data_02K # _chem_comp.id 02K _chem_comp.name "1-aminocyclohexanecarboxylic acid" _chem_comp.type "PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-15 _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 143.184 _chem_comp.one_letter_code A _chem_comp.three_letter_code 02K _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3S8O _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 02K O O O 0 1 N N N Y N Y 7.963 -5.688 4.719 -2.015 1.202 -0.719 O 02K 1 02K CD CD C 0 1 N N N N N N 3.917 -8.102 3.288 2.601 0.175 -0.451 CD 02K 2 02K CG CG C 0 1 N N N N N N 5.038 -9.139 3.564 1.867 -1.161 -0.581 CG 02K 3 02K CE CE C 0 1 N N N N N N 4.452 -7.018 2.333 1.952 1.007 0.658 CE 02K 4 02K CB CB C 0 1 N N N N N N 6.324 -8.490 4.174 0.399 -0.905 -0.928 CB 02K 5 02K CH CH C 0 1 N N N N N N 5.754 -6.399 2.875 0.484 1.263 0.311 CH 02K 6 02K N N N 0 1 N N N Y Y N 7.364 -7.949 1.991 -0.167 -0.804 1.452 N 02K 7 02K C C C 0 1 N N N Y N Y 8.074 -6.730 4.004 -1.696 0.179 -0.161 C 02K 8 02K CA CA C 0 1 N N N Y N N 6.876 -7.385 3.255 -0.250 -0.073 0.180 CA 02K 9 02K HAP HAP H 0 1 N N N N N N 3.605 -7.637 4.235 3.646 -0.007 -0.204 HAP 02K 10 02K HAPA HAPA H 0 0 N N N N N N 3.055 -8.606 2.827 2.539 0.717 -1.395 HAPA 02K 11 02K HAQ HAQ H 0 1 N N N N N N 4.654 -9.884 4.276 2.329 -1.753 -1.371 HAQ 02K 12 02K HAQA HAQA H 0 0 N N N N N N 5.309 -9.619 2.612 1.928 -1.703 0.362 HAQA 02K 13 02K HAR HAR H 0 1 N N N N N N 4.654 -7.473 1.352 2.013 0.465 1.601 HAR 02K 14 02K HARA HARA H 0 0 N N N N N N 3.695 -6.226 2.231 2.475 1.959 0.750 HARA 02K 15 02K HB1 HB1 H 0 1 N N N N N N 6.073 -8.050 5.150 0.338 -0.363 -1.872 HB1 02K 16 02K HB2 HB2 H 0 1 N N N N N N 7.092 -9.268 4.298 -0.124 -1.857 -1.021 HB2 02K 17 02K HAT HAT H 0 1 N N N N N N 6.152 -5.739 2.090 0.022 1.855 1.101 HAT 02K 18 02K HATA HATA H 0 0 N N N N N N 5.493 -5.836 3.784 0.423 1.805 -0.633 HATA 02K 19 02K H H H 0 1 N N N Y Y N 7.717 -7.214 1.412 -0.644 -1.690 1.392 H 02K 20 02K OXT OXT O 0 1 N Y N Y N Y ? ? ? -2.628 -0.734 0.154 OXT 02K 21 02K HXT HXT H 0 1 N Y N Y N Y ? ? ? -3.543 -0.527 -0.085 HXT 02K 22 02K H2 H2 H 0 1 N Y N Y Y N 8.095 -8.605 2.179 0.793 -0.928 1.736 H2 02K 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 02K C O DOUB N N 1 02K CE CD SING N N 2 02K CD CG SING N N 3 02K CD HAP SING N N 4 02K CD HAPA SING N N 5 02K CG CB SING N N 6 02K CG HAQ SING N N 7 02K CG HAQA SING N N 8 02K CE CH SING N N 9 02K CE HAR SING N N 10 02K CE HARA SING N N 11 02K CA CB SING N N 12 02K CB HB1 SING N N 13 02K CB HB2 SING N N 14 02K CH CA SING N N 15 02K CH HAT SING N N 16 02K CH HATA SING N N 17 02K N CA SING N N 18 02K N H SING N N 19 02K CA C SING N N 20 02K C OXT SING N N 21 02K OXT HXT SING N N 22 02K N H2 SING N N 23 # 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 02K SMILES ACDLabs 12.01 "O=C(O)C1(N)CCCCC1" 02K InChI InChI 1.03 "InChI=1S/C7H13NO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5,8H2,(H,9,10)" 02K InChIKey InChI 1.03 WOXWUZCRWJWTRT-UHFFFAOYSA-N 02K SMILES_CANONICAL CACTVS 3.370 "NC1(CCCCC1)C(O)=O" 02K SMILES CACTVS 3.370 "NC1(CCCCC1)C(O)=O" 02K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C1CCC(CC1)(C(=O)O)N" 02K SMILES "OpenEye OEToolkits" 1.7.2 "C1CCC(CC1)(C(=O)O)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 02K "SYSTEMATIC NAME" ACDLabs 12.01 "1-aminocyclohexanecarboxylic acid" 02K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "1-azanylcyclohexane-1-carboxylic 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 02K "Create component" 2011-06-15 RCSB 02K "Modify linking type" 2011-06-16 RCSB 02K "Modify backbone" 2023-11-03 PDBE #