data_BB1 # _chem_comp.id BB1 _chem_comp.name "2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEXANOIC ACID (1-DIMETHYLCARBAMOYL-2,2-DIMETHYL-PROPYL)-AMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H31 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms BB-3497 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-10-22 _chem_comp.pdbx_modified_date 2021-03-01 _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 329.435 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BB1 _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 1G27 _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 BB1 C2 C2 C 0 1 N N N 42.986 4.080 14.101 -1.391 -0.516 1.969 C2 BB1 1 BB1 C3 C3 C 0 1 N N R 44.092 5.125 14.077 -0.034 0.142 1.711 C3 BB1 2 BB1 C4 C4 C 0 1 N N N 44.094 5.888 12.789 0.428 -0.188 0.316 C4 BB1 3 BB1 O3 O3 O 0 1 N N N 44.053 5.276 11.721 1.471 -0.782 0.148 O3 BB1 4 BB1 N2 N2 N 0 1 N N N 44.284 7.215 12.889 -0.318 0.176 -0.745 N2 BB1 5 BB1 C5 C5 C 0 1 N N S 44.456 8.071 11.752 0.131 -0.145 -2.102 C5 BB1 6 BB1 C7 C7 C 0 1 N N N 45.503 4.593 14.452 0.986 -0.378 2.724 C7 BB1 7 BB1 C8 C8 C 0 1 N N N 46.522 5.779 14.606 2.294 0.400 2.577 C8 BB1 8 BB1 C9 C9 C 0 1 N N N 47.974 5.255 14.522 3.271 -0.030 3.673 C9 BB1 9 BB1 C10 C10 C 0 1 N N N 48.955 6.216 15.183 4.579 0.749 3.526 C10 BB1 10 BB1 N1 N1 N 0 1 N N N 42.773 3.591 15.450 -1.900 -0.092 3.275 N1 BB1 11 BB1 C1 C1 C 0 1 N N N 43.405 2.501 15.873 -2.387 1.154 3.436 C1 BB1 12 BB1 O1 O1 O 0 1 N N N 43.333 2.139 17.050 -2.809 1.505 4.517 O1 BB1 13 BB1 O2 O2 O 0 1 N N N 42.144 4.246 16.429 -1.881 -0.991 4.369 O2 BB1 14 BB1 C6 C6 C 0 1 N N N 45.678 8.908 12.084 -0.371 0.903 -3.060 C6 BB1 15 BB1 N3 N3 N 0 1 N N N 46.786 9.054 11.333 0.355 1.226 -4.148 N3 BB1 16 BB1 C16 C16 C 0 1 N N N 47.847 9.905 11.865 -0.160 2.204 -5.109 C16 BB1 17 BB1 C15 C15 C 0 1 N N N 46.930 8.425 10.029 1.660 0.598 -4.370 C15 BB1 18 BB1 O4 O4 O 0 1 N N N 45.630 9.456 13.187 -1.429 1.458 -2.851 O4 BB1 19 BB1 C11 C11 C 0 1 N N N 43.234 8.899 11.348 -0.417 -1.513 -2.510 C11 BB1 20 BB1 C12 C12 C 0 1 N N N 43.590 9.758 10.125 -1.946 -1.476 -2.491 C12 BB1 21 BB1 C13 C13 C 0 1 N N N 42.777 9.830 12.493 0.067 -1.857 -3.920 C13 BB1 22 BB1 C14 C14 C 0 1 N N N 42.082 7.960 10.992 0.079 -2.576 -1.527 C14 BB1 23 BB1 H21 1H2 H 0 1 N N N 42.043 4.465 13.647 -2.093 -0.218 1.190 H21 BB1 24 BB1 H22 2H2 H 0 1 N N N 43.187 3.248 13.386 -1.275 -1.600 1.958 H22 BB1 25 BB1 H3 