data_AHY # _chem_comp.id AHY _chem_comp.name "(2S,3R)-3-AMINO-2-HYDROXYDECANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H21 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-11-06 _chem_comp.pdbx_modified_date 2012-08-30 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 203.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AHY _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 2J9A _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 AHY C10 C10 C 0 1 N N N 56.186 53.380 22.603 7.784 9.433 -1.481 C10 AHY 1 AHY C9 C9 C 0 1 N N N 57.197 54.535 22.725 8.661 8.219 -1.221 C9 AHY 2 AHY C8 C8 C 0 1 N N N 58.677 54.113 22.514 8.001 7.252 -0.238 C8 AHY 3 AHY C7 C7 C 0 1 N N N 58.963 53.683 21.056 8.872 6.015 -0.005 C7 AHY 4 AHY C6 C6 C 0 1 N N N 60.471 53.841 20.738 8.191 5.030 0.948 C6 AHY 5 AHY C5 C5 C 0 1 N N N 60.749 53.423 19.279 9.023 3.772 1.225 C5 AHY 6 AHY C4 C4 C 0 1 N N N 62.175 53.731 18.878 8.297 2.749 2.106 C4 AHY 7 AHY C3 C3 C 0 1 N N R 62.560 53.051 17.541 9.056 1.433 2.385 C3 AHY 8 AHY N3 N3 N 0 1 N N N 61.761 53.632 16.405 10.370 1.719 2.971 N3 AHY 9 AHY C2 C2 C 0 1 N N R 64.031 53.364 17.241 8.267 0.437 3.259 C2 AHY 10 AHY OH2 OH2 O 0 1 N N N 64.396 52.906 15.963 9.000 -0.766 3.441 OH2 AHY 11 AHY C1 C1 C 0 1 N N N 64.987 52.595 18.151 6.928 0.073 2.641 C1 AHY 12 AHY O O O 0 1 N N N 64.789 51.413 18.394 6.753 -0.838 1.842 O AHY 13 AHY OXT OXT O 0 1 N Y N 65.987 53.317 18.599 5.929 0.893 3.057 OXT AHY 14 AHY H101 1H10 H 0 0 N N N 56.457 52.550 23.296 6.821 9.137 -1.909 H101 AHY 15 AHY H102 2H10 H 0 0 N N N 56.307 52.858 21.625 7.593 9.985 -0.555 H102 AHY 16 AHY H103 3H10 H 0 0 N N N 55.124 53.683 22.754 8.274 10.112 -2.186 H103 AHY 17 AHY H9C1 1H9C H 0 0 N N N 57.076 55.057 23.703 8.858 7.708 -2.170 H9C1 AHY 18 AHY H9C2 2H9C H 0 0 N N N 56.926 55.365 22.032 9.627 8.552 -0.824 H9C2 AHY 19 AHY H8C1 1H8C H 0 0 N N N 58.975 53.316 23.235 7.824 7.762 0.717 H8C1 AHY 20 AHY H8C2 2H8C H 0 0 N N N 59.376 54.918 22.841 7.023 6.945 -0.627 H8C2 AHY 21 AHY H7C1 1H7C H 0 0 N N N 58.323 54.233 20.326 9.837 6.332 0.406 H7C1 AHY 22 AHY H7C2 2H7C H 0 0 N N N 58.599 52.650 20.847 9.072 5.521 -0.963 H7C2 AHY 23 AHY H6C1 1H6C H 0 0 N N N 61.111 53.284 21.461 7.236 4.715 0.509 H6C1 AHY 24 AHY H6C2 2H6C H 0 0 N N N 60.838 54.871 20.955 7.953 5.531 1.894 H6C2 AHY 25 AHY H5C1 1H5C H 0 0 N N N 60.018 53.885 18.575 9.978 4.062 1.678 H5C1 AHY 26 AHY H5C2 2H5C H 0 0 N N N 60.499 