data_2JH # _chem_comp.id 2JH _chem_comp.name 3-cyclobutyl-L-alanine _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-31 _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 143.184 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2JH _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4N5T _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 2JH N N N 0 1 N N N Y Y N 11.234 18.721 -17.316 0.641 1.634 0.421 N 2JH 1 2JH CA CA C 0 1 N N S Y N N 12.402 18.269 -16.580 0.892 0.191 0.530 CA 2JH 2 2JH CB CB C 0 1 N N N N N N 12.563 19.099 -15.306 -0.173 -0.573 -0.259 CB 2JH 3 2JH C C1 C 0 1 N N N Y N Y 12.257 16.788 -16.238 2.255 -0.125 -0.029 C1 2JH 4 2JH O O O 0 1 N N N Y N Y 13.209 16.017 -16.368 2.794 0.650 -0.783 O 2JH 5 2JH CG CG C 0 1 N N N N N N 13.865 18.929 -14.523 -1.543 -0.351 0.385 CG 2JH 6 2JH CD1 CD1 C 0 1 N N N N N N 14.123 19.779 -13.308 -2.270 0.901 -0.132 CD1 2JH 7 2JH CD2 CD2 C 0 1 N N N N N N 13.997 17.659 -13.713 -2.668 -1.176 -0.262 CD2 2JH 8 2JH CE CE C 0 1 N N N N N N 14.284 18.500 -12.428 -3.561 0.066 -0.104 CE 2JH 9 2JH H H1 H 0 1 N N N Y Y N 11.334 19.691 -17.537 0.673 1.935 -0.542 H1 2JH 10 2JH H2 H2 H 0 1 N Y N Y Y N 11.148 18.193 -18.161 -0.240 1.881 0.847 H2 2JH 11 2JH HA H4 H 0 1 N N N Y N N 13.302 18.400 -17.199 0.851 -0.106 1.578 H4 2JH 12 2JH H5 H5 H 0 1 N N N N N N 12.483 20.159 -15.589 -0.192 -0.212 -1.288 H5 2JH 13 2JH H6 H6 H 0 1 N N N N N N 11.734 18.836 -14.632 0.064 -1.637 -0.252 H6 2JH 14 2JH H8 H8 H 0 1 N N N N N N 14.716 19.011 -15.215 -1.516 -0.425 1.472 H8 2JH 15 2JH H9 H9 H 0 1 N N N N N N 15.034 20.392 -13.377 -2.271 1.729 0.576 H9 2JH 16 2JH H10 H10 H 0 1 N N N N N N 13.274 20.416 -13.020 -1.966 1.201 -1.135 H10 2JH 17 2JH H11 H11 H 0 1 N N N N N N 13.074 17.063 -13.661 -2.472 -1.444 -1.300 H11 2JH 18 2JH H12 H12 H 0 1 N N N N N N 14.833 17.015 -14.023 -2.990 -2.025 0.342 H12 2JH 19 2JH H13 H13 H 0 1 N N N N N N 13.532 18.393 -11.633 -4.088 0.107 0.849 H13 2JH 20 2JH H14 H14 H 0 1 N N N N N N 15.289 18.359 -12.003 -4.215 0.244 -0.958 H14 2JH 21 2JH OXT O1 O 0 1 N Y N Y N Y ? ? ? 2.872 -1.268 0.311 O1 2JH 22 2JH HXT H3 H 0 1 N Y N Y N Y ? ? ? 3.745 -1.427 -0.073 H3 2JH 23 # 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 2JH N CA SING N N 1 2JH CA C SING N N 2 2JH CA CB SING N N 3 2JH O C DOUB N N 4 2JH CB CG SING N N 5 2JH CG CD2 SING N N 6 2JH CG CD1 SING N N 7 2JH CD2 CE SING N N 8 2JH CD1 CE SING N N 9 2JH N H SING N N 10 2JH N H2 SING N N 11 2JH CA HA SING N N 12 2JH CB H5 SING N N 13 2JH CB H6 SING N N 14 2JH CG H8 SING N N 15 2JH CD1 H9 SING N N 16 2JH CD1 H10 SING N N 17 2JH CD2 H11 SING N N 18 2JH CD2 H12 SING N N 19 2JH CE H13 SING N N 20 2JH CE H14 SING N N 21 2JH C OXT SING N N 22 2JH OXT HXT SING N N 23 # 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 2JH SMILES ACDLabs 12.01 "O=C(O)C(N)CC1CCC1" 2JH InChI InChI 1.03 "InChI=1S/C7H13NO2/c8-6(7(9)10)4-5-2-1-3-5/h5-6H,1-4,8H2,(H,9,10)/t6-/m0/s1" 2JH InChIKey InChI 1.03 SRGOJUDAJKUDAZ-LURJTMIESA-N 2JH SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CC1CCC1)C(O)=O" 2JH SMILES CACTVS 3.385 "N[CH](CC1CCC1)C(O)=O" 2JH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1CC(C1)C[C@@H](C(=O)O)N" 2JH SMILES "OpenEye OEToolkits" 1.7.6 "C1CC(C1)CC(C(=O)O)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 2JH "SYSTEMATIC NAME" ACDLabs 12.01 3-cyclobutyl-L-alanine 2JH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-3-cyclobutyl-propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2JH "Create component" 2013-10-31 RCSB 2JH "Initial release" 2013-11-20 RCSB 2JH "Modify backbone" 2023-11-03 PDBE #