data_CDE # _chem_comp.id CDE _chem_comp.name 1,2-DIMETHYL-PROPYLAMINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H13 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2023-11-03 _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 87.163 _chem_comp.one_letter_code X _chem_comp.three_letter_code CDE _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 1B0R _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 CDE N N N 0 1 N N N Y Y N 32.921 7.204 74.689 -1.210 -0.810 -0.720 N CDE 1 CDE CA CA C 0 1 N N R N N N 34.310 7.560 74.544 -0.405 0.416 -0.664 CA CDE 2 CDE CB CB C 0 1 N N N N N N 34.734 7.503 73.084 0.376 0.453 0.650 CB CDE 3 CDE CG1 CG1 C 0 1 N N N N N N 35.550 8.718 72.700 -0.601 0.430 1.826 CG1 CDE 4 CDE CG2 CG2 C 0 1 N N N N N N 35.543 6.280 72.875 1.297 -0.765 0.730 CG2 CDE 5 CDE C C C 0 1 N N N N N N 34.440 8.969 75.075 0.573 0.438 -1.840 C CDE 6 CDE H 1HN H 0 1 N N N Y Y N 32.636 7.242 75.667 -1.763 -0.833 0.123 H CDE 7 CDE H2 2HN H 0 1 N Y N Y Y N 32.719 6.294 74.272 -0.565 -1.584 -0.665 H2 CDE 8 CDE HA HA H 0 1 N N N N N N 34.966 6.850 75.100 -1.061 1.284 -0.721 HA CDE 9 CDE HB HB H 0 1 N N N N N N 33.820 7.486 72.444 0.974 1.363 0.692 HB CDE 10 CDE HG11 1HG1 H 0 0 N N N N N N 35.860 8.676 71.630 -0.045 0.457 2.763 HG11 CDE 11 CDE HG12 2HG1 H 0 0 N N N N N N 35.008 9.664 72.932 -1.258 1.299 1.769 HG12 CDE 12 CDE HG13 3HG1 H 0 0 N N N N N N 36.426 8.852 73.375 -1.199 -0.479 1.784 HG13 CDE 13 CDE HG21 1HG2 H 0 0 N N N N N N 35.853 6.238 71.805 0.699 -1.676 0.688 HG21 CDE 14 CDE HG22 2HG2 H 0 0 N N N N N N 36.409 6.215 73.574 1.994 -0.750 -0.107 HG22 CDE 15 CDE HG23 3HG2 H 0 0 N N N N N N 35.012 5.355 73.202 1.854 -0.739 1.667 HG23 CDE 16 CDE HC1 1H H 0 1 N N N N N N 35.514 9.244 74.962 0.016 0.412 -2.776 HC1 CDE 17 CDE HC2 2H H 0 1 N N N N N N 33.743 9.692 74.590 1.171 1.349 -1.798 HC2 CDE 18 CDE HC3 3H H 0 1 N N N N N N 34.057 9.088 76.115 1.229 -0.429 -1.783 HC3 CDE 19 # 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 CDE N CA SING N N 1 CDE N H SING N N 2 CDE N H2 SING N N 3 CDE CA CB SING N N 4 CDE CA C SING N N 5 CDE CA HA SING N N 6 CDE CB CG1 SING N N 7 CDE CB CG2 SING N N 8 CDE CB HB SING N N 9 CDE CG1 HG11 SING N N 10 CDE CG1 HG12 SING N N 11 CDE CG1 HG13 SING N N 12 CDE CG2 HG21 SING N N 13 CDE CG2 HG22 SING N N 14 CDE CG2 HG23 SING N N 15 CDE C HC1 SING N N 16 CDE C HC2 SING N N 17 CDE C HC3 SING N N 18 # 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 CDE SMILES ACDLabs 10.04 "NC(C)C(C)C" CDE SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@@H](C)N" CDE SMILES CACTVS 3.341 "CC(C)[CH](C)N" CDE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@@H](C)N" CDE SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C(C)N" CDE InChI InChI 1.03 "InChI=1S/C5H13N/c1-4(2)5(3)6/h4-5H,6H2,1-3H3/t5-/m1/s1" CDE InChIKey InChI 1.03 JOZZAIIGWFLONA-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 CDE "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-3-methylbutan-2-amine" CDE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-3-methylbutan-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CDE "Create component" 1999-07-08 RCSB CDE "Modify descriptor" 2011-06-04 RCSB CDE "Modify backbone" 2023-11-03 PDBE #