data_LEN # _chem_comp.id LEN _chem_comp.name 3-METHYLBUTAN-1-AMINE _chem_comp.type "L-peptide COOH carboxy terminus" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H13 N" _chem_comp.mon_nstd_parent_comp_id LEU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-05-27 _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 L _chem_comp.three_letter_code LEN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1PE5 _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 LEN CD2 CD2 C 0 1 N N N N N N 38.335 37.381 -1.057 -1.297 1.388 -0.227 CD2 LEN 1 LEN CG CG C 0 1 N N N N N N 38.484 38.451 -2.113 -1.062 -0.007 0.357 CG LEN 2 LEN CD1 CD1 C 0 1 N N N N N N 39.910 38.929 -2.067 -2.207 -0.933 -0.059 CD1 LEN 3 LEN CB CB C 0 1 N N N N N N 38.269 37.878 -3.513 0.262 -0.563 -0.171 CB LEN 4 LEN CA CA C 0 1 N N N Y N N 38.548 38.975 -4.574 1.418 0.293 0.348 CA LEN 5 LEN N N N 0 1 N N N Y Y N 37.469 40.062 -4.368 2.690 -0.241 -0.158 N LEN 6 LEN HD21 HD21 H 0 0 N N N N N N 37.301 37.004 -1.059 -0.482 2.048 0.069 HD21 LEN 7 LEN HD22 HD22 H 0 0 N N N N N N 39.027 36.554 -1.273 -1.337 1.325 -1.314 HD22 LEN 8 LEN HD23 HD23 H 0 0 N N N N N N 38.568 37.806 -0.069 -2.241 1.785 0.149 HD23 LEN 9 LEN HG HG H 0 1 N N N N N N 37.749 39.246 -1.919 -1.022 0.056 1.444 HG LEN 10 LEN HD11 HD11 H 0 0 N N N N N N 40.059 39.712 -2.825 -2.247 -0.996 -1.146 HD11 LEN 11 LEN HD12 HD12 H 0 0 N N N N N N 40.127 39.338 -1.069 -2.039 -1.927 0.357 HD12 LEN 12 LEN HD13 HD13 H 0 0 N N N N N N 40.586 38.086 -2.273 -3.150 -0.537 0.317 HD13 LEN 13 LEN HB1 HB1 H 0 1 N N N N N N 38.955 37.033 -3.672 0.387 -1.590 0.173 HB1 LEN 14 LEN HB2 HB2 H 0 1 N N N N N N 37.230 37.531 -3.610 0.256 -0.543 -1.261 HB2 LEN 15 LEN HA HA1 H 0 1 N N N Y N N 39.554 39.398 -4.436 1.293 1.320 0.005 HA1 LEN 16 LEN HA2 HA2 H 0 1 N N N Y N N 38.484 38.555 -5.589 1.424 0.273 1.438 HA2 LEN 17 LEN H HN1 H 0 1 N N N Y Y N 37.605 40.797 -5.032 2.684 -0.293 -1.166 HN1 LEN 18 LEN H2 HN2 H 0 1 N Y N Y Y N 36.562 39.660 -4.497 3.470 0.308 0.171 HN2 LEN 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 LEN CD2 CG SING N N 1 LEN CD2 HD21 SING N N 2 LEN CD2 HD22 SING N N 3 LEN CD2 HD23 SING N N 4 LEN CG CD1 SING N N 5 LEN CG CB SING N N 6 LEN CG HG SING N N 7 LEN CD1 HD11 SING N N 8 LEN CD1 HD12 SING N N 9 LEN CD1 HD13 SING N N 10 LEN CB CA SING N N 11 LEN CB HB1 SING N N 12 LEN CB HB2 SING N N 13 LEN CA N SING N N 14 LEN CA HA SING N N 15 LEN CA HA2 SING N N 16 LEN N H SING N N 17 LEN N H2 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 LEN SMILES ACDLabs 12.01 "NCCC(C)C" LEN SMILES_CANONICAL CACTVS 3.370 "CC(C)CCN" LEN SMILES CACTVS 3.370 "CC(C)CCN" LEN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)CCN" LEN SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)CCN" LEN InChI InChI 1.03 "InChI=1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3" LEN InChIKey InChI 1.03 BMFVGAAISNGQNM-UHFFFAOYSA-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 LEN "SYSTEMATIC NAME" ACDLabs 12.01 3-methylbutan-1-amine LEN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 3-methylbutan-1-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 LEN "Create component" 2003-05-27 RCSB LEN "Modify descriptor" 2011-06-04 RCSB LEN "Modify backbone" 2023-11-03 PDBE #