data_2YC # _chem_comp.id 2YC _chem_comp.name "N~6~-{[(2S,3S)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}-L-lysine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C12 H21 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-14 _chem_comp.pdbx_modified_date 2014-04-22 _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 255.313 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2YC _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 4Q3A _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.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 2YC O2 O2 O 0 1 N Y N 12.528 42.846 -16.369 -6.295 -0.263 -1.525 O2 2YC 1 2YC C6 C6 C 0 1 N N N 11.800 41.998 -16.900 -5.879 -0.322 -0.250 C6 2YC 2 2YC O1 O1 O 0 1 N N N 12.158 41.440 -18.063 -6.462 -1.022 0.544 O1 2YC 3 2YC C5 C5 C 0 1 N N S 10.504 41.587 -16.262 -4.685 0.485 0.191 C5 2YC 4 2YC N1 N1 N 0 1 N N N 10.585 41.727 -14.822 -4.712 0.640 1.651 N1 2YC 5 2YC C4 C4 C 0 1 N N N 9.363 42.439 -16.801 -3.401 -0.238 -0.221 C4 2YC 6 2YC C3 C3 C 0 1 N N N 8.027 42.115 -16.142 -2.193 0.638 0.114 C3 2YC 7 2YC C2 C2 C 0 1 N N N 6.906 42.870 -16.822 -0.909 -0.085 -0.298 C2 2YC 8 2YC C1 C1 C 0 1 N N N 5.538 42.382 -16.378 0.300 0.791 0.038 C1 2YC 9 2YC N N N 0 1 N N N 4.463 43.237 -16.845 1.530 0.100 -0.357 N 2YC 10 2YC C C C 0 1 N N N 3.767 42.930 -17.945 2.727 0.685 -0.156 C 2YC 11 2YC O O O 0 1 N N N 4.004 41.921 -18.592 2.786 1.785 0.352 O 2YC 12 2YC C7 C7 C 0 1 N N S 2.677 43.867 -18.403 3.991 -0.027 -0.562 C7 2YC 13 2YC C10 C10 C 0 1 N N S 3.171 44.758 -19.544 4.423 -1.025 0.537 C10 2YC 14 2YC C11 C11 C 0 1 N N N 2.112 44.961 -20.623 3.993 -2.451 0.188 C11 2YC 15 2YC C9 C9 C 0 1 N N N 3.590 46.076 -18.907 5.963 -0.876 0.478 C9 2YC 16 2YC C8 C8 C 0 1 N N N 2.860 45.986 -17.604 6.168 0.498 -0.122 C8 2YC 17 2YC N2 N2 N 0 1 N N N 2.344 44.852 -17.393 5.101 0.927 -0.668 N2 2YC 18 2YC H1 H1 H 0 1 N N N 13.296 42.987 -16.909 -7.066 -0.798 -1.761 H1 2YC 19 2YC H2 H2 H 0 1 N Y N 10.303 40.536 -16.516 -4.716 1.467 -0.280 H2 2YC 20 2YC H3 H3 H 0 1 N N N 9.717 41.450 -14.410 -5.518 1.171 1.944 H3 2YC 21 2YC H4 H4 H 0 1 N N N 11.320 41.146 -14.472 -4.684 -0.257 2.111 H4 2YC 22 2YC H6 H6 H 0 1 N N N 9.598 43.498 -16.619 -3.326 -1.182 0.318 H6 2YC 23 2YC H7 H7 H 0 1 N N N 9.274 42.264 -17.883 -3.422 -0.433 -1.294 H7 2YC 24 2YC H8 H8 H 0 1 N N N 8.067 42.403 -15.081 -2.267 1.582 -0.425 H8 2YC 25 2YC H9 H9 H 0 1 N N N 7.836 41.035 -16.221 -2.172 0.833 1.186 H9 2YC 26 2YC H10 H10 H 0 1 N N N 6.995 42.734 -17.910 -0.834 -1.029 0.241 H10 2YC 27 2YC H11 H11 H 0 1 N N N 6.998 43.938 -16.577 -0.929 -0.279 -1.370 H11 2YC 28 2YC H12 H12 H 0 1 N N N 5.514 42.354 -15.279 0.225 1.736 -0.502 H12 2YC 29 2YC H13 H13 H 0 1 N N N 