52.350 19.107 9.251 3.317 0.255 H5C2 AHY 27 AHY H4C1 1H4C H 0 0 N N N 62.891 53.463 19.690 8.056 3.207 3.073 H4C1 AHY 28 AHY H4C2 2H4C H 0 0 N N N 62.356 54.830 18.840 7.333 2.503 1.641 H4C2 AHY 29 AHY H3 H3 H 0 1 N N N 62.369 51.956 17.633 9.235 0.972 1.406 H3 AHY 30 AHY H3N1 1H3N H 0 0 N N N 61.855 54.646 16.355 10.418 2.405 3.689 H3N1 AHY 31 AHY H3N2 2H3N H 0 0 N N N 62.015 53.184 15.524 11.173 1.375 2.496 H3N2 AHY 32 AHY HXT HXT H 0 1 N N N 66.545 52.780 19.149 5.047 0.704 2.672 HXT AHY 33 AHY H2O H2O H 0 1 N N N 64.478 53.646 15.373 9.937 -0.517 3.504 H2O AHY 34 AHY H2 H2 H 0 1 N N N 64.109 54.454 17.365 8.080 0.859 4.253 H2 AHY 35 # 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 AHY C10 C9 SING N N 1 AHY C10 H101 SING N N 2 AHY C10 H102 SING N N 3 AHY C10 H103 SING N N 4 AHY C9 C8 SING N N 5 AHY C9 H9C1 SING N N 6 AHY C9 H9C2 SING N N 7 AHY C8 C7 SING N N 8 AHY C8 H8C1 SING N N 9 AHY C8 H8C2 SING N N 10 AHY C7 C6 SING N N 11 AHY C7 H7C1 SING N N 12 AHY C7 H7C2 SING N N 13 AHY C6 C5 SING N N 14 AHY C6 H6C1 SING N N 15 AHY C6 H6C2 SING N N 16 AHY C5 C4 SING N N 17 AHY C5 H5C1 SING N N 18 AHY C5 H5C2 SING N N 19 AHY C4 C3 SING N N 20 AHY C4 H4C1 SING N N 21 AHY C4 H4C2 SING N N 22 AHY C3 H3 SING N N 23 AHY C3 N3 SING N N 24 AHY C3 C2 SING N N 25 AHY N3 H3N1 SING N N 26 AHY N3 H3N2 SING N N 27 AHY C2 H2 SING N N 28 AHY C2 OH2 SING N N 29 AHY C2 C1 SING N N 30 AHY OH2 H2O SING N N 31 AHY C1 O DOUB N N 32 AHY C1 OXT SING N N 33 AHY OXT HXT SING N N 34 # 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 AHY SMILES ACDLabs 10.04 "O=C(O)C(O)C(N)CCCCCCC" AHY SMILES_CANONICAL CACTVS 3.341 "CCCCCCC[C@@H](N)[C@H](O)C(O)=O" AHY SMILES CACTVS 3.341 "CCCCCCC[CH](N)[CH](O)C(O)=O" AHY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCC[C@H]([C@@H](C(=O)O)O)N" AHY SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCC(C(C(=O)O)O)N" AHY InChI InChI 1.03 "InChI=1S/C10H21NO3/c1-2-3-4-5-6-7-8(11)9(12)10(13)14/h8-9,12H,2-7,11H2,1H3,(H,13,14)/t8-,9+/m1/s1" AHY InChIKey InChI 1.03 CZHBZYFMCYCASB-BDAKNGLRSA-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 AHY "SYSTEMATIC NAME" ACDLabs 10.04 "(2S,3R)-3-amino-2-hydroxydecanoic acid" AHY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R)-3-amino-2-hydroxy-decanoic 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 AHY "Create component" 2006-11-06 EBI AHY "Modify descriptor" 2011-06-04 RCSB AHY "Modify leaving atom flag" 2012-08-30 EBI #