data_BUM # _chem_comp.id BUM _chem_comp.name 2-AMINO-N,3,3-TRIMETHYLBUTANAMIDE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H16 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-08-10 _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 144.215 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BUM _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 1GKC _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 BUM CG2 CG2 C 0 1 N N N 69.119 32.883 117.677 0.384 -0.513 -2.731 CG2 BUM 1 BUM CG3 CG3 C 0 1 N N N 67.424 34.373 118.736 0.007 1.547 -1.369 CG3 BUM 2 BUM CB CB C 0 1 N N N 68.279 33.067 118.969 0.458 0.085 -1.325 CB BUM 3 BUM CA CA C 0 1 N N S 67.389 31.754 119.271 -0.456 -0.702 -0.386 CA BUM 4 BUM CG1 CG1 C 0 1 N N N 69.263 33.407 120.153 1.899 0.012 -0.814 CG1 BUM 5 BUM C C C 0 1 N N N 66.491 31.847 120.586 -0.383 -0.112 0.998 C BUM 6 BUM O O O 0 1 N N N 65.406 32.468 120.589 -1.149 0.770 1.322 O BUM 7 BUM N N N 0 1 N N N 66.450 31.428 118.131 -1.839 -0.631 -0.877 N BUM 8 BUM N2 N2 N 0 1 N N N 67.003 31.196 121.667 0.532 -0.565 1.876 N2 BUM 9 BUM CN2 CN2 C 0 1 N N N 66.350 31.137 122.996 0.603 0.007 3.222 CN2 BUM 10 BUM HG21 1HG2 H 0 0 N N N 69.723 31.960 117.842 1.036 0.048 -3.400 HG21 BUM 11 BUM HG22 2HG2 H 0 0 N N N 69.730 33.776 117.409 0.706 -1.554 -2.700 HG22 BUM 12 BUM HG23 3HG2 H 0 0 N N N 68.507 32.857 116.745 -0.641 -0.460 -3.095 HG23 BUM 13 BUM HG31 1HG3 H 0 0 N N N 66.821 34.505 119.664 -1.018 1.599 -1.733 HG31 BUM 14 BUM HG32 2HG3 H 0 0 N N N 66.812 34.347 117.804 0.060 1.974 -0.367 HG32 BUM 15 BUM HG33 3HG3 H 0 0 N N N 68.035 35.266 118.468 0.659 2.108 -2.038 HG33 BUM 16 BUM HA HA H 0 1 N N N 68.086 30.892 119.395 -0.135 -1.743 -0.355 HA BUM 17 BUM HG11 1HG1 H 0 0 N N N 68.660 33.539 121.081 2.220 -1.029 -0.783 HG11 BUM 18 BUM HG12 2HG1 H 0 0 N N N 69.912 34.287 119.933 2.551 0.573 -1.483 HG12 BUM 19 BUM HG13 3HG1 H 0 0 N N N 70.072 32.649 120.271 1.951 0.438 0.186 HG13 BUM 20 BUM HN1 1HN H 0 1 N N N 65.888 30.599 118.322 -2.093 0.345 -0.889 HN1 BUM 21 BUM HN2 2HN H 0 1 N N N 66.956 31.337 117.250 -1.822 -0.938 -1.838 HN2 BUM 22 BUM H2 H2 H 0 1 N N N 67.896 30.717 121.554 1.144 -1.271 1.617 H2 BUM 23 BUM HN21 1HN2 H 0 0 N N N 66.769 30.604 123.881 1.398 -0.481 3.784 HN21 BUM 24 BUM HN22 2HN2 H 0 0 N N N 65.321 30.739 122.835 0.811 1.075 3.152 HN22 BUM 25 BUM HN23 3HN2 H 0 0 N N N 66.160 32.189 123.311 -0.348 -0.143 3.732 HN23 BUM 26 # 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 BUM CG2 CB SING N N 1 BUM CG2 HG21 SING N N 2 BUM CG2 HG22 SING N N 3 BUM CG2 HG23 SING N N 4 BUM CG3 CB SING N N 5 BUM CG3 HG31 SING N N 6 BUM CG3 HG32 SING N N 7 BUM CG3 HG33 SING N N 8 BUM CB CA SING N N 9 BUM CB CG1 SING N N 10 BUM CA C SING N N 11 BUM CA N SING N N 12 BUM CA HA SING N N 13 BUM CG1 HG11 SING N N 14 BUM CG1 HG12 SING N N 15 BUM CG1 HG13 SING N N 16 BUM C O DOUB N N 17 BUM C N2 SING N N 18 BUM N HN1 SING N N 19 BUM N HN2 SING N N 20 BUM N2 CN2 SING N N 21 BUM N2 H2 SING N N 22 BUM CN2 HN21 SING N N 23 BUM CN2 HN22 SING N N 24 BUM CN2 HN23 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 BUM SMILES ACDLabs 10.04 "O=C(NC)C(N)C(C)(C)C" BUM SMILES_CANONICAL CACTVS 3.341 "CNC(=O)[C@@H](N)C(C)(C)C" BUM SMILES CACTVS 3.341 "CNC(=O)[CH](N)C(C)(C)C" BUM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)[C@@H](C(=O)NC)N" BUM SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)C(C(=O)NC)N" BUM InChI InChI 1.03 "InChI=1S/C7H16N2O/c1-7(2,3)5(8)6(10)9-4/h5H,8H2,1-4H3,(H,9,10)/t5-/m1/s1" BUM InChIKey InChI 1.03 BPKJNEIOHOEWLO-RXMQYKEDSA-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 BUM "SYSTEMATIC NAME" ACDLabs 10.04 N,3-dimethyl-L-valinamide BUM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-N,3,3-trimethyl-butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BUM "Create component" 2001-08-10 EBI BUM "Modify descriptor" 2011-06-04 RCSB #