data_KMH # _chem_comp.id KMH _chem_comp.name "(5S)-5-AMINO-3-OXO-HEXANOIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H11 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-01-31 _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 145.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KMH _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 2Y7F _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 KMH N N N 0 1 N N N -27.368 -40.039 32.193 -2.483 1.125 -0.743 N KMH 1 KMH CB CB C 0 1 N N S -26.109 -40.476 32.794 -2.458 0.067 0.275 CB KMH 2 KMH CG CG C 0 1 N N N -25.972 -39.857 34.178 -3.800 -0.668 0.280 CG KMH 3 KMH CE CE C 0 1 N N N -25.293 -45.012 31.165 2.450 -0.071 -0.016 CE KMH 4 KMH OF1 OF1 O 0 1 N N N -26.233 -45.122 30.352 2.276 1.083 0.299 OF1 KMH 5 KMH OF2 OF2 O 0 1 N N N -24.787 -45.942 31.815 3.695 -0.535 -0.204 OF2 KMH 6 KMH CA CA C 0 1 N N N -26.162 -41.994 32.884 -1.336 -0.923 -0.046 CA KMH 7 KMH C C C 0 1 N N N -25.898 -42.600 31.505 -0.004 -0.228 0.069 C KMH 8 KMH C2 C2 C 0 1 N N N -24.745 -43.608 31.410 1.269 -0.988 -0.199 C2 KMH 9 KMH O O O 0 1 N N N -26.579 -42.284 30.516 0.043 0.939 0.377 O KMH 10 KMH HN1 HN1 H 0 1 N N N -28.062 -39.939 32.906 -1.632 1.667 -0.723 HN1 KMH 11 KMH HN2 HN2 H 0 1 N N N -27.232 -39.160 31.736 -2.644 0.740 -1.662 HN2 KMH 12 KMH HB HB H 0 1 N N N -25.242 -40.162 32.195 -2.283 0.509 1.255 HB KMH 13 KMH HG1C HG1C H 0 0 N N N -25.939 -40.654 34.935 -3.976 -1.110 -0.701 HG1C KMH 14 KMH HG2C HG2C H 0 0 N N N -25.044 -39.268 34.226 -3.782 -1.453 1.035 HG2C KMH 15 KMH HG3C HG3C H 0 0 N N N -26.834 -39.202 34.373 -4.599 0.037 0.508 HG3C KMH 16 KMH HA1C HA1C H 0 0 N N N -25.396 -42.345 33.591 -1.374 -1.755 0.657 HA1C KMH 17 KMH HA2C HA2C H 0 0 N N N -27.157 -42.304 33.235 -1.463 -1.299 -1.061 HA2C KMH 18 KMH H21C H21C H 0 0 N N N -24.177 -43.600 32.352 1.257 -1.367 -1.220 H21C KMH 19 KMH H22C H22C H 0 0 N N N -24.089 -43.327 30.573 1.346 -1.823 0.498 H22C KMH 20 KMH HF2 HF2 H 0 1 N N N -25.226 -46.756 31.599 4.421 0.091 -0.075 HF2 KMH 21 # 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 KMH N CB SING N N 1 KMH CB CG SING N N 2 KMH CB CA SING N N 3 KMH CE OF2 SING N N 4 KMH CE OF1 DOUB N N 5 KMH CE C2 SING N N 6 KMH CA C SING N N 7 KMH C O DOUB N N 8 KMH C C2 SING N N 9 KMH OF2 HF2 SING N N 10 KMH N HN1 SING N N 11 KMH N HN2 SING N N 12 KMH CB HB SING N N 13 KMH CG HG1C SING N N 14 KMH CG HG2C SING N N 15 KMH CG HG3C SING N N 16 KMH CA HA1C SING N N 17 KMH CA HA2C SING N N 18 KMH C2 H21C SING N N 19 KMH C2 H22C SING N N 20 # 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 KMH SMILES_CANONICAL CACTVS 3.352 "C[C@H](N)CC(=O)CC(O)=O" KMH SMILES CACTVS 3.352 "C[CH](N)CC(=O)CC(O)=O" KMH SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C[C@@H](CC(=O)CC(=O)O)N" KMH SMILES "OpenEye OEToolkits" 1.6.1 "CC(CC(=O)CC(=O)O)N" KMH InChI InChI 1.03 "InChI=1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1" KMH InChIKey InChI 1.03 FAASBXNEOGMQHS-BYPYZUCNSA-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 KMH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(5S)-5-amino-3-oxo-hexanoic 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 KMH "Create component" 2011-01-31 EBI KMH "Modify descriptor" 2011-06-04 RCSB #