data_32Y
# 
_chem_comp.id                                    32Y 
_chem_comp.name                                  6-amino-5-iodo-2H-chromen-2-one 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H6 I N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-06-04 
_chem_comp.pdbx_modified_date                    2014-10-10 
_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                        287.054 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     32Y 
_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        4PNS 
_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.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 
32Y C10 C1 C 0 1 N N N 25.248 34.881 30.624 -1.221 1.355  0.000  C10 32Y 1  
32Y C11 C2 C 0 1 Y N N 26.074 33.843 29.974 -0.983 -0.092 -0.000 C11 32Y 2  
32Y C12 C3 C 0 1 Y N N 27.175 34.103 29.113 0.318  -0.606 0.000  C12 32Y 3  
32Y N01 N1 N 0 1 N N N 29.043 33.273 27.662 1.806  -2.500 0.001  N01 32Y 4  
32Y C02 C4 C 0 1 Y N N 27.929 33.056 28.496 0.509  -1.977 0.000  C02 32Y 5  
32Y C03 C5 C 0 1 Y N N 27.538 31.654 28.775 -0.587 -2.837 0.000  C03 32Y 6  
32Y C04 C6 C 0 1 Y N N 26.437 31.364 29.598 -1.872 -2.337 -0.000 C04 32Y 7  
32Y C05 C7 C 0 1 Y N N 25.701 32.463 30.186 -2.085 -0.965 -0.001 C05 32Y 8  
32Y O06 O1 O 0 1 N N N 24.634 32.078 31.036 -3.339 -0.463 -0.001 O06 32Y 9  
32Y C07 C8 C 0 1 N N N 23.826 33.111 31.644 -3.565 0.860  -0.000 C07 32Y 10 
32Y O08 O2 O 0 1 N N N 22.962 32.673 32.363 -4.713 1.266  0.000  O08 32Y 11 
32Y C09 C9 C 0 1 N N N 24.140 34.513 31.363 -2.506 1.793  0.000  C09 32Y 12 
32Y I13 I1 I 0 1 N N N 27.634 36.094 28.695 1.964  0.688  -0.000 I13 32Y 13 
32Y H1  H1 H 0 1 N N N 25.509 35.924 30.522 -0.397 2.053  0.005  H1  32Y 14 
32Y H2  H2 H 0 1 N N N 29.196 34.256 27.558 1.942  -3.461 0.001  H2  32Y 15 
32Y H3  H3 H 0 1 N N N 29.853 32.852 28.071 2.570  -1.903 0.001  H3  32Y 16 
32Y H4  H4 H 0 1 N N N 28.107 30.845 28.340 -0.429 -3.905 0.000  H4  32Y 17 
32Y H5  H5 H 0 1 N N N 26.146 30.342 29.788 -2.714 -3.014 -0.000 H5  32Y 18 
32Y H6  H6 H 0 1 N N N 23.486 35.283 31.745 -2.717 2.852  0.004  H6  32Y 19 
# 
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 
32Y N01 C02 SING N N 1  
32Y C02 C03 DOUB Y N 2  
32Y C02 C12 SING Y N 3  
32Y I13 C12 SING N N 4  
32Y C03 C04 SING Y N 5  
32Y C12 C11 DOUB Y N 6  
32Y C04 C05 DOUB Y N 7  
32Y C11 C05 SING Y N 8  
32Y C11 C10 SING N N 9  
32Y C05 O06 SING N N 10 
32Y C10 C09 DOUB N N 11 
32Y O06 C07 SING N N 12 
32Y C09 C07 SING N N 13 
32Y C07 O08 DOUB N N 14 
32Y C10 H1  SING N N 15 
32Y N01 H2  SING N N 16 
32Y N01 H3  SING N N 17 
32Y C03 H4  SING N N 18 
32Y C04 H5  SING N N 19 
32Y C09 H6  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 
32Y SMILES           ACDLabs              12.01 "Ic2c(ccc1OC(=O)C=Cc12)N"                                         
32Y InChI            InChI                1.03  "InChI=1S/C9H6INO2/c10-9-5-1-4-8(12)13-7(5)3-2-6(9)11/h1-4H,11H2" 
32Y InChIKey         InChI                1.03  WWRAFPGUBABZSD-UHFFFAOYSA-N                                       
32Y SMILES_CANONICAL CACTVS               3.385 "Nc1ccc2OC(=O)C=Cc2c1I"                                           
32Y SMILES           CACTVS               3.385 "Nc1ccc2OC(=O)C=Cc2c1I"                                           
32Y SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(c(c1N)I)C=CC(=O)O2"                                       
32Y SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc2c(c(c1N)I)C=CC(=O)O2"                                       
# 
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 
32Y "SYSTEMATIC NAME" ACDLabs              12.01 6-amino-5-iodo-2H-chromen-2-one  
32Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 6-azanyl-5-iodanyl-chromen-2-one 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
32Y "Create component"  2014-06-04 RCSB 
32Y "Modify descriptor" 2014-09-05 RCSB 
32Y "Initial release"   2014-10-15 RCSB 
#