data_2L6 # _chem_comp.id 2L6 _chem_comp.name ;(3S,6R,8aS)-5-oxo-1,2,3,8a-tetrahydrospiro[indolizine-6,2'-pyrrolidine]-3-carboxylic acid ; _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C12 H16 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-25 _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 236.267 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2L6 _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 4MY6 _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 2L6 N N5 N 0 1 N N N Y Y N 20.274 -6.810 -13.272 -2.800 0.045 -1.080 N5 2L6 1 2L6 C30 C30 C 0 1 N N N N N N 20.616 -8.060 -12.567 -3.600 -1.084 -0.566 C30 2L6 2 2L6 C29 C29 C 0 1 N N N N N N 20.300 -7.725 -11.104 -3.070 -1.413 0.846 C29 2L6 3 2L6 C34 C34 C 0 1 N N N N N N 19.175 -6.716 -11.189 -2.383 -0.091 1.279 C34 2L6 4 2L6 CA C35 C 0 1 N N R Y N N 19.497 -5.861 -12.431 -1.799 0.412 -0.061 C35 2L6 5 2L6 C31 C31 C 0 1 N N N Y N N 20.374 -4.699 -12.072 -0.499 -0.291 -0.338 C31 2L6 6 2L6 O3 O3 O 0 1 N N N N N N 21.616 -4.711 -12.036 -0.489 -1.438 -0.731 O3 2L6 7 2L6 N3 N3 N 0 1 N N N Y N N 19.734 -3.542 -11.777 0.656 0.376 -0.143 N3 2L6 8 2L6 C26 C26 C 0 1 N N N N N N 18.234 -5.431 -13.155 -1.623 1.898 -0.014 C26 2L6 9 2L6 C28 C28 C 0 1 N N N N N N 17.638 -4.243 -12.903 -0.488 2.474 0.262 C28 2L6 10 2L6 C27 C27 C 0 1 N N S N N N 18.285 -3.306 -11.912 0.746 1.672 0.557 C27 2L6 11 2L6 C24 C24 C 0 1 N N N N N N 18.155 -1.821 -12.247 1.995 2.351 -0.050 C24 2L6 12 2L6 C9 C9 C 0 1 N N N N N N 19.378 -1.216 -11.535 2.955 1.135 -0.183 C9 2L6 13 2L6 C10 C10 C 0 1 N N S Y N N 20.460 -2.303 -11.482 1.999 -0.014 -0.582 C10 2L6 14 2L6 C C20 C 0 1 N N N Y N Y 21.089 -2.376 -10.114 2.414 -1.290 0.103 C20 2L6 15 2L6 O O6 O 0 1 N N N Y N Y 20.727 -3.225 -9.294 1.665 -1.827 0.884 O6 2L6 16 2L6 H12 H12 H 0 1 N N N N N N 19.998 -8.897 -12.924 -4.651 -0.799 -0.511 H12 2L6 17 2L6 H13 H13 H 0 1 N N N N N N 21.680 -8.308 -12.695 -3.482 -1.949 -1.218 H13 2L6 18 2L6 H14 H14 H 0 1 N N N N N N 19.977 -8.624 -10.559 -3.892 -1.658 1.518 H14 2L6 19 2L6 H15 H15 H 0 1 N N N N N N 21.178 -7.289 -10.605 -2.350 -2.230 0.806 H15 2L6 20 2L6 H16 H16 H 0 1 N N N N N N 19.149 -6.090 -10.285 -3.111 0.616 1.677 H16 2L6 21 2L6 H17 H17 H 0 1 N N N N N N 18.208 -7.225 -11.311 -1.591 -0.282 2.003 H17 2L6 22 2L6 H18 H18 H 0 1 N N N N N N 17.800 -6.091 -13.891 -2.480 2.523 -0.217 H18 2L6 23 2L6 H19 H19 H 0 1 N N N N N N 16.719 -3.971 -13.400 -0.433 3.553 0.279 H19 2L6 24 2L6 H20 H20 H 0 1 N N N N N N 17.814 -3.471 -10.932 0.857 1.521 1.631 H20 2L6 25 2L6 H21 H21 H 0 1 N N N N N N 18.202 -1.652 -13.333 