data_2L5 # _chem_comp.id 2L5 _chem_comp.name 2-chloro-L-phenylalanine _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H10 Cl N O2" _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 199.634 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2L5 _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 2L5 CL CL CL 0 0 N N N N N N 24.064 -9.555 -13.965 0.756 -2.205 -0.088 CL 2L5 1 2L5 C15 C15 C 0 1 Y N N N N N 24.472 -8.989 -15.539 1.563 -0.672 0.024 C15 2L5 2 2L5 C19 C19 C 0 1 Y N N N N N 25.381 -9.758 -16.306 2.895 -0.564 -0.333 C19 2L5 3 2L5 C18 C18 C 0 1 Y N N N N N 25.712 -9.281 -17.566 3.537 0.657 -0.244 C18 2L5 4 2L5 C17 C17 C 0 1 Y N N N N N 25.197 -8.091 -18.078 2.848 1.770 0.201 C17 2L5 5 2L5 C16 C16 C 0 1 Y N N N N N 24.297 -7.318 -17.296 1.517 1.662 0.559 C16 2L5 6 2L5 C14 C14 C 0 1 Y N N N N N 23.960 -7.750 -16.006 0.872 0.443 0.464 C14 2L5 7 2L5 C13 C13 C 0 1 N N N N N N 22.981 -6.954 -15.166 -0.579 0.325 0.854 C13 2L5 8 2L5 CA C12 C 0 1 N N S Y N N 21.523 -7.453 -15.296 -1.448 0.347 -0.405 C12 2L5 9 2L5 N N4 N 0 1 N N N Y Y N 21.070 -7.465 -16.720 -1.327 1.656 -1.061 N4 2L5 10 2L5 C C11 C 0 1 N N N Y N Y 20.640 -6.513 -14.561 -2.887 0.107 -0.025 C11 2L5 11 2L5 O O4 O 0 1 N N N Y N Y 20.292 -5.471 -15.064 -3.651 1.038 0.066 O4 2L5 12 2L5 H1 H1 H 0 1 N N N N N N 25.799 -10.678 -15.926 3.434 -1.433 -0.681 H1 2L5 13 2L5 H20 H2 H 0 1 N N N N N N 26.396 -9.854 -18.174 4.577 0.742 -0.523 H2 2L5 14 2L5 H3 H3 H 0 1 N N N N N N 25.481 -7.758 -19.065 3.350 2.723 0.271 H3 2L5 15 2L5 H4 H4 H 0 1 N N N N N N 23.876 -6.406 -17.692 0.979 2.531 0.908 H4 2L5 16 2L5 H5 H5 H 0 1 N N N N N N 23.284 -7.029 -14.111 -0.737 -0.612 1.388 H5 2L5 17 2L5 H6 H6 H 0 1 N N N N N N 23.021 -5.902 -15.485 -0.851 1.161 1.498 H6 2L5 18 2L5 HA H7 H 0 1 N N N Y N N 21.444 -8.463 -14.867 -1.117 -0.434 -1.089 H7 2L5 19 2L5 H H8 H 0 1 N N N Y Y N 20.126 -7.792 -16.767 -1.628 2.398 -0.446 H8 2L5 20 2L5 H2 H9 H 0 1 N Y N Y Y N 21.121 -6.539 -17.094 -0.383 1.813 -1.382 H9 2L5 21 2L5 OXT OXT O 0 1 N Y N Y N Y ? ? ? -3.319 -1.142 0.211 OXT 2L5 22 2L5 HXT HXT H 0 1 N Y N Y N Y ? ? ? -4.250 -1.246 0.450 HXT 2L5 23 # 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 2L5 C17 C18 DOUB Y N 1 2L5 C17 C16 SING Y N 2 2L5 C18 C19 SING Y N 3 2L5 C16 C14 DOUB Y N 4 2L5 N CA SING N N 5 2L5 C19 C15 DOUB Y N 6 2L5 C14 C15 SING Y N 7 2L5 C14 C13 SING N N 8 2L5 C15 CL SING N N 9 2L5 CA C13 SING N N 10 2L5 CA C SING N N 11 2L5 O C DOUB N N 12 2L5 C19 H1 SING N N 13 2L5 C18 H20 SING N N 14 2L5 C17 H3 SING N N 15 2L5 C16 H4 SING N N 16 2L5 C13 H5 SING N N 17 2L5 C13 H6 SING N N 18 2L5 CA HA SING N N 19 2L5 N H SING N N 20 2L5 N H2 SING N N 21 2L5 C OXT SING N N 22 2L5 OXT HXT SING N N 23 # 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 2L5 SMILES ACDLabs 12.01 "Clc1ccccc1CC(C(=O)O)N" 2L5 InChI InChI 1.03 "InChI=1S/C9H10ClNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1" 2L5 InChIKey InChI 1.03 CVZZNRXMDCOHBG-QMMMGPOBSA-N 2L5 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](Cc1ccccc1Cl)C(O)=O" 2L5 SMILES CACTVS 3.385 "N[CH](Cc1ccccc1Cl)C(O)=O" 2L5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C[C@@H](C(=O)O)N)Cl" 2L5 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)CC(C(=O)O)N)Cl" # 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 2L5 "SYSTEMATIC NAME" ACDLabs 12.01 2-chloro-L-phenylalanine 2L5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-3-(2-chlorophenyl)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 2L5 "Create component" 2013-11-25 RCSB 2L5 "Initial release" 2014-10-15 RCSB 2L5 "Modify backbone" 2023-11-03 PDBE #