5.380 41.368 -16.774 0.321 0.986 1.110 H13 2YC 30 2YC H14 H14 H 0 1 N N N 4.239 44.069 -16.337 1.482 -0.780 -0.764 H14 2YC 31 2YC H15 H15 H 0 1 N N N 1.789 43.300 -18.720 3.846 -0.545 -1.510 H15 2YC 32 2YC H16 H16 H 0 1 N N N 4.055 44.289 -20.000 4.036 -0.728 1.512 H16 2YC 33 2YC H17 H17 H 0 1 N N N 1.838 43.988 -21.056 4.417 -3.147 0.912 H17 2YC 34 2YC H18 H18 H 0 1 N N N 1.221 45.428 -20.179 2.905 -2.520 0.213 H18 2YC 35 2YC H19 H19 H 0 1 N N N 2.513 45.614 -21.412 4.350 -2.704 -0.811 H19 2YC 36 2YC H20 H20 H 0 1 N N N 4.679 46.130 -18.761 6.391 -0.925 1.479 H20 2YC 37 2YC H21 H21 H 0 1 N N N 3.257 46.940 -19.501 6.397 -1.642 -0.164 H21 2YC 38 2YC H22 H22 H 0 1 N N N 2.782 46.811 -16.911 7.099 1.044 -0.089 H22 2YC 39 # 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 2YC C11 C10 SING N N 1 2YC C10 C9 SING N N 2 2YC C10 C7 SING N N 3 2YC C9 C8 SING N N 4 2YC O C DOUB N N 5 2YC C7 C SING N N 6 2YC C7 N2 SING N N 7 2YC O1 C6 DOUB N N 8 2YC C N SING N N 9 2YC C8 N2 DOUB N N 10 2YC C6 O2 SING N N 11 2YC C6 C5 SING N N 12 2YC N C1 SING N N 13 2YC C2 C1 SING N N 14 2YC C2 C3 SING N N 15 2YC C4 C5 SING N N 16 2YC C4 C3 SING N N 17 2YC C5 N1 SING N N 18 2YC O2 H1 SING N N 19 2YC C5 H2 SING N N 20 2YC N1 H3 SING N N 21 2YC N1 H4 SING N N 22 2YC C4 H6 SING N N 23 2YC C4 H7 SING N N 24 2YC C3 H8 SING N N 25 2YC C3 H9 SING N N 26 2YC C2 H10 SING N N 27 2YC C2 H11 SING N N 28 2YC C1 H12 SING N N 29 2YC C1 H13 SING N N 30 2YC N H14 SING N N 31 2YC C7 H15 SING N N 32 2YC C10 H16 SING N N 33 2YC C11 H17 SING N N 34 2YC C11 H18 SING N N 35 2YC C11 H19 SING N N 36 2YC C9 H20 SING N N 37 2YC C9 H21 SING N N 38 2YC C8 H22 SING N N 39 # 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 2YC SMILES ACDLabs 12.01 "O=C(NCCCCC(C(=O)O)N)C1N=CCC1C" 2YC InChI InChI 1.03 "InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-,9-,10-/m0/s1" 2YC InChIKey InChI 1.03 ZFOMKMMPBOQKMC-GUBZILKMSA-N 2YC SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CC=N[C@@H]1C(=O)NCCCC[C@H](N)C(O)=O" 2YC SMILES CACTVS 3.385 "C[CH]1CC=N[CH]1C(=O)NCCCC[CH](N)C(O)=O" 2YC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]1CC=N[C@@H]1C(=O)NCCCC[C@@H](C(=O)O)N" 2YC SMILES "OpenEye OEToolkits" 1.7.6 "CC1CC=NC1C(=O)NCCCCC(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 2YC "SYSTEMATIC NAME" ACDLabs 12.01 "N~6~-{[(2S,3S)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}-L-lysine" 2YC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-6-[[(2S,3S)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonylamino]hexanoic 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 2YC "Create component" 2014-04-14 RCSB 2YC "Initial release" 2014-04-23 RCSB 2YC "Modify one letter code" 2014-04-22 RCSB #