data_FVA # _chem_comp.id FVA _chem_comp.name N-formyl-L-valine _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H11 N O3" _chem_comp.mon_nstd_parent_comp_id VAL _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 145.156 _chem_comp.one_letter_code V _chem_comp.three_letter_code FVA _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 2izq _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 FVA C C C 0 1 N N N Y N Y 20.541 18.582 21.212 0.088 1.293 -0.121 C FVA 1 FVA N N N 0 1 N N N Y Y N 22.642 19.360 20.286 -1.040 -0.798 -0.618 N FVA 2 FVA O O O 0 1 N N N Y N Y 20.042 18.275 20.095 -0.737 1.796 -0.845 O FVA 3 FVA CA CA C 0 1 N N S Y N N 21.665 19.609 21.321 0.069 -0.194 0.124 CA FVA 4 FVA CB CB C 0 1 N N N N N N 21.035 20.968 21.124 1.390 -0.806 -0.347 CB FVA 5 FVA CG1 CG1 C 0 1 N N N N N N 19.774 21.193 21.969 2.549 -0.176 0.428 CG1 FVA 6 FVA CG2 CG2 C 0 1 N N N N N N 22.034 22.081 21.520 1.371 -2.315 -0.099 CG2 FVA 7 FVA H H H 0 1 N N N Y Y N 22.441 19.649 19.350 -0.886 -1.178 -1.497 H FVA 8 FVA HA HA H 0 1 N N N Y N N 22.172 19.551 22.296 -0.060 -0.386 1.189 HA FVA 9 FVA HB HB H 0 1 N N N N N N 20.761 21.006 20.059 1.520 -0.614 -1.412 HB FVA 10 FVA HG11 HG11 H 0 0 N N N N N N 20.026 21.101 23.036 2.420 -0.367 1.494 HG11 FVA 11 FVA HG12 HG12 H 0 0 N N N N N N 19.017 20.440 21.705 3.490 -0.611 0.093 HG12 FVA 12 FVA HG13 HG13 H 0 0 N N N N N N 19.375 22.199 21.772 2.563 0.900 0.251 HG13 FVA 13 FVA HG21 HG21 H 0 0 N N N N N N 22.934 22.006 20.892 1.242 -2.506 0.967 HG21 FVA 14 FVA HG22 HG22 H 0 0 N N N N N N 21.565 23.065 21.373 0.546 -2.764 -0.651 HG22 FVA 15 FVA HG23 HG23 H 0 0 N N N N N N 22.314 21.963 22.577 2.312 -2.750 -0.434 HG23 FVA 16 FVA O1 O1 O 0 1 N N N N N N 24.199 18.413 21.658 -2.469 -0.348 1.018 O1 FVA 17 FVA CN CN C 0 1 N N N N N N 23.794 18.761 20.539 -2.276 -0.824 -0.080 CN FVA 18 FVA HN HN H 0 1 N N N N N N 24.438 18.557 19.697 -3.094 -1.268 -0.628 HN FVA 19 FVA OXT OXT O 0 1 N Y N Y N Y ? ? ? 1.025 2.057 0.462 OXT FVA 20 FVA HXT HXT H 0 1 N Y N Y N Y ? ? ? 0.997 3.005 0.275 HXT FVA 21 # 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 FVA O C DOUB N N 1 FVA C CA SING N N 2 FVA H N SING N N 3 FVA N CN SING N N 4 FVA N CA SING N N 5 FVA CB CA SING N N 6 FVA CA HA SING N N 7 FVA HB CB SING N N 8 FVA CB CG2 SING N N 9 FVA CB CG1 SING N N 10 FVA HG13 CG1 SING N N 11 FVA HG12 CG1 SING N N 12 FVA CG1 HG11 SING N N 13 FVA HG22 CG2 SING N N 14 FVA HG23 CG2 SING N N 15 FVA CG2 HG21 SING N N 16 FVA CN O1 DOUB N N 17 FVA HN CN SING N N 18 FVA C OXT SING N N 19 FVA OXT HXT SING N N 20 # 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 FVA SMILES ACDLabs 12.01 "O=CNC(C(=O)O)C(C)C" FVA SMILES_CANONICAL CACTVS 3.370 "CC(C)[C@H](NC=O)C(O)=O" FVA SMILES CACTVS 3.370 "CC(C)[CH](NC=O)C(O)=O" FVA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(C)[C@@H](C(=O)O)NC=O" FVA SMILES "OpenEye OEToolkits" 1.7.2 "CC(C)C(C(=O)O)NC=O" FVA InChI InChI 1.03 "InChI=1S/C6H11NO3/c1-4(2)5(6(9)10)7-3-8/h3-5H,1-2H3,(H,7,8)(H,9,10)/t5-/m0/s1" FVA InChIKey InChI 1.03 QBYYLBWFBPAOKU-YFKPBYRVSA-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 FVA "SYSTEMATIC NAME" ACDLabs 12.01 N-formyl-L-valine FVA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S)-2-formamido-3-methyl-butanoic 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 FVA "Create component" 2011-04-28 RCSB FVA "Other modification" 2011-05-26 RCSB FVA "Other modification" 2011-05-27 RCSB FVA "Modify descriptor" 2011-06-04 RCSB FVA "Modify backbone" 2023-11-03 PDBE #