H3 H 0 1 N N N 43.842 5.834 14.900 -0.130 1.223 1.816 H3 BB1 26 BB1 HN2 HN2 H 0 1 N N N 44.297 7.577 13.842 -1.152 0.652 -0.611 HN2 BB1 27 BB1 H5 H5 H 0 1 N N N 44.595 7.460 10.829 1.221 -0.168 -2.127 H5 BB1 28 BB1 H71 1H7 H 0 1 N N N 45.473 3.952 15.364 1.171 -1.437 2.541 H71 BB1 29 BB1 H72 2H7 H 0 1 N N N 45.864 3.830 13.723 0.596 -0.247 3.734 H72 BB1 30 BB1 H81 1H8 H 0 1 N N N 46.329 6.590 13.866 2.093 1.468 2.669 H81 BB1 31 BB1 H82 2H8 H 0 1 N N N 46.343 6.361 15.540 2.731 0.196 1.600 H82 BB1 32 BB1 H91 1H9 H 0 1 N N N 48.061 4.227 14.945 3.472 -1.098 3.581 H91 BB1 33 BB1 H92 2H9 H 0 1 N N N 48.267 5.033 13.469 2.834 0.173 4.650 H92 BB1 34 BB1 H101 1H10 H 0 0 N N N 50.002 5.838 15.122 5.275 0.441 4.307 H101 BB1 35 BB1 H102 2H10 H 0 0 N N N 48.867 7.243 14.759 5.016 0.544 2.549 H102 BB1 36 BB1 H103 3H10 H 0 0 N N N 48.661 6.437 16.235 4.378 1.816 3.618 H103 BB1 37 BB1 H1 H1 H 0 1 N N N 44.020 1.865 15.214 -2.401 1.840 2.602 H1 BB1 38 BB1 H2 H2 H 0 1 N N N 42.004 3.925 17.312 -2.256 -0.519 5.125 H2 BB1 39 BB1 H161 1H16 H 0 0 N N N 48.764 10.025 11.243 0.560 2.334 -5.917 H161 BB1 40 BB1 H162 2H16 H 0 0 N N N 47.429 10.909 12.107 -1.105 1.847 -5.520 H162 BB1 41 BB1 H163 3H16 H 0 0 N N N 48.133 9.548 12.881 -0.319 3.158 -4.607 H163 BB1 42 BB1 H151 1H15 H 0 0 N N N 47.847 8.545 9.407 1.829 -0.165 -3.611 H151 BB1 43 BB1 H152 2H15 H 0 0 N N N 46.751 7.332 10.159 1.679 0.140 -5.358 H152 BB1 44 BB1 H153 3H15 H 0 0 N N N 46.057 8.732 9.407 2.442 1.355 -4.305 H153 BB1 45 BB1 H121 1H12 H 0 0 N N N 42.699 10.361 9.830 -2.337 -2.451 -2.782 H121 BB1 46 BB1 H122 2H12 H 0 0 N N N 44.491 10.390 10.299 -2.291 -1.231 -1.486 H122 BB1 47 BB1 H123 3H12 H 0 0 N N N 43.987 9.148 9.280 -2.300 -0.719 -3.191 H123 BB1 48 BB1 H131 1H13 H 0 0 N N N 41.886 10.433 12.198 -0.229 -1.066 -4.609 H131 BB1 49 BB1 H132 2H13 H 0 0 N N N 42.590 9.259 13.432 1.153 -1.949 -3.919 H132 BB1 50 BB1 H133 3H13 H 0 0 N N N 43.610 10.479 12.847 -0.377 -2.800 -4.237 H133 BB1 51 BB1 H141 1H14 H 0 0 N N N 41.191 8.563 10.697 -0.265 -2.331 -0.522 H141 BB1 52 BB1 H142 2H14 H 0 0 N N N 42.367 7.218 10.209 -0.311 -3.551 -1.818 H142 BB1 53 BB1 H143 3H14 H 0 0 N N N 41.852 7.242 11.813 1.169 -2.602 -1.540 H143 BB1 54 # # 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 BB1 C2 C3 SING N N 1 BB1 C2 N1 SING N N 2 BB1 C2 H21 SING N N 3 BB1 C2 H22 SING N N 4 BB1 C3 C4 SING N N 5 BB1 C3 C7 SING N N 6 BB1 C3 H3 SING N N 7 BB1 C4 O3 DOUB N N 8 