data_4L8 # _chem_comp.id 4L8 _chem_comp.name "(2R)-2-(aminomethyl)-4-methylpentanoic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H15 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-08 _chem_comp.pdbx_modified_date 2015-08-21 _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 145.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4L8 _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 4Z7I _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 4L8 CB CB C 0 1 N N N -4.722 34.070 5.628 0.890 -0.687 0.257 C8 4L8 1 4L8 C1 C1 C 0 1 N N N -6.703 35.080 6.951 -0.517 1.315 0.765 C6 4L8 2 4L8 C C C 0 1 N N N -6.644 32.708 5.925 -1.562 -0.757 -0.111 C 4L8 3 4L8 O O O 0 1 N N N -7.606 32.286 5.322 -1.656 -1.602 0.747 O 4L8 4 4L8 CA CA C 0 1 N N R -6.256 34.143 5.795 -0.337 0.120 -0.173 CA 4L8 5 4L8 CG CG C 0 1 N N N -4.392 34.534 4.205 2.148 0.165 0.080 C9 4L8 6 4L8 CD1 CD1 C 0 1 N N N -4.679 36.034 4.103 3.362 -0.604 0.604 C10 4L8 7 4L8 CD2 CD2 C 0 1 N N N -5.203 33.764 3.137 2.345 0.481 -1.403 C11 4L8 8 4L8 OXT OXT O 0 1 N Y N -5.854 31.892 6.708 -2.547 -0.597 -1.009 OXT 4L8 9 4L8 H1 H1 H 0 1 N N N -4.377 33.036 5.776 0.788 -0.972 1.304 H1 4L8 10 4L8 H2 H2 H 0 1 N N N -4.232 34.728 6.361 0.969 -1.584 -0.357 H2 4L8 11 4L8 H3 H3 H 0 1 N N N -6.656 34.525 7.900 -0.745 0.957 1.769 H3 4L8 12 4L8 H4 H4 H 0 1 N N N -6.022 35.942 6.997 0.402 1.900 0.788 H4 4L8 13 4L8 H6 H6 H 0 1 N N N -6.680 34.537 4.860 -0.197 0.477 -1.194 H6 4L8 14 4L8 H7 H7 H 0 1 N N N -3.321 34.366 4.019 2.039 1.095 0.639 H7 4L8 15 4L8 H8 H8 H 0 1 N N N -4.098 36.572 4.866 3.472 -1.534 0.045 H8 4L8 16 4L8 H9 H9 H 0 1 N N N -4.394 36.395 3.104 4.259 0.003 0.478 H9 4L8 17 4L8 H10 H10 H 0 1 N N N -5.752 36.214 4.265 3.222 -0.830 1.661 H10 4L8 18 4L8 H11 H11 H 0 1 N N N -4.990 32.688 3.219 1.533 1.120 -1.750 H11 4L8 19 4L8 H12 H12 H 0 1 N N N -6.277 33.938 3.297 3.296 0.996 -1.542 H12 4L8 20 4L8 H13 H13 H 0 1 N N N -4.919 34.119 2.135 2.347 -0.446 -1.976 H13 4L8 21 4L8 H14 H14 H 0 1 N N N -6.190 31.004 6.681 -3.313 -1.183 -0.928 H14 4L8 22 4L8 N N N 0 1 N Y N -8.204 35.610 6.728 -1.621 2.155 0.282 N 4L8 23 4L8 H5 H5 H 0 1 N N N -8.463 36.209 7.486 -2.470 1.618 0.191 H5 4L8 24 4L8 H15 H15 H 0 1 N N N -8.253 36.119 5.869 -1.760 2.951 0.886 H15 4L8 25 # 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 4L8 CD2 CG SING N N 1 4L8 CD1 CG SING N N 2 4L8 CG CB SING N N 3 4L8 O C DOUB N N 4 4L8 CB CA SING N N 5 4L8 CA C SING N N 6 4L8 CA C1 SING N N 7 4L8 C OXT SING N N 8 4L8 CB H1 SING N N 9 4L8 CB H2 SING N N 10 4L8 C1 H3 SING N N 11 4L8 C1 H4 SING N N 12 4L8 CA H6 SING N N 13 4L8 CG H7 SING N N 14 4L8 CD1 H8 SING N N 15 4L8 CD1 H9 SING N N 16 4L8 CD1 H10 SING N N 17 4L8 CD2 H11 SING N N 18 4L8 CD2 H12 SING N N 19 4L8 CD2 H13 SING N N 20 4L8 OXT H14 SING N N 21 4L8 C1 N SING N N 22 4L8 N H5 SING N N 23 4L8 N H15 SING N N 24 # 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 4L8 SMILES ACDLabs 12.01 "C(C(CN)C(O)=O)C(C)C" 4L8 InChI InChI 1.03 "InChI=1S/C7H15NO2/c1-5(2)3-6(4-8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m1/s1" 4L8 InChIKey InChI 1.03 IAXQYBCPMFDMOJ-ZCFIWIBFSA-N 4L8 SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](CN)C(O)=O" 4L8 SMILES CACTVS 3.385 "CC(C)C[CH](CN)C(O)=O" 4L8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)C[C@H](CN)C(=O)O" 4L8 SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)CC(CN)C(=O)O" # 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 4L8 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-(aminomethyl)-4-methylpentanoic acid" 4L8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-2-(aminomethyl)-4-methyl-pentanoic 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 4L8 "Create component" 2015-04-08 EBI 4L8 "Initial release" 2015-08-26 RCSB #