data_HTI # _chem_comp.id HTI _chem_comp.name "(4S)-4-{[(2S)-2-AMINO-3-OXOPROPYL]SULFANYL}-L-HOMOSERINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H14 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-03-04 _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 238.261 _chem_comp.one_letter_code C _chem_comp.three_letter_code HTI _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1NWH _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.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 HTI N N N 0 1 N N N 24.843 15.533 67.671 -2.648 2.299 -0.268 N HTI 1 HTI CA CA C 0 1 N N R 23.883 14.966 68.591 -1.899 1.088 -0.492 CA HTI 2 HTI CB CB C 0 1 N N N 24.063 13.477 68.803 -0.568 1.090 0.265 CB HTI 3 HTI S S S 0 1 N N N 25.656 13.093 69.542 -0.753 1.024 2.065 S HTI 4 HTI CAH CAH C 0 1 N N R 26.574 12.479 68.091 1.001 1.043 2.577 CAH HTI 5 HTI OAI OAI O 0 1 N N N 26.985 13.575 67.277 1.682 -0.118 2.098 OAI HTI 6 HTI CAJ CAJ C 0 1 N N N 27.791 11.665 68.538 1.813 2.276 2.141 CAJ HTI 7 HTI CAK CAK C 0 1 N N S 28.717 12.532 69.405 1.356 3.658 2.636 CAK HTI 8 HTI NAL NAL N 0 1 N N N 29.748 13.142 68.556 2.268 4.718 2.206 NAL HTI 9 HTI CAM CAM C 0 1 N N N 29.393 11.652 70.457 1.185 3.754 4.141 CAM HTI 10 HTI OAN OAN O 0 1 N N N 30.621 11.441 70.335 -0.082 3.452 4.530 OAN HTI 11 HTI OAO OAO O 0 1 N N N 28.658 11.213 71.367 2.055 4.085 4.936 OAO HTI 12 HTI C C C 0 1 N N N 23.456 15.716 69.851 -2.727 -0.153 -0.204 C HTI 13 HTI O O O 0 1 N N N 22.266 15.958 70.047 -3.856 -0.123 0.270 O HTI 14 HTI OXT OXT O 0 1 N Y N ? ? ? -2.086 -1.307 -0.509 OXT HTI 15 HTI H 1HN H 0 1 N N N 24.721 16.535 67.528 -2.364 3.142 -0.737 H HTI 16 HTI H2 2HN H 0 1 N Y N 24.828 15.036 66.780 -3.303 2.333 0.495 H2 HTI 17 HTI HA HA H 0 1 N N N 22.961 15.148 67.989 -1.693 1.072 -1.569 HA HTI 18 HTI HB2 1HB H 0 1 N N N 23.225 13.048 69.400 -0.006 1.999 0.028 HB2 HTI 19 HTI HB3 2HB H 0 1 N N N 23.909 12.911 67.854 0.044 0.233 -0.036 HB3 HTI 20 HTI HAH HAH H 0 1 N N N 25.904 11.816 67.494 1.011 0.972 3.669 HAH HTI 21 HTI HAI HAI H 0 1 N N N 27.463 13.255 66.521 1.104 -0.876 2.288 HAI HTI 22 HTI HAJ1 1HAJ H 0 0 N N N 27.495 10.723 69.056 1.916 2.277 1.048 HAJ1 HTI 23 HTI HAJ2 2HAJ H 0 0 N N N 28.331 11.213 67.673 2.841 2.123 2.503 HAJ2 HTI 24 HTI HAK HAK H 0 1 N N N 28.120 13.329 69.905 0.375 3.880 2.196 HAK HTI 25 HTI HAL1 1HAL H 0 0 N N N 30.362 13.717 69.131 2.150 5.625 2.602 HAL1 HTI 26 HTI HAL2 2HAL H 0 0 N N N 29.347 13.664 67.776 2.828 4.553 1.400 HAL2 HTI 27 HTI HAN HAN H 0 1 N N N 31.041 10.894 70.989 -0.253 3.517 5.494 HAN HTI 28 HTI HXT HXT H 0 1 N Y N -0.266 0.467 0.784 -2.633 -2.095 -0.305 HXT HTI 29 # 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 HTI N CA SING N N 1 HTI N H SING N N 2 HTI N H2 SING N N 3 HTI CA CB SING N N 4 HTI CA C SING N N 5 HTI CA HA SING N N 6 HTI CB S SING N N 7 HTI CB HB2 SING N N 8 HTI CB HB3 SING N N 9 HTI S CAH SING N N 10 HTI CAH OAI SING N N 11 HTI CAH CAJ SING N N 12 HTI CAH HAH SING N N 13 HTI OAI HAI SING N N 14 HTI CAJ CAK SING N N 15 HTI CAJ HAJ1 SING N N 16 HTI CAJ HAJ2 SING N N 17 HTI CAK NAL SING N N 18 HTI CAK CAM SING N N 19 HTI CAK HAK SING N N 20 HTI NAL HAL1 SING N N 21 HTI NAL HAL2 SING N N 22 HTI CAM OAN SING N N 23 HTI CAM OAO DOUB N N 24 HTI OAN HAN SING N N 25 HTI C O DOUB N N 26 HTI C OXT SING N N 27 HTI OXT HXT SING N N 28 # 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 HTI SMILES ACDLabs 10.04 "O=C(O)C(N)CSC(O)CC(C(=O)O)N" HTI SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CS[C@@H](O)C[C@H](N)C(O)=O)C(O)=O" HTI SMILES CACTVS 3.341 "N[CH](CS[CH](O)C[CH](N)C(O)=O)C(O)=O" HTI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)[C@H](O)SC[C@@H](C(=O)O)N" HTI SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)C(O)SCC(C(=O)O)N" HTI InChI InChI 1.03 "InChI=1S/C7H14N2O5S/c8-3(6(11)12)1-5(10)15-2-4(9)7(13)14/h3-5,10H,1-2,8-9H2,(H,11,12)(H,13,14)/t3-,4-,5+/m0/s1" HTI InChIKey InChI 1.03 ZGWOKDWPXPPFGS-VAYJURFESA-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 HTI "SYSTEMATIC NAME" ACDLabs 10.04 "(4R)-4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-L-homoserine" HTI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,4R)-2-amino-4-[(2R)-2-amino-3-hydroxy-3-oxo-propyl]sulfanyl-4-hydroxy-butanoic 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 HTI "Create component" 2003-03-04 RCSB HTI "Modify descriptor" 2011-06-04 RCSB #