data_BBM # _chem_comp.id BBM _chem_comp.name "5-BROMO-N-(2,3-DIHYDROXYPROPOXY)-3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]BENZAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 Br F3 I N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-02-10 _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 561.089 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BBM _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 ? _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 BBM O1 O1 O 0 1 N N N 30.546 29.075 41.004 0.854 -1.427 -1.218 O1 BBM 1 BBM C7 C7 C 0 1 N N N 30.596 28.636 39.868 1.782 -0.850 -0.685 C7 BBM 2 BBM N2 N2 N 0 1 N N N 30.376 29.435 38.825 2.823 -1.555 -0.198 N2 BBM 3 BBM O4 O4 O 0 1 N N N 29.822 30.743 39.053 2.835 -2.967 -0.307 O4 BBM 4 BBM C15 C15 C 0 1 N N N 28.520 31.090 38.578 4.052 -3.417 0.293 C15 BBM 5 BBM C16 C16 C 0 1 N N S 27.538 31.267 39.737 4.128 -4.943 0.208 C16 BBM 6 BBM C17 C17 C 0 1 N N N 26.291 31.991 39.232 5.368 -5.434 0.959 C17 BBM 7 BBM O3 O3 O 0 1 N N N 26.531 33.402 39.162 5.377 -6.862 0.979 O3 BBM 8 BBM O2 O2 O 0 1 N N N 28.135 32.010 40.811 4.213 -5.340 -1.162 O2 BBM 9 BBM C8 C8 C 0 1 Y N N 30.864 27.167 39.686 1.770 0.618 -0.571 C8 BBM 10 BBM C9 C9 C 0 1 Y N N 30.247 26.484 38.644 2.781 1.277 0.135 C9 BBM 11 BBM C10 C10 C 0 1 Y N N 30.448 25.123 38.442 2.765 2.650 0.239 C10 BBM 12 BBM BR BR BR 0 0 N N N 29.585 24.286 37.000 4.134 3.538 1.195 BR BBM 13 BBM C11 C11 C 0 1 Y N N 31.320 24.306 39.318 1.748 3.387 -0.356 C11 BBM 14 BBM F1 F1 F 0 1 N N N 31.494 22.992 39.097 1.742 4.734 -0.248 F1 BBM 15 BBM C12 C12 C 0 1 Y N N 31.988 24.973 40.446 0.741 2.749 -1.058 C12 BBM 16 BBM F2 F2 F 0 1 N N N 32.784 24.254 41.250 -0.244 3.472 -1.634 F2 BBM 17 BBM C13 C13 C 0 1 Y N N 31.761 26.434 40.628 0.746 1.364 -1.176 C13 BBM 18 BBM N N N 0 1 N N N 32.351 27.112 41.637 -0.265 0.719 -1.882 N BBM 19 BBM C3 C3 C 0 1 Y N N 33.685 27.106 41.893 -1.465 0.391 -1.242 C3 BBM 20 BBM C26 C26 C 0 1 Y N N 34.147 27.909 43.045 -2.522 -0.140 -1.974 C26 BBM 21 BBM F3 F3 F 0 1 N N N 33.252 28.604 43.769 -2.390 -0.344 -3.303 F3 BBM 22 BBM C4 C4 C 0 1 Y N N 34.636 26.393 41.155 -1.605 0.599 0.123 C4 BBM 23 BBM C5 C5 C 0 1 Y N N 35.977 26.439 41.503 -2.791 0.274 0.752 C5 BBM 24 BBM C6 C6 C 0 1 Y N N 36.397 27.197 42.588 -3.840 -0.259 0.024 C6 BBM 25 BBM I I I 0 1 N N N 38.424 27.232 43.067 -5.636 -0.750 0.983 I BBM 26 BBM C1 C1 C 0 1 Y N N 35.498 27.928 43.356 -3.705 -0.467 -1.337 C1 BBM 27 BBM HN2 HN2 H 0 1 N N N 30.618 29.067 37.905 3.564 -1.095 0.228 HN2 BBM 28 BBM H151 1H15 H 0 0 N N N 28.145 30.351 37.832 4.077 -3.109 1.338 H151 BBM 29 BBM H152 2H15 H 0 0 N N N 28.549 31.993 37.924 4.900 -2.980 -0.234 H152 BBM 30 BBM H16 H16 H 0 1 N N N 27.260 30.261 40.128 3.235 -5.377 0.657 H16 BBM 31 BBM H171 