BB1 C4 N2 SING N N 9 BB1 N2 C5 SING N N 10 BB1 N2 HN2 SING N N 11 BB1 C5 C6 SING N N 12 BB1 C5 C11 SING N N 13 BB1 C5 H5 SING N N 14 BB1 C7 C8 SING N N 15 BB1 C7 H71 SING N N 16 BB1 C7 H72 SING N N 17 BB1 C8 C9 SING N N 18 BB1 C8 H81 SING N N 19 BB1 C8 H82 SING N N 20 BB1 C9 C10 SING N N 21 BB1 C9 H91 SING N N 22 BB1 C9 H92 SING N N 23 BB1 C10 H101 SING N N 24 BB1 C10 H102 SING N N 25 BB1 C10 H103 SING N N 26 BB1 N1 C1 SING N N 27 BB1 N1 O2 SING N N 28 BB1 C1 O1 DOUB N N 29 BB1 C1 H1 SING N N 30 BB1 O2 H2 SING N N 31 BB1 C6 N3 SING N N 32 BB1 C6 O4 DOUB N N 33 BB1 N3 C16 SING N N 34 BB1 N3 C15 SING N N 35 BB1 C16 H161 SING N N 36 BB1 C16 H162 SING N N 37 BB1 C16 H163 SING N N 38 BB1 C15 H151 SING N N 39 BB1 C15 H152 SING N N 40 BB1 C15 H153 SING N N 41 BB1 C11 C12 SING N N 42 BB1 C11 C13 SING N N 43 BB1 C11 C14 SING N N 44 BB1 C12 H121 SING N N 45 BB1 C12 H122 SING N N 46 BB1 C12 H123 SING N N 47 BB1 C13 H131 SING N N 48 BB1 C13 H132 SING N N 49 BB1 C13 H133 SING N N 50 BB1 C14 H141 SING N N 51 BB1 C14 H142 SING N N 52 BB1 C14 H143 SING N N 53 # # 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 BB1 SMILES ACDLabs 10.04 "O=C(N(C)C)C(NC(=O)C(CCCC)CN(O)C=O)C(C)(C)C" BB1 SMILES_CANONICAL CACTVS 3.341 "CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C" BB1 SMILES CACTVS 3.341 "CCCC[CH](CN(O)C=O)C(=O)N[CH](C(=O)N(C)C)C(C)(C)C" BB1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCC[C@H](CN(C=O)O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C" BB1 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCC(CN(C=O)O)C(=O)NC(C(=O)N(C)C)C(C)(C)C" BB1 InChI InChI 1.03 "InChI=1S/C16H31N3O4/c1-7-8-9-12(10-19(23)11-20)14(21)17-13(16(2,3)4)15(22)18(5)6/h11-13,23H,7-10H2,1-6H3,(H,17,21)/t12-,13-/m1/s1" BB1 InChIKey InChI 1.03 AVDLWYHBABSSHC-CHWSQXEVSA-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 BB1 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-N-[(1S)-1-(dimethylcarbamoyl)-2,2-dimethylpropyl]-2-{[formyl(hydroxy)amino]methyl}hexanamide" BB1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-N-[(2S)-1-dimethylamino-3,3-dimethyl-1-oxo-butan-2-yl]-2-[(hydroxy-methanoyl-amino)methyl]hexanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BB1 "Create component" 2000-10-22 EBI BB1 "Modify descriptor" 2011-06-04 RCSB BB1 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BB1 _pdbx_chem_comp_synonyms.name BB-3497 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##