data_AHH # _chem_comp.id AHH _chem_comp.name "AMINO-HYDROXYHEPTANOIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H15 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2023-11-03 _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 161.199 _chem_comp.one_letter_code X _chem_comp.three_letter_code AHH _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 ? _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 AHH N N N 0 1 N N N Y Y N -8.641 -1.226 13.726 -0.384 1.402 -0.162 N AHH 1 AHH CA CA C 0 1 N N R Y N N -8.806 -0.226 14.828 -0.320 -0.063 -0.091 CA AHH 2 AHH CB CB C 0 1 N N N N N N -10.062 0.641 14.600 0.393 -0.481 1.195 CB AHH 3 AHH CG CG C 0 1 N N N N N N -11.364 -0.063 14.914 -0.377 0.054 2.403 CG AHH 4 AHH O1 O1 O 0 1 N N N N N N -6.350 0.140 14.606 1.775 -0.065 -1.294 O1 AHH 5 AHH O O2 O 0 1 N N N Y N Y -7.331 1.104 17.106 0.321 0.493 -3.382 O2 AHH 6 AHH CD CD C 0 1 N N N N N N -12.550 0.664 14.289 0.336 -0.363 3.690 CD AHH 7 AHH CE CE C 0 1 N N N N N N -13.854 -0.014 14.646 -0.434 0.172 4.898 CE AHH 8 AHH C1 C1 C 0 1 N N S Y N N -7.622 0.749 14.785 0.450 -0.599 -1.299 C1 AHH 9 AHH C C2 C 0 1 N N N Y N Y -7.653 1.616 16.018 -0.252 -0.188 -2.566 C2 AHH 10 AHH OXT O3 O 0 1 N Y N Y N Y -8.083 2.836 15.920 -1.517 -0.578 -2.790 O3 AHH 11 AHH H HN1 H 0 1 N N N Y Y N -7.810 -1.799 13.876 -0.765 1.632 -1.067 HN1 AHH 12 AHH H2 HN2 H 0 1 N N N Y Y N -8.628 -0.778 12.809 0.568 1.734 -0.155 HN2 AHH 13 AHH HA HCA1 H 0 0 N N N Y N N -8.877 -0.784 15.790 -1.331 -0.471 -0.095 HCA1 AHH 14 AHH HCB1 HCB1 H 0 0 N N N N N N -9.986 1.595 15.170 1.403 -0.074 1.199 HCB1 AHH 15 AHH HCB2 HCB2 H 0 0 N N N N N N -10.075 1.042 13.560 0.440 -1.569 1.248 HCB2 AHH 16 AHH HCG1 HCG1 H 0 0 N N N N N N -11.333 -1.135 14.609 -1.388 -0.353 2.400 HCG1 AHH 17 AHH HCG2 HCG2 H 0 0 N N N N N N -11.500 -0.201 16.012 -0.424 1.141 2.351 HCG2 AHH 18 AHH HO11 HO11 H 0 0 N N N N N N -5.616 0.743 14.579 1.688 0.896 -1.341 HO11 AHH 19 AHH HCD1 HCD1 H 0 0 N N N N N N -12.560 1.744 14.563 1.346 0.044 3.694 HCD1 AHH 20 AHH HCD2 HCD2 H 0 0 N N N N N N -12.431 0.770 13.185 0.383 -1.451 3.743 HCD2 AHH 21 AHH HCE1 HCE1 H 0 0 N N N N N N -14.721 0.517 14.189 0.073 -0.125 5.815 HCE1 AHH 22 AHH HCE2 HCE2 H 0 0 N N N N N N -13.843 -1.094 14.371 -0.481 1.259 4.846 HCE2 AHH 23 AHH HCE3 HCE3 H 0 0 N N N N N N -13.972 -0.120 15.749 -1.445 -0.235 4.895 HCE3 AHH 24 AHH HC11 HC11 H 0 0 N N N Y N N -7.752 1.371 13.868 0.497 -1.687 -1.246 HC11 AHH 25 AHH HXT HO31 H 0 0 N Y N Y N Y -8.328 3.226 15.089 -1.968 -0.314 -3.603 HO31 AHH 26 # 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 AHH N CA SING N N 1 AHH N H SING N N 2 AHH N H2 SING N N 3 AHH CA CB SING N N 4 AHH CA C1 SING N N 5 AHH CA HA SING N N 6 AHH CB CG SING N N 7 AHH CB HCB1 SING N N 8 AHH CB HCB2 SING N N 9 AHH CG CD SING N N 10 AHH CG HCG1 SING N N 11 AHH CG HCG2 SING N N 12 AHH O1 C1 SING N N 13 AHH O1 HO11 SING N N 14 AHH O C DOUB N N 15 AHH CD CE SING N N 16 AHH CD HCD1 SING N N 17 AHH CD HCD2 SING N N 18 AHH CE HCE1 SING N N 19 AHH CE HCE2 SING N N 20 AHH CE HCE3 SING N N 21 AHH C1 C SING N N 22 AHH C1 HC11 SING N N 23 AHH C OXT SING N N 24 AHH OXT HXT SING N N 25 # 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 AHH SMILES ACDLabs 10.04 "O=C(O)C(O)C(N)CCCC" AHH SMILES_CANONICAL CACTVS 3.341 "CCCC[C@@H](N)[C@H](O)C(O)=O" AHH SMILES CACTVS 3.341 "CCCC[CH](N)[CH](O)C(O)=O" AHH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCC[C@H]([C@@H](C(=O)O)O)N" AHH SMILES "OpenEye OEToolkits" 1.5.0 "CCCCC(C(C(=O)O)O)N" AHH InChI InChI 1.03 "InChI=1S/C7H15NO3/c1-2-3-4-5(8)6(9)7(10)11/h5-6,9H,2-4,8H2,1H3,(H,10,11)/t5-,6+/m1/s1" AHH InChIKey InChI 1.03 OLXJKXTUQZYCKF-RITPCOANSA-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 AHH "SYSTEMATIC NAME" ACDLabs 10.04 "(2S,3R)-3-amino-2-hydroxyheptanoic acid" AHH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R)-3-amino-2-hydroxy-heptanoic 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 AHH "Create component" 1999-07-08 RCSB AHH "Modify descriptor" 2011-06-04 RCSB AHH "Modify backbone" 2023-11-03 PDBE #