenEye OEToolkits" 1.5.0 "CC(CBr)(C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-])O" BHM InChI InChI 1.03 "InChI=1S/C11H10BrF3N2O4/c1-10(19,5-12)9(18)16-6-2-3-8(17(20)21)7(4-6)11(13,14)15/h2-4,19H,5H2,1H3,(H,16,18)/t10-/m0/s1" BHM InChIKey InChI 1.03 QDSWNDMHSBZXKX-JTQLQIEISA-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 BHM "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide" BHM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BHM "Create component" 2005-09-14 RCSB BHM "Modify descriptor" 2011-06-04 RCSB #