data_QPH # _chem_comp.id QPH _chem_comp.name N-formyl-L-phenylalanine _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H11 N O3" _chem_comp.mon_nstd_parent_comp_id PHE _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-28 _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 193.199 _chem_comp.one_letter_code F _chem_comp.three_letter_code QPH _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 1nt5 _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 QPH C C C 0 1 N N N Y N Y 1.982 -1.137 1.993 2.446 -0.780 -0.091 C QPH 1 QPH N N N 0 1 N N N Y Y N 3.507 -1.163 0.022 0.988 1.109 -0.532 N QPH 2 QPH O O O 0 1 N N N Y N Y 1.642 0.035 1.822 3.285 -0.144 -0.683 O QPH 3 QPH CA CA C 0 1 N N S Y N N 3.287 -1.678 1.373 1.060 -0.216 0.089 CA QPH 4 QPH CB CB C 0 1 N N N N N N 4.518 -1.352 2.237 0.041 -1.146 -0.572 CB QPH 5 QPH CG CG C 0 1 Y N N N N N 4.351 -1.622 3.724 -1.352 -0.647 -0.286 CG QPH 6 QPH CZ CZ C 0 1 Y N N N N N 3.964 -2.098 6.483 -3.909 0.267 0.237 CZ QPH 7 QPH CD1 CD1 C 0 1 Y N N N N N 4.533 -2.919 4.252 -1.956 0.249 -1.148 CD1 QPH 8 QPH CD2 CD2 C 0 1 Y N N N N N 3.931 -0.576 4.574 -2.029 -1.090 0.835 CD2 QPH 9 QPH CE1 CE1 C 0 1 Y N N N N N 4.340 -3.157 5.630 -3.234 0.706 -0.887 CE1 QPH 10 QPH CE2 CE2 C 0 1 Y N N N N N 3.781 -0.802 5.958 -3.307 -0.633 1.097 CE2 QPH 11 QPH H H H 0 1 N N N Y Y N 3.183 -0.237 -0.174 0.657 1.202 -1.439 H QPH 12 QPH HA HA H 0 1 N N N Y N N 3.162 -2.770 1.326 0.839 -0.131 1.153 HA QPH 13 QPH HZ HZ H 0 1 N N N N N N 3.816 -2.280 7.537 -4.907 0.624 0.442 HZ QPH 14 QPH HB2 HB2 H 0 1 N N N N N N 5.352 -1.972 1.877 0.208 -1.161 -1.649 HB2 QPH 15 QPH HB3 HB3 H 0 1 N N N N N N 4.737 -0.281 2.115 0.155 -2.153 -0.172 HB3 QPH 16 QPH HD1 HD1 H 0 1 N N N N N N 4.820 -3.731 3.600 -1.429 0.592 -2.027 HD1 QPH 17 QPH HD2 HD2 H 0 1 N N N N N N 3.724 0.401 4.163 -1.559 -1.794 1.506 HD2 QPH 18 QPH HE1 HE1 H 0 1 N N N N N N 4.480 -4.150 6.031 -3.706 1.406 -1.560 HE1 QPH 19 QPH HE2 HE2 H 0 1 N N N N N N 3.526 0.016 6.615 -3.836 -0.980 1.972 HE2 QPH 20 QPH O1 O1 O 0 1 N N N N N N 4.464 -2.990 -0.857 1.796 2.082 1.291 O1 QPH 21 QPH CN CN C 0 1 N N N N N N 4.104 -1.825 -0.972 1.382 2.198 0.157 CN QPH 22 QPH HNA HNA H 0 1 N N N N N N 4.275 -1.316 -1.909 1.328 3.175 -0.301 HNA QPH 23 QPH OXT OXT O 0 1 N Y N Y N Y ? ? ? 2.746 -1.993 0.400 OXT QPH 24 QPH HXT HXT H 0 1 N Y N Y N Y ? ? ? 3.647 -2.314 0.256 HXT QPH 25 # 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 QPH CA C SING N N 1 QPH O C DOUB N N 2 QPH CN N SING N N 3 QPH H N SING N N 4 QPH N CA SING N N 5 QPH HA CA SING N N 6 QPH CA CB SING N N 7 QPH HB2 CB SING N N 8 QPH HB3 CB SING N N 9 QPH CB CG SING N N 10 QPH CG CD1 DOUB Y N 11 QPH CG CD2 SING Y N 12 QPH CE1 CZ DOUB Y N 13 QPH CE2 CZ SING Y N 14 QPH CZ HZ SING N N 15 QPH HD1 CD1 SING N N 16 QPH CD1 CE1 SING Y N 17 QPH HD2 CD2 SING N N 18 QPH CD2 CE2 DOUB Y N 19 QPH CE1 HE1 SING N N 20 QPH CE2 HE2 SING N N 21 QPH CN O1 DOUB N N 22 QPH HNA CN SING N N 23 QPH C OXT SING N N 24 QPH OXT HXT SING N N 25 # 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 QPH SMILES ACDLabs 12.01 "O=C(O)C(NC=O)Cc1ccccc1" QPH SMILES_CANONICAL CACTVS 3.370 "OC(=O)[C@H](Cc1ccccc1)NC=O" QPH SMILES CACTVS 3.370 "OC(=O)[CH](Cc1ccccc1)NC=O" QPH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)C[C@@H](C(=O)O)NC=O" QPH SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)CC(C(=O)O)NC=O" QPH InChI InChI 1.03 "InChI=1S/C10H11NO3/c12-7-11-9(10(13)14)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,11,12)(H,13,14)/t9-/m0/s1" QPH InChIKey InChI 1.03 NSTPXGARCQOSAU-VIFPVBQESA-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 QPH "SYSTEMATIC NAME" ACDLabs 12.01 N-formyl-L-phenylalanine QPH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S)-2-formamido-3-phenyl-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 QPH "Create component" 2011-04-28 RCSB QPH "Modify aromatic_flag" 2011-06-04 RCSB QPH "Modify descriptor" 2011-06-04 RCSB QPH "Modify backbone" 2023-11-03 PDBE #