data_KAH # _chem_comp.id KAH _chem_comp.name "5-AMINO-4-HYDROXYHEXANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H13 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-KETO-5-AMINO-HEXANOIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-07-09 _chem_comp.pdbx_modified_date 2021-03-01 _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 147.172 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KAH _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 1H7P _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 KAH C4 C4 C 0 1 N N R 20.412 24.375 16.637 -0.500 0.360 1.146 C4 KAH 1 KAH C5 C5 C 0 1 N N R 19.776 24.199 18.016 0.476 0.449 2.321 C5 KAH 2 KAH N5 N5 N 0 1 N N N 18.471 24.900 18.123 1.314 -0.756 2.353 N5 KAH 3 KAH C6 C6 C 0 1 N N N 20.734 24.630 19.117 -0.308 0.560 3.629 C6 KAH 4 KAH C3 C3 C 0 1 N N N 20.934 25.732 16.261 0.284 0.249 -0.161 C3 KAH 5 KAH C2 C2 C 0 1 N N N 20.449 26.345 14.972 -0.691 0.161 -1.336 C2 KAH 6 KAH C1 C1 C 0 1 N N N 21.507 27.041 14.131 0.081 0.052 -2.625 C1 KAH 7 KAH O1 O1 O 0 1 N N N 21.234 28.014 13.393 -0.571 -0.038 -3.794 O1 KAH 8 KAH OH1 OH1 O 0 1 N N N 22.687 26.630 14.173 1.289 0.045 -2.606 OH1 KAH 9 KAH OXT OXT O 0 1 N N N 21.460 23.329 16.489 -1.330 -0.791 1.303 OXT KAH 10 KAH H4 H4 H 0 1 N N N 19.575 24.262 15.910 -1.121 1.255 1.122 H4 KAH 11 KAH H5 H5 H 0 1 N N N 19.580 23.110 18.154 1.109 1.328 2.202 H5 KAH 12 KAH HN51 1HN5 H 0 0 N N N 18.047 24.783 19.043 0.689 -1.541 2.464 HN51 KAH 13 KAH HN52 2HN5 H 0 0 N N N 17.833 24.609 17.382 1.730 -0.845 1.438 HN52 KAH 14 KAH HC1 1HC H 0 1 N N N 20.270 24.502 20.123 0.386 0.623 4.466 HC1 KAH 15 KAH HC2 2HC H 0 1 N N N 21.097 25.673 18.962 -0.930 1.455 3.605 HC2 KAH 16 KAH HC3 3HC H 0 1 N N N 21.711 24.098 19.044 -0.942 -0.318 3.749 HC3 KAH 17 KAH HC31 1HC3 H 0 0 N N N 22.049 25.706 16.257 0.918 1.129 -0.281 HC31 KAH 18 KAH HC32 2HC3 H 0 0 N N N 20.742 26.442 17.098 0.906 -0.645 -0.137 HC32 KAH 19 KAH HC21 1HC2 H 0 0 N N N 19.607 27.046 15.178 -1.324 -0.717 -1.217 HC21 KAH 20 KAH HC22 2HC2 H 0 0 N N N 19.923 25.576 14.360 -1.313 1.056 -1.360 HC22 KAH 21 KAH H1 H1 H 0 1 N N N 21.895 28.448 12.867 -0.075 -0.108 -4.621 H1 KAH 22 KAH HXT HXT H 0 1 N N N 21.855 23.438 15.632 -0.742 -1.559 1.319 HXT KAH 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 KAH C4 C5 SING N N 1 KAH C4 C3 SING N N 2 KAH C4 OXT SING N N 3 KAH C4 H4 SING N N 4 KAH C5 N5 SING N N 5 KAH C5 C6 SING N N 6 KAH C5 H5 SING N N 7 KAH N5 HN51 SING N N 8 KAH N5 HN52 SING N N 9 KAH C6 HC1 SING N N 10 KAH C6 HC2 SING N N 11 KAH C6 HC3 SING N N 12 KAH C3 C2 SING N N 13 KAH C3 HC31 SING N N 14 KAH C3 HC32 SING N N 15 KAH C2 C1 SING N N 16 KAH C2 HC21 SING N N 17 KAH C2 HC22 SING N N 18 KAH C1 O1 SING N N 19 KAH C1 OH1 DOUB N N 20 KAH O1 H1 SING N N 21 KAH OXT HXT SING N N 22 # # 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 KAH SMILES ACDLabs 10.04 "O=C(O)CCC(O)C(N)C" KAH SMILES_CANONICAL CACTVS 3.341 "C[C@@H](N)[C@H](O)CCC(O)=O" KAH SMILES CACTVS 3.341 "C[CH](N)[CH](O)CCC(O)=O" KAH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]([C@@H](CCC(=O)O)O)N" KAH SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(CCC(=O)O)O)N" KAH InChI InChI 1.03 "InChI=1S/C6H13NO3/c1-4(7)5(8)2-3-6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4-,5-/m1/s1" KAH InChIKey InChI 1.03 LUMVYMITQCJEGS-RFZPGFLSSA-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 KAH "SYSTEMATIC NAME" ACDLabs 10.04 "(4R,5R)-5-amino-4-hydroxyhexanoic acid" KAH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4R,5R)-5-amino-4-hydroxy-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 KAH "Create component" 2001-07-09 EBI KAH "Modify descriptor" 2011-06-04 RCSB KAH "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KAH _pdbx_chem_comp_synonyms.name "4-KETO-5-AMINO-HEXANOIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##