1H17 H 0 0 N N N 25.393 31.752 39.848 5.347 -5.056 1.981 H171 BBM 32 BBM H172 2H17 H 0 0 N N N 25.937 31.580 38.258 6.264 -5.071 0.456 H172 BBM 33 BBM HO3 HO3 H 0 1 N N N 25.756 33.852 38.848 6.172 -7.130 1.460 HO3 BBM 34 BBM HO2 HO2 H 0 1 N N N 27.525 32.120 41.531 5.015 -4.935 -1.521 HO2 BBM 35 BBM H9 H9 H 0 1 N N N 29.581 27.036 37.960 3.574 0.710 0.599 H9 BBM 36 BBM HN HN H 0 1 N N N 31.883 26.828 42.498 -0.137 0.497 -2.817 HN BBM 37 BBM H4 H4 H 0 1 N N N 34.325 25.787 40.288 -0.787 1.014 0.693 H4 BBM 38 BBM H5 H5 H 0 1 N N N 36.714 25.869 40.913 -2.900 0.436 1.814 H5 BBM 39 BBM H1 H1 H 0 1 N N N 35.857 28.523 44.212 -4.525 -0.883 -1.903 H1 BBM 40 # 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 BBM O1 C7 DOUB N N 1 BBM C7 N2 SING N N 2 BBM C7 C8 SING N N 3 BBM N2 O4 SING N N 4 BBM N2 HN2 SING N N 5 BBM O4 C15 SING N N 6 BBM C15 C16 SING N N 7 BBM C15 H151 SING N N 8 BBM C15 H152 SING N N 9 BBM C16 C17 SING N N 10 BBM C16 O2 SING N N 11 BBM C16 H16 SING N N 12 BBM C17 O3 SING N N 13 BBM C17 H171 SING N N 14 BBM C17 H172 SING N N 15 BBM O3 HO3 SING N N 16 BBM O2 HO2 SING N N 17 BBM C8 C9 DOUB Y N 18 BBM C8 C13 SING Y N 19 BBM C9 C10 SING Y N 20 BBM C9 H9 SING N N 21 BBM C10 BR SING N N 22 BBM C10 C11 DOUB Y N 23 BBM C11 F1 SING N N 24 BBM C11 C12 SING Y N 25 BBM C12 F2 SING N N 26 BBM C12 C13 DOUB Y N 27 BBM C13 N SING N N 28 BBM N C3 SING N N 29 BBM N HN SING N N 30 BBM C3 C26 DOUB Y N 31 BBM C3 C4 SING Y N 32 BBM C26 F3 SING N N 33 BBM C26 C1 SING Y N 34 BBM C4 C5 DOUB Y N 35 BBM C4 H4 SING N N 36 BBM C5 C6 SING Y N 37 BBM C5 H5 SING N N 38 BBM C6 I SING N N 39 BBM C6 C1 DOUB Y N 40 BBM C1 H1 SING N N 41 # 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 BBM SMILES ACDLabs 10.04 "Fc1c(c(cc(Br)c1F)C(=O)NOCC(O)CO)Nc2ccc(I)cc2F" BBM SMILES_CANONICAL CACTVS 3.341 "OC[C@H](O)CONC(=O)c1cc(Br)c(F)c(F)c1Nc2ccc(I)cc2F" BBM SMILES CACTVS 3.341 "OC[CH](O)CONC(=O)c1cc(Br)c(F)c(F)c1Nc2ccc(I)cc2F" BBM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)Br)C(=O)NOC[C@H](CO)O" BBM SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)Br)C(=O)NOCC(CO)O" BBM InChI InChI 1.03 "InChI=1S/C16H13BrF3IN2O4/c17-10-4-9(16(26)23-27-6-8(25)5-24)15(14(20)13(10)19)22-12-2-1-7(21)3-11(12)18/h1-4,8,22,24-25H,5-6H2,(H,23,26)/t8-/m0/s1" BBM InChIKey InChI 1.03 XXSSGBYXSKOLAM-QMMMGPOBSA-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 BBM "SYSTEMATIC NAME" ACDLabs 10.04 "5-bromo-N-{[(2S)-2,3-dihydroxypropyl]oxy}-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide" BBM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-bromo-N-[(2S)-2,3-dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodo-phenyl)amino]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BBM "Create component" 2004-02-10 RCSB BBM "Modify descriptor" 2011-06-04 RCSB #