data_11Q # _chem_comp.id 11Q _chem_comp.name "1-(cyclohexylmethyl)-L-proline" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C12 H21 N O2" _chem_comp.mon_nstd_parent_comp_id PRO _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-29 _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 211.301 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 11Q _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 4HAB _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 11Q N N N 0 1 N N N Y Y N 27.544 2.390 46.019 -0.839 -0.586 0.051 N 11Q 1 11Q CA CA C 0 1 N N S Y N N 28.806 1.716 45.684 -2.179 -0.147 -0.415 CA 11Q 2 11Q C C C 0 1 N N N Y N Y 29.331 2.031 44.278 -2.390 1.317 -0.125 C 11Q 3 11Q CB CB C 0 1 N N N N N N 28.474 0.239 45.887 -3.149 -1.016 0.424 CB 11Q 4 11Q O O O 0 1 N N N Y N Y 28.567 2.180 43.323 -1.490 1.976 0.340 O 11Q 5 11Q CX CX C 0 1 N N N N N N 27.707 3.842 46.351 0.198 -0.246 -0.932 CX 11Q 6 11Q C1 C1 C 0 1 N N N N N N 28.344 5.033 45.643 1.579 -0.414 -0.296 C1 11Q 7 11Q C6 C6 C 0 1 N N N N N N 29.551 5.563 46.396 1.749 0.607 0.831 C6 11Q 8 11Q C5 C5 C 0 1 N N N N N N 30.157 6.777 45.687 3.130 0.439 1.467 C5 11Q 9 11Q C4 C4 C 0 1 N N N N N N 29.143 7.900 45.545 4.211 0.664 0.408 C4 11Q 10 11Q C3 C3 C 0 1 N N N N N N 27.936 7.419 44.781 4.041 -0.356 -0.719 C3 11Q 11 11Q C2 C2 C 0 1 N N N N N N 27.346 6.165 45.415 2.660 -0.188 -1.355 C2 11Q 12 11Q CD CD C 0 1 N N N N N N 26.466 1.412 46.253 -0.936 -2.051 0.234 CD 11Q 13 11Q CG CG C 0 1 N N N N N N 27.005 0.170 45.578 -2.418 -2.376 0.500 CG 11Q 14 11Q HA H2 H 0 1 N N N Y N N 29.576 2.004 46.415 -2.303 -0.350 -1.479 H2 11Q 15 11Q H4 H4 H 0 1 N N N N N N 28.674 -0.071 46.923 -3.282 -0.593 1.420 H4 11Q 16 11Q H5 H5 H 0 1 N N N N N N 29.052 -0.393 45.197 -4.110 -1.119 -0.080 H5 11Q 17 11Q H6 H6 H 0 1 N N N N N N 28.237 3.816 47.315 0.112 -0.907 -1.794 H6 11Q 18 11Q H7 H7 H 0 1 N N N N N N 26.671 4.176 46.511 0.069 0.788 -1.253 H7 11Q 19 11Q H8 H8 H 0 1 N N N N N N 28.689 4.689 44.657 1.672 -1.421 0.109 H8 11Q 20 11Q H9 H9 H 0 1 N N N N N N 29.241 5.857 47.409 1.656 1.615 0.426 H9 11Q 21 11Q H10 H10 H 0 1 N N N N N N 30.310 4.770 46.461 0.979 0.447 1.586 H10 11Q 22 11Q H11 H11 H 0 1 N N N N N N 30.497 6.474 44.686 3.251 1.166 2.270 H11 11Q 23 11Q H12 H12 H 0 1 N N N N N N 31.015 7.141 46.271 3.223 -0.568 1.873 H12 11Q 24 11Q H13 H13 H 0 1 N N N N N N 29.604 8.740 45.004 4.117 1.672 0.003 H13 11Q 25 11Q H14 H14 H 0 1 N N N N N N 28.830 8.235 46.545 5.195 0.545 0.862 H14 11Q 26 11Q H15 H15 H 0 1 N N N N N N 28.233 7.192 43.746 4.811 -0.196 -1.474 