data_A1CRA
# 
_chem_comp.id                                    A1CRA 
_chem_comp.name                                  "4-(2-aminoethyl)-2-iodophenol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 I N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-08-26 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        263.076 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CRA 
_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        7IBA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1CRA N01 N1  N 0 1 N N N N N N 20.023 -9.869  3.190 5.353  1.564  0.350  N01 A1CRA 1  
A1CRA C02 C1  C 0 1 N N N N N N 19.625 -11.219 3.661 4.111  0.828  0.622  C02 A1CRA 2  
A1CRA C03 C2  C 0 1 N N N N N N 19.223 -12.235 2.484 3.484  0.380  -0.700 C03 A1CRA 3  
A1CRA C04 C3  C 0 1 Y N N N N N 17.826 -12.940 2.564 2.210  -0.375 -0.422 C04 A1CRA 4  
A1CRA C05 C4  C 0 1 Y N N N N N 17.434 -13.855 1.540 2.247  -1.745 -0.235 C05 A1CRA 5  
A1CRA C06 C5  C 0 1 Y N N N N N 16.160 -14.519 1.601 1.080  -2.439 0.021  C06 A1CRA 6  
A1CRA C07 C6  C 0 1 Y N N N N N 15.336 -14.233 2.677 -0.128 -1.762 0.091  C07 A1CRA 7  
A1CRA C08 C7  C 0 1 Y N N N N N 15.671 -13.374 3.679 -0.162 -0.387 -0.097 C08 A1CRA 8  
A1CRA C09 C8  C 0 1 Y N N N N N 16.922 -12.718 3.634 1.008  0.303  -0.348 C09 A1CRA 9  
A1CRA I10 I1  I 0 1 N N N N N N 14.439 -12.951 5.302 -1.985 0.640  0.007  I10 A1CRA 10 
A1CRA O11 O1  O 0 1 N N N N N N 14.045 -14.904 2.729 -1.277 -2.443 0.342  O11 A1CRA 11 
A1CRA H1  H1  H 0 1 N N N N N N 20.258 -9.297  3.976 5.787  1.871  1.208  H1  A1CRA 12 
A1CRA H2  H2  H 0 1 N N N N N N 20.816 -9.947  2.586 5.991  1.007  -0.198 H2  A1CRA 13 
A1CRA H4  H4  H 0 1 N N N N N N 18.760 -11.109 4.332 4.333  -0.047 1.233  H4  A1CRA 14 
A1CRA H5  H5  H 0 1 N N N N N N 20.469 -11.653 4.218 3.414  1.475  1.154  H5  A1CRA 15 
A1CRA H6  H6  H 0 1 N N N N N N 19.987 -13.026 2.460 3.262  1.255  -1.312 H6  A1CRA 16 
A1CRA H7  H7  H 0 1 N N N N N N 19.250 -11.670 1.541 4.181  -0.267 -1.232 H7  A1CRA 17 
A1CRA H8  H8  H 0 1 N N N N N N 18.100 -14.050 0.713 3.188  -2.272 -0.289 H8  A1CRA 18 
A1CRA H9  H9  H 0 1 N N N N N N 15.856 -15.216 0.834 1.109  -3.509 0.167  H9  A1CRA 19 
A1CRA H10 H10 H 0 1 N N N N N N 17.194 -12.037 4.427 0.983  1.374  -0.489 H10 A1CRA 20 
A1CRA H11 H11 H 0 1 N N N N N N 13.575 -14.628 3.507 -1.492 -2.519 1.282  H11 A1CRA 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 
A1CRA C05 C06 DOUB Y N 1  
A1CRA C05 C04 SING Y N 2  
A1CRA C06 C07 SING Y N 3  
A1CRA C03 C04 SING N N 4  
A1CRA C03 C02 SING N N 5  
A1CRA C04 C09 DOUB Y N 6  
A1CRA C07 O11 SING N N 7  
A1CRA C07 C08 DOUB Y N 8  
A1CRA N01 C02 SING N N 9  
A1CRA C09 C08 SING Y N 10 
A1CRA C08 I10 SING N N 11 
A1CRA N01 H1  SING N N 12 
A1CRA N01 H2  SING N N 13 
A1CRA C02 H4  SING N N 14 
A1CRA C02 H5  SING N N 15 
A1CRA C03 H6  SING N N 16 
A1CRA C03 H7  SING N N 17 
A1CRA C05 H8  SING N N 18 
A1CRA C06 H9  SING N N 19 
A1CRA C09 H10 SING N N 20 
A1CRA O11 H11 SING N N 21 
# 
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 
A1CRA SMILES           ACDLabs              14.52   "Ic1cc(CCN)ccc1O"                                                  
A1CRA InChI            InChI                1.06    "InChI=1S/C8H10INO/c9-7-5-6(3-4-10)1-2-8(7)11/h1-2,5,11H,3-4,10H2" 
A1CRA InChIKey         InChI                1.06    XJAUFQWJQUNMMW-UHFFFAOYSA-N                                        
A1CRA SMILES_CANONICAL CACTVS               3.385   "NCCc1ccc(O)c(I)c1"                                                
A1CRA SMILES           CACTVS               3.385   "NCCc1ccc(O)c(I)c1"                                                
A1CRA SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(cc1CCN)I)O"                                                
A1CRA SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(cc1CCN)I)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 
A1CRA "SYSTEMATIC NAME" ACDLabs              14.52   "4-(2-aminoethyl)-2-iodophenol"      
A1CRA "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-(2-azanylethyl)-2-iodanyl-phenol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CRA "Create component" 2025-08-26 RCSB 
A1CRA "Initial release"  2025-10-22 RCSB 
# 