1.772 2.784 -1.025 H21 2L6 26 2L6 H22 H22 H 0 1 N N N N N N 17.217 -1.404 -11.851 2.403 3.101 0.627 H22 2L6 27 2L6 H23 H23 H 0 1 N N N N N N 19.747 -0.345 -12.096 3.695 1.310 -0.964 H23 2L6 28 2L6 H24 H24 H 0 1 N N N N N N 19.105 -0.907 -10.515 3.441 0.919 0.769 H24 2L6 29 2L6 H25 H25 H 0 1 N N N Y N N 21.227 -2.106 -12.245 2.012 -0.148 -1.664 H25 2L6 30 2L6 H H2 H 0 1 N Y N Y Y N 21.122 -6.363 -13.557 -2.356 -0.196 -1.954 H2 2L6 31 2L6 OXT OXT O 0 1 N Y N Y N Y ? ? ? 3.616 -1.829 -0.154 OXT 2L6 32 2L6 HXT HXT H 0 1 N Y N Y N Y ? ? ? 3.838 -2.648 0.310 HXT 2L6 33 # 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 2L6 N C30 SING N N 1 2L6 N CA SING N N 2 2L6 C26 C28 DOUB N N 3 2L6 C26 CA SING N N 4 2L6 C28 C27 SING N N 5 2L6 C30 C29 SING N N 6 2L6 CA C31 SING N N 7 2L6 CA C34 SING N N 8 2L6 C24 C27 SING N N 9 2L6 C24 C9 SING N N 10 2L6 C31 O3 DOUB N N 11 2L6 C31 N3 SING N N 12 2L6 C27 N3 SING N N 13 2L6 N3 C10 SING N N 14 2L6 C9 C10 SING N N 15 2L6 C10 C SING N N 16 2L6 C34 C29 SING N N 17 2L6 C O DOUB N N 18 2L6 C30 H12 SING N N 19 2L6 C30 H13 SING N N 20 2L6 C29 H14 SING N N 21 2L6 C29 H15 SING N N 22 2L6 C34 H16 SING N N 23 2L6 C34 H17 SING N N 24 2L6 C26 H18 SING N N 25 2L6 C28 H19 SING N N 26 2L6 C27 H20 SING N N 27 2L6 C24 H21 SING N N 28 2L6 C24 H22 SING N N 29 2L6 C9 H23 SING N N 30 2L6 C9 H24 SING N N 31 2L6 C10 H25 SING N N 32 2L6 N H SING N N 33 2L6 C OXT SING N N 34 2L6 OXT HXT SING N N 35 # 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 2L6 SMILES ACDLabs 12.01 "O=C(O)C3N2C(=O)C1(NCCC1)C=CC2CC3" 2L6 InChI InChI 1.03 "InChI=1S/C12H16N2O3/c15-10(16)9-3-2-8-4-6-12(5-1-7-13-12)11(17)14(8)9/h4,6,8-9,13H,1-3,5,7H2,(H,15,16)/t8-,9-,12+/m0/s1" 2L6 InChIKey InChI 1.03 QEPMVDCUCPLSKH-HOTUBEGUSA-N 2L6 SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@@H]1CC[C@H]2C=C[C@]3(CCCN3)C(=O)N12" 2L6 SMILES CACTVS 3.385 "OC(=O)[CH]1CC[CH]2C=C[C]3(CCCN3)C(=O)N12" 2L6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1C[C@]2(C=C[C@@H]3CC[C@H](N3C2=O)C(=O)O)NC1" 2L6 SMILES "OpenEye OEToolkits" 1.7.6 "C1CC2(C=CC3CCC(N3C2=O)C(=O)O)NC1" # 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 2L6 "SYSTEMATIC NAME" ACDLabs 12.01 ;(3S,6R,8aS)-5-oxo-1,2,3,8a-tetrahydrospiro[indolizine-6,2'-pyrrolidine]-3-carboxylic acid ; 2L6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 ;(3S,6R,8aS)-5-oxidanylidenespiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-3-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 2L6 "Create component" 2013-11-25 RCSB 2L6 "Initial release" 2014-10-15 RCSB 2L6 "Modify backbone" 2023-11-03 PDBE #