data_1J1 # _chem_comp.id 1J1 _chem_comp.name "N~6~-[(2R)-3,4-dihydro-2H-pyrrol-2-ylcarbonyl]-L-lysine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H19 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "pyrroline-carboxy-lysine; PCL" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-11 _chem_comp.pdbx_modified_date 2020-05-26 _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 241.287 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1J1 _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 4J4H _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 1J1 C4 C4 C 0 1 N N N 8.186 87.999 -7.965 -1.949 -0.428 0.349 C4 1J1 1 1J1 C5 C5 C 0 1 N N N 7.095 87.132 -7.343 -0.689 0.183 -0.268 C5 1J1 2 1J1 C6 C6 C 0 1 N N N 5.699 87.673 -7.635 0.545 -0.540 0.273 C6 1J1 3 1J1 C10 C10 C 0 1 N N N 3.937 86.667 -6.332 2.966 -0.435 0.016 C10 1J1 4 1J1 C13 C13 C 0 1 N N N 3.023 84.175 -3.940 6.166 1.312 0.141 C13 1J1 5 1J1 O8 O8 O 0 1 N N N 12.738 87.084 -7.783 -6.346 0.065 -0.914 O8 1J1 6 1J1 C1 C1 C 0 1 N N N 11.989 87.959 -7.279 -5.651 0.473 -0.014 C1 1J1 7 1J1 O9 O9 O 0 1 N N N 12.250 88.527 -6.194 -5.954 1.630 0.597 O9 1J1 8 1J1 C2 C2 C 0 1 N N S 10.723 88.348 -7.997 -4.444 -0.316 0.424 C2 1J1 9 1J1 N18 N18 N 0 1 N N N 10.834 88.136 -9.466 -4.582 -1.709 -0.022 N18 1J1 10 1J1 C3 C3 C 0 1 N N N 9.544 87.568 -7.422 -3.184 0.295 -0.193 C3 1J1 11 1J1 N7 N7 N 0 1 N N N 4.711 86.590 -7.472 1.752 0.045 -0.317 N7 1J1 12 1J1 O16 O16 O 0 1 N N N 3.932 87.650 -5.600 3.060 -1.352 0.804 O16 1J1 13 1J1 C11 C11 C 0 1 N N R 3.084 85.475 -5.997 4.207 0.166 -0.592 C11 1J1 14 1J1 C12 C12 C 0 1 N N N 3.887 84.502 -5.144 4.623 1.438 0.185 C12 1J1 15 1J1 C14 C14 C 0 1 N N N 1.948 85.255 -3.899 6.401 -0.168 -0.062 C14 1J1 16 1J1 N17 N17 N 0 1 N N N 1.886 85.877 -5.230 5.341 -0.755 -0.452 N17 1J1 17 1J1 H1 H1 H 0 1 N N N 8.007 89.054 -7.710 -2.005 -1.485 0.090 H1 1J1 18 1J1 H2 H2 H 0 1 N N N 8.172 87.878 -9.058 -1.912 -0.321 1.433 H2 1J1 19 1J1 H3 H3 H 0 1 N N N 7.174 86.114 -7.752 -0.727 0.075 -1.352 H3 1J1 20 1J1 H4 H4 H 0 1 N N N 7.243 87.102 -6.253 -0.634 1.240 -0.010 H4 1J1 21 1J1 H5 H5 H 0 1 N N N 5.661 88.053 -8.667 0.583 -0.433 1.357 H5 1J1 22 1J1 H6 H6 H 0 1 N N N 5.468 88.489 -6.935 0.490 -1.597 0.015 H6 1J1 23 1J1 H7 H7 H 0 1 N N N 2.565 83.182 -4.055 6.573 1.883 -0.693 H7 1J1 24 1J1 H8 H8 H 0 1 N N N 3.624 84.197 -3.019 6.606 1.644 1.082 H8 1J1 25 1J1 H9 H9 H 0 1 N N N 13.069 88.191 -5.849 -6.737 2.101 0.281 H9 1J1 26 1J1 H10 H10 H 0 1 N N N 10.541 89.417 -7.814 -4.366 -0.289 1.511 H10 1J1 27 1J1 H11 H11 H 0 1 N N N 11.612 88.655 -9.820 -4.656 -1.761 -1.027 H11 1J1 28 1J1 H12 H12 H 0 1 N N N 10.970 87.163 -9.653 -3.816 -2.274 0.314 H12 1J1 29 1J1 H14 H14 H 0 1 N N N 9.687 86.503 -7.657 -3.129 1.352 0.065 H14 1J1 30 1J1 H15 H15 H 0 1 N N N 9.539 87.705 -6.331 -3.222 0.187 -1.277 H15 1J1 31 1J1 H16 H16 H 0 1 N N N 4.609 85.853 -8.140 1.676 0.778 -0.948 H16 1J1 32 1J1 H17 H17 H 0 1 N N N 2.778 84.972 -6.926 4.038 0.401 -1.643 H17 1J1 33 1J1 H18 H18 H 0 1 N N N 4.107 83.587 -5.714 4.255 1.410 1.210 H18 1J1 34 1J1 H19 H19 H 0 1 N N N 4.830 84.968 -4.821 4.287 2.339 -0.328 H19 1J1 35 1J1 H20 H20 H 0 1 N N N 1.341 85.517 -3.045 7.347 -0.663 0.101 H20 1J1 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 1J1 N18 C2 SING N N 1 1J1 C2 C3 SING N N 2 1J1 C2 C1 SING N N 3 1J1 C4 C3 SING N N 4 1J1 C4 C5 SING N N 5 1J1 O8 C1 DOUB N N 6 1J1 C6 N7 SING N N 7 1J1 C6 C5 SING N N 8 1J1 N7 C10 SING N N 9 1J1 C1 O9 SING N N 10 1J1 C10 C11 SING N N 11 1J1 C10 O16 DOUB N N 12 1J1 C11 N17 SING N N 13 1J1 C11 C12 SING N N 14 1J1 N17 C14 DOUB N N 15 1J1 C12 C13 SING N N 16 1J1 C13 C14 SING N N 17 1J1 C4 H1 SING N N 18 1J1 C4 H2 SING N N 19 1J1 C5 H3 SING N N 20 1J1 C5 H4 SING N N 21 1J1 C6 H5 SING N N 22 1J1 C6 H6 SING N N 23 1J1 C13 H7 SING N N 24 1J1 C13 H8 SING N N 25 1J1 O9 H9 SING N N 26 1J1 C2 H10 SING N N 27 1J1 N18 H11 SING N N 28 1J1 N18 H12 SING N N 29 1J1 C3 H14 SING N N 30 1J1 C3 H15 SING N N 31 1J1 N7 H16 SING N N 32 1J1 C11 H17 SING N N 33 1J1 C12 H18 SING N N 34 1J1 C12 H19 SING N N 35 1J1 C14 H20 SING N N 36 # 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 1J1 SMILES ACDLabs 12.01 "O=C(NCCCCC(C(=O)O)N)C1N=CCC1" 1J1 InChI InChI 1.03 "InChI=1S/C11H19N3O3/c12-8(11(16)17)4-1-2-6-14-10(15)9-5-3-7-13-9/h7-9H,1-6,12H2,(H,14,15)(H,16,17)/t8-,9+/m0/s1" 1J1 InChIKey InChI 1.03 HFVPBQOSFYXKQZ-DTWKUNHWSA-N 1J1 SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CCCCNC(=O)[C@H]1CCC=N1)C(O)=O" 1J1 SMILES CACTVS 3.370 "N[CH](CCCCNC(=O)[CH]1CCC=N1)C(O)=O" 1J1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1C[C@@H](N=C1)C(=O)NCCCC[C@@H](C(=O)O)N" 1J1 SMILES "OpenEye OEToolkits" 1.7.6 "C1CC(N=C1)C(=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 1J1 "SYSTEMATIC NAME" ACDLabs 12.01 "N~6~-[(2R)-3,4-dihydro-2H-pyrrol-2-ylcarbonyl]-L-lysine" 1J1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-6-[[(2R)-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 1J1 "Create component" 2013-02-11 RCSB 1J1 "Initial release" 2013-06-12 RCSB 1J1 "Modify synonyms" 2020-05-26 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 1J1 pyrroline-carboxy-lysine ? ? 2 1J1 PCL ? ? #