H15 11Q 27 11Q H16 H16 H 0 1 N N N N N N 27.174 8.212 44.778 4.134 -1.364 -0.313 H16 11Q 28 11Q H17 H17 H 0 1 N N N N N N 26.916 6.444 46.388 2.539 -0.916 -2.158 H17 11Q 29 11Q H18 H18 H 0 1 N N N N N N 26.549 5.791 44.756 2.566 0.819 -1.761 H18 11Q 30 11Q H19 H19 H 0 1 N N N N N N 25.523 1.740 45.790 -0.600 -2.560 -0.669 H19 11Q 31 11Q H20 H20 H 0 1 N N N N N N 26.307 1.244 47.328 -0.327 -2.360 1.083 H20 11Q 32 11Q H21 H21 H 0 1 N N N N N N 26.826 0.198 44.493 -2.536 -2.815 1.490 H21 11Q 33 11Q H22 H22 H 0 1 N N N N N N 26.553 -0.739 46.001 -2.799 -3.053 -0.264 H22 11Q 34 11Q OXT OXT O 0 1 N Y N Y N Y ? ? ? -3.577 1.888 -0.382 OXT 11Q 35 11Q HXT HXT H 0 1 N Y N Y N Y ? ? ? -3.664 2.830 -0.179 HXT 11Q 36 # 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 11Q O C DOUB N N 1 11Q C CA SING N N 2 11Q C3 C2 SING N N 3 11Q C3 C4 SING N N 4 11Q C2 C1 SING N N 5 11Q C4 C5 SING N N 6 11Q CG CB SING N N 7 11Q CG CD SING N N 8 11Q C1 CX SING N N 9 11Q C1 C6 SING N N 10 11Q CA CB SING N N 11 11Q CA N SING N N 12 11Q C5 C6 SING N N 13 11Q N CD SING N N 14 11Q N CX SING N N 15 11Q CA HA SING N N 16 11Q CB H4 SING N N 17 11Q CB H5 SING N N 18 11Q CX H6 SING N N 19 11Q CX H7 SING N N 20 11Q C1 H8 SING N N 21 11Q C6 H9 SING N N 22 11Q C6 H10 SING N N 23 11Q C5 H11 SING N N 24 11Q C5 H12 SING N N 25 11Q C4 H13 SING N N 26 11Q C4 H14 SING N N 27 11Q C3 H15 SING N N 28 11Q C3 H16 SING N N 29 11Q C2 H17 SING N N 30 11Q C2 H18 SING N N 31 11Q CD H19 SING N N 32 11Q CD H20 SING N N 33 11Q CG H21 SING N N 34 11Q CG H22 SING N N 35 11Q C OXT SING N N 36 11Q OXT HXT SING N N 37 # 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 11Q SMILES ACDLabs 12.01 "O=C(O)C2N(CC1CCCCC1)CCC2" 11Q InChI InChI 1.03 "InChI=1S/C12H21NO2/c14-12(15)11-7-4-8-13(11)9-10-5-2-1-3-6-10/h10-11H,1-9H2,(H,14,15)/t11-/m0/s1" 11Q InChIKey InChI 1.03 XRYRJXQJSTWFDB-NSHDSACASA-N 11Q SMILES_CANONICAL CACTVS 3.370 "OC(=O)[C@@H]1CCCN1CC2CCCCC2" 11Q SMILES CACTVS 3.370 "OC(=O)[CH]1CCCN1CC2CCCCC2" 11Q SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1CCC(CC1)CN2CCC[C@H]2C(=O)O" 11Q SMILES "OpenEye OEToolkits" 1.7.6 "C1CCC(CC1)CN2CCCC2C(=O)O" # 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 11Q "SYSTEMATIC NAME" ACDLabs 12.01 "1-(cyclohexylmethyl)-L-proline" 11Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-1-(cyclohexylmethyl)pyrrolidine-2-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 11Q "Create component" 2012-09-29 RCSB 11Q "Initial release" 2013-04-03 RCSB 11Q "Modify internal type" 2022-12-13 RCSB 11Q "Modify backbone" 2023-11-03 PDBE #