data_I1Y
# 
_chem_comp.id                                    I1Y 
_chem_comp.name                                  "{[(2,4-difluorophenyl)methyl]amino}(oxo)acetic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H7 F2 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-25 
_chem_comp.pdbx_modified_date                    2024-08-09 
_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                        215.154 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I1Y 
_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        8TK2 
_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 
I1Y C10 C1 C 0 1 Y N N N N N 11.830 8.758 -2.269 3.018  1.423  0.172  C10 I1Y 1  
I1Y C11 C2 C 0 1 Y N N N N N 12.545 8.727 -3.476 3.605  0.193  0.417  C11 I1Y 2  
I1Y C13 C3 C 0 1 Y N N N N N 12.734 7.609 -4.284 2.908  -0.972 0.146  C13 I1Y 3  
I1Y C14 C4 C 0 1 Y N N N N N 12.124 6.465 -3.779 1.625  -0.906 -0.368 C14 I1Y 4  
I1Y O01 O1 O 0 1 N N N N N N 7.777  4.292 0.909  -4.955 0.025  0.475  O01 I1Y 5  
I1Y C02 C5 C 0 1 N N N N N N 7.782  5.268 0.122  -3.636 0.002  0.741  C02 I1Y 6  
I1Y O03 O2 O 0 1 N N N N N N 7.310  6.459 0.137  -3.250 -0.189 1.875  O03 I1Y 7  
I1Y C04 C6 C 0 1 N N N N N N 8.519  5.061 -1.052 -2.648 0.213  -0.359 C04 I1Y 8  
I1Y O05 O3 O 0 1 N N N N N N 7.888  4.983 -2.092 -3.034 0.404  -1.493 O05 I1Y 9  
I1Y N06 N1 N 0 1 N N N N N N 9.889  5.077 -1.009 -1.327 0.191  -0.092 N06 I1Y 10 
I1Y C07 C7 C 0 1 N N N N N N 10.774 4.967 -2.174 -0.358 0.397  -1.171 C07 I1Y 11 
I1Y C08 C8 C 0 1 Y N N N N N 11.393 6.317 -2.611 1.040  0.325  -0.612 C08 I1Y 12 
I1Y C09 C9 C 0 1 Y N N N N N 11.262 7.528 -1.859 1.736  1.488  -0.341 C09 I1Y 13 
I1Y F12 F1 F 0 1 N N N N N N 13.122 9.906 -3.938 4.858  0.131  0.918  F12 I1Y 14 
I1Y F15 F2 F 0 1 N N N N N N 12.276 5.315 -4.551 0.944  -2.042 -0.633 F15 I1Y 15 
I1Y H1  H1 H 0 1 N N N N N N 11.720 9.663 -1.690 3.560  2.332  0.387  H1  I1Y 16 
I1Y H2  H2 H 0 1 N N N N N N 13.295 7.628 -5.206 3.366  -1.931 0.336  H2  I1Y 17 
I1Y H3  H3 H 0 1 N N N N N N 7.300  4.523 1.698  -5.556 -0.117 1.219  H3  I1Y 18 
I1Y H4  H4 H 0 1 N N N N N N 10.320 5.171 -0.111 -1.018 0.038  0.815  H4  I1Y 19 
I1Y H5  H5 H 0 1 N N N N N N 10.193 4.562 -3.016 -0.486 -0.376 -1.928 H5  I1Y 20 
I1Y H6  H6 H 0 1 N N N N N N 11.591 4.274 -1.926 -0.519 1.377  -1.621 H6  I1Y 21 
I1Y H7  H7 H 0 1 N N N N N N 10.703 7.502 -0.935 1.277  2.447  -0.527 H7  I1Y 22 
# 
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 
I1Y F15 C14 SING N N 1  
I1Y C13 C14 DOUB Y N 2  
I1Y C13 C11 SING Y N 3  
I1Y F12 C11 SING N N 4  
I1Y C14 C08 SING Y N 5  
I1Y C11 C10 DOUB Y N 6  
I1Y C08 C07 SING N N 7  
I1Y C08 C09 DOUB Y N 8  
I1Y C10 C09 SING Y N 9  
I1Y C07 N06 SING N N 10 
I1Y O05 C04 DOUB N N 11 
I1Y C04 N06 SING N N 12 
I1Y C04 C02 SING N N 13 
I1Y C02 O03 DOUB N N 14 
I1Y C02 O01 SING N N 15 
I1Y C10 H1  SING N N 16 
I1Y C13 H2  SING N N 17 
I1Y O01 H3  SING N N 18 
I1Y N06 H4  SING N N 19 
I1Y C07 H5  SING N N 20 
I1Y C07 H6  SING N N 21 
I1Y C09 H7  SING N N 22 
# 
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 
I1Y SMILES           ACDLabs              12.01 "Fc1cc(F)ccc1CNC(=O)C(=O)O"                                                              
I1Y InChI            InChI                1.06  "InChI=1S/C9H7F2NO3/c10-6-2-1-5(7(11)3-6)4-12-8(13)9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)" 
I1Y InChIKey         InChI                1.06  YQDORBOSJQHAGW-UHFFFAOYSA-N                                                              
I1Y SMILES_CANONICAL CACTVS               3.385 "OC(=O)C(=O)NCc1ccc(F)cc1F"                                                              
I1Y SMILES           CACTVS               3.385 "OC(=O)C(=O)NCc1ccc(F)cc1F"                                                              
I1Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1F)F)CNC(=O)C(=O)O"                                                            
I1Y SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1F)F)CNC(=O)C(=O)O"                                                            
# 
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 
I1Y "SYSTEMATIC NAME" ACDLabs              12.01 "{[(2,4-difluorophenyl)methyl]amino}(oxo)acetic acid"                     
I1Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[[2,4-bis(fluoranyl)phenyl]methylamino]-2-oxidanylidene-ethanoic 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 
I1Y "Create component" 2023-07-25 RCSB 
I1Y "Initial release"  2024-08-14 RCSB 
# 
