data_I2I
# 
_chem_comp.id                                    I2I 
_chem_comp.name                                  "molecular iodine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               I2 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-09-05 
_chem_comp.pdbx_modified_date                    2014-09-26 
_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                        253.809 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I2I 
_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        4R1T 
_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 
I2I I1 I1 I 0 1 N N N 3.148 52.346 0.548 -1.330 0.000 -0.000 I1 I2I 1 
I2I I2 I2 I 0 1 N N N 5.059 52.049 2.438 1.330  0.000 -0.000 I2 I2I 2 
# 
_chem_comp_bond.comp_id              I2I 
_chem_comp_bond.atom_id_1            I1 
_chem_comp_bond.atom_id_2            I2 
_chem_comp_bond.value_order          SING 
_chem_comp_bond.pdbx_aromatic_flag   N 
_chem_comp_bond.pdbx_stereo_config   N 
_chem_comp_bond.pdbx_ordinal         1 
# 
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 
I2I SMILES           ACDLabs              12.01 II                          
I2I InChI            InChI                1.03  InChI=1S/I2/c1-2            
I2I InChIKey         InChI                1.03  PNDPGZBMCMUPRI-UHFFFAOYSA-N 
I2I SMILES_CANONICAL CACTVS               3.385 II                          
I2I SMILES           CACTVS               3.385 II                          
I2I SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 II                          
I2I SMILES           "OpenEye OEToolkits" 1.7.6 II                          
# 
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 
I2I "SYSTEMATIC NAME" ACDLabs              12.01 iodine             
I2I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "molecular iodine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
I2I "Create component" 2014-09-05 RCSB 
I2I "Initial release"  2014-10-01 RCSB 
#