data_CHG # _chem_comp.id CHG _chem_comp.name CYCLOHEXYL-GLYCINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H15 N O2" _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 CUC _chem_comp.formula_weight 157.210 _chem_comp.one_letter_code X _chem_comp.three_letter_code CHG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 8KME _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 CHG N N N 0 1 N N N Y Y N 15.553 -15.539 21.710 0.979 1.499 -1.164 N CHG 1 CHG CA CA C 0 1 N N S Y N N 15.023 -16.772 22.340 1.035 0.863 0.159 CA CHG 2 CHG C C C 0 1 N N N Y N Y 16.150 -17.478 23.128 2.128 -0.173 0.173 C CHG 3 CHG O O O 0 1 N N N Y N Y 16.962 -18.312 22.626 2.546 -0.625 -0.868 O CHG 4 CHG C1 C1 C 0 1 N N N N N N 14.564 -17.657 21.345 -0.307 0.193 0.460 C1 CHG 5 CHG C2 C2 C 0 1 N N N N N N 13.245 -17.196 20.789 -1.418 1.246 0.447 C2 CHG 6 CHG C3 C3 C 0 1 N N N N N N 12.901 -18.008 19.630 -2.760 0.575 0.747 C3 CHG 7 CHG C4 C4 C 0 1 N N N N N N 13.979 -17.928 18.645 -3.050 -0.486 -0.316 C4 CHG 8 CHG C5 C5 C 0 1 N N N N N N 15.137 -18.586 19.237 -1.939 -1.538 -0.303 C5 CHG 9 CHG C6 C6 C 0 1 N N N N N N 15.583 -17.791 20.335 -0.597 -0.868 -0.604 C6 CHG 10 CHG OXT OXT O 0 1 N Y N Y N Y 16.395 -16.902 24.477 2.639 -0.595 1.340 OXT CHG 11 CHG H HN H 0 1 N N N Y Y N 15.672 -14.832 22.408 1.831 2.004 -1.359 HN CHG 12 CHG H2 HNA H 0 1 N Y N Y Y N 16.435 -15.736 21.281 0.788 0.819 -1.884 HNA CHG 13 CHG HA HA H 0 1 N N N Y N N 14.198 -16.497 23.014 1.241 1.619 0.917 HA CHG 14 CHG H1 H1 H 0 1 N N N N N N 14.380 -18.652 21.776 -0.266 -0.279 1.442 H1 CHG 15 CHG H2B H2 H 0 1 N N N N N N 12.465 -17.302 21.557 -1.211 2.001 1.204 H2 CHG 16 CHG H2A H2A H 0 1 N N N N N N 13.320 -16.140 20.490 -1.459 1.717 -0.535 H2A CHG 17 CHG H3 H3 H 0 1 N N N N N N 12.765 -19.054 19.942 -2.718 0.104 1.729 H3 CHG 18 CHG H3A H3A H 0 1 N N N N N N 11.967 -17.636 19.184 -3.551 1.325 0.738 H3A CHG 19 CHG H4 H4 H 0 1 N N N N N N 13.685 -18.434 17.713 -4.006 -0.963 -0.102 H4 CHG 20 CHG H4A H4A H 0 1 N N N N N N 14.206 -16.882 18.393 -3.091 -0.014 -1.298 H4A CHG 21 CHG H5 H5 H 0 1 N N N N N N 14.859 -19.590 19.589 -1.898 -2.010 0.679 H5 CHG 22 CHG H5A H5A H 0 1 N N N N N N 15.939 -18.690 18.491 -2.146 -2.294 -1.061 H5A CHG 23 CHG H6 H6 H 0 1 N N N N N N 15.845 -16.790 19.963 -0.639 -0.396 -1.585 H6 CHG 24 CHG H6A H6A H 0 1 N N N N N N 16.453 -18.288 20.788 0.194 -1.618 -0.594 H6A CHG 25 CHG HXT HOXT H 0 0 N Y N Y N Y 17.201 -17.259 24.833 3.339 -1.261 1.298 HOXT CHG 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 CHG N CA SING N N 1 CHG N H SING N N 2 CHG N H2 SING N N 3 CHG C1 CA SING N N 4 CHG CA C SING N N 5 CHG CA HA SING N N 6 CHG O C DOUB N N 7 CHG C OXT SING N N 8 CHG C6 C1 SING N N 9 CHG C2 C1 SING N N 10 CHG C1 H1 SING N N 11 CHG C3 C2 SING N N 12 CHG C2 H2B SING N N 13 CHG C2 H2A SING N N 14 CHG C4 C3 SING N N 15 CHG C3 H3 SING N N 16 CHG C3 H3A SING N N 17 CHG C4 C5 SING N N 18 CHG C4 H4 SING N N 19 CHG C4 H4A SING N N 20 CHG C5 C6 SING N N 21 CHG C5 H5 SING N N 22 CHG C5 H5A SING N N 23 CHG C6 H6 SING N N 24 CHG C6 H6A SING N N 25 CHG OXT HXT SING N N 26 # 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 CHG SMILES ACDLabs 10.04 "O=C(O)C(N)C1CCCCC1" CHG SMILES_CANONICAL CACTVS 3.341 "N[C@@H](C1CCCCC1)C(O)=O" CHG SMILES CACTVS 3.341 "N[CH](C1CCCCC1)C(O)=O" CHG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CCC(CC1)[C@@H](C(=O)O)N" CHG SMILES "OpenEye OEToolkits" 1.5.0 "C1CCC(CC1)C(C(=O)O)N" CHG InChI InChI 1.03 "InChI=1S/C8H15NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h6-7H,1-5,9H2,(H,10,11)/t7-/m0/s1" CHG InChIKey InChI 1.03 WAMWSIDTKSNDCU-ZETCQYMHSA-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 CHG "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-amino(cyclohexyl)ethanoic acid" CHG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-2-cyclohexyl-ethanoic 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 CHG "Create component" 1999-07-08 RCSB CHG "Modify descriptor" 2011-06-04 RCSB CHG "Modify backbone" 2023-11-03 PDBE #