data_ZAL # _chem_comp.id ZAL _chem_comp.name 3-cyclohexyl-D-alanine _chem_comp.type "D-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H17 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-26 _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 171.237 _chem_comp.one_letter_code A _chem_comp.three_letter_code ZAL _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 1HBT _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 ZAL C1 C1 C 0 1 N N N N N N 19.447 14.936 24.596 0.945 0.364 -0.009 C1 ZAL 1 ZAL C2 C2 C 0 1 N N N N N N 19.791 15.270 26.054 1.357 -1.077 0.301 C2 ZAL 2 ZAL C3 C3 C 0 1 N N N N N N 21.198 15.822 26.185 2.766 -1.088 0.895 C3 ZAL 3 ZAL C4 C4 C 0 1 N N N N N N 22.220 14.849 25.612 3.749 -0.482 -0.109 C4 ZAL 4 ZAL C5 C5 C 0 1 N N N N N N 21.879 14.465 24.174 3.337 0.959 -0.418 C5 ZAL 5 ZAL C6 C6 C 0 1 N N N N N N 20.459 13.910 24.072 1.928 0.970 -1.013 C6 ZAL 6 ZAL N N N 0 1 N N N Y Y N 16.247 13.520 23.035 -1.490 0.854 1.568 N ZAL 7 ZAL CA CA C 0 1 N N R Y N N 17.569 14.236 23.048 -1.467 -0.099 0.451 CA ZAL 8 ZAL CB CB C 0 1 N N N N N N 18.004 14.395 24.520 -0.464 0.375 -0.604 CB ZAL 9 ZAL C C C 0 1 N N N Y N Y 17.326 15.617 22.392 -2.839 -0.186 -0.165 C ZAL 10 ZAL O O O 0 1 N N N Y N Y 16.313 16.255 22.665 -3.639 0.701 0.015 O ZAL 11 ZAL H1 H1 H 0 1 N N N N N N 19.504 15.837 23.968 0.957 0.950 0.910 H1 ZAL 12 ZAL H2B H2 H 0 1 N N N N N N 19.080 16.024 26.421 0.657 -1.509 1.016 H2 ZAL 13 ZAL H2A H2A H 0 1 N N N N N N 19.728 14.344 26.644 1.345 -1.663 -0.618 H2A ZAL 14 ZAL H3 H3 H 0 1 N N N N N N 21.262 16.773 25.636 2.778 -0.502 1.814 H3 ZAL 15 ZAL H3A H3A H 0 1 N N N N N N 21.418 15.975 27.252 3.060 -2.115 1.116 H3A ZAL 16 ZAL H4 H4 H 0 1 N N N N N N 23.211 15.326 25.627 4.753 -0.490 0.315 H4 ZAL 17 ZAL H4A H4A H 0 1 N N N N N N 22.213 13.936 26.226 3.737 -1.068 -1.028 H4A ZAL 18 ZAL H5 H5 H 0 1 N N N N N N 21.959 15.359 23.538 3.348 1.545 0.501 H5 ZAL 19 ZAL H5A H5A H 0 1 N N N N N N 22.583 13.686 23.844 4.037 1.391 -1.133 H5A ZAL 20 ZAL H6 H6 H 0 1 N N N N N N 20.386 12.991 24.672 1.916 0.384 -1.932 H6 ZAL 21 ZAL H6A H6A H 0 1 N N N N N N 20.235 13.692 23.017 1.634 1.997 -1.233 H6A ZAL 22 ZAL H HN H 0 1 N N N Y Y N 15.944 13.361 23.975 -1.762 1.773 1.253 HN ZAL 23 ZAL H2 HNA H 0 1 N Y N Y Y N 15.570 14.079 22.557 -2.096 0.530 2.307 HNA ZAL 24 ZAL HA HA H 0 1 N N N Y N N 18.357 13.694 22.504 -1.170 -1.082 0.818 HA ZAL 25 ZAL HB HB H 0 1 N N N N N N 17.958 13.416 25.019 -0.718 1.388 -0.917 HB ZAL 26 ZAL HBA HBA H 0 1 N N N N N N 17.328 15.105 25.019 -0.500 -0.292 -1.465 HBA ZAL 27 ZAL OXT OXT O 0 1 N Y N Y N Y 18.280 16.149 21.469 -3.174 -1.250 -0.913 O2 ZAL 28 ZAL HXT HXT H 0 1 N Y N Y N Y 17.984 16.997 21.160 -4.066 -1.260 -1.286 H17 ZAL 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 ZAL C1 C2 SING N N 1 ZAL C1 C6 SING N N 2 ZAL C1 CB SING N N 3 ZAL C1 H1 SING N N 4 ZAL C2 C3 SING N N 5 ZAL C2 H2B SING N N 6 ZAL C2 H2A SING N N 7 ZAL C3 C4 SING N N 8 ZAL C3 H3 SING N N 9 ZAL C3 H3A SING N N 10 ZAL C4 C5 SING N N 11 ZAL C4 H4 SING N N 12 ZAL C4 H4A SING N N 13 ZAL C5 C6 SING N N 14 ZAL C5 H5 SING N N 15 ZAL C5 H5A SING N N 16 ZAL C6 H6 SING N N 17 ZAL C6 H6A SING N N 18 ZAL N CA SING N N 19 ZAL N H SING N N 20 ZAL N H2 SING N N 21 ZAL CA CB SING N N 22 ZAL CA C SING N N 23 ZAL CA HA SING N N 24 ZAL CB HB SING N N 25 ZAL CB HBA SING N N 26 ZAL C O DOUB N N 27 ZAL C OXT SING N N 28 ZAL OXT HXT SING N N 29 # 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 ZAL SMILES ACDLabs 10.04 "O=C(O)C(N)CC1CCCCC1" ZAL SMILES_CANONICAL CACTVS 3.341 "N[C@H](CC1CCCCC1)C(O)=O" ZAL SMILES CACTVS 3.341 "N[CH](CC1CCCCC1)C(O)=O" ZAL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CCC(CC1)C[C@H](C(=O)O)N" ZAL SMILES "OpenEye OEToolkits" 1.5.0 "C1CCC(CC1)CC(C(=O)O)N" ZAL InChI InChI 1.03 "InChI=1S/C9H17NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12)/t8-/m1/s1" ZAL InChIKey InChI 1.03 ORQXBVXKBGUSBA-MRVPVSSYSA-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 ZAL "SYSTEMATIC NAME" ACDLabs 10.04 3-cyclohexyl-D-alanine ZAL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-cyclohexyl-propanoic 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 ZAL "Create component" 2009-01-26 RCSB ZAL "Modify descriptor" 2011-06-04 RCSB ZAL "Modify backbone" 2023-11-03 PDBE #