data_06C
#

_chem_comp.id                                   06C
_chem_comp.name                                 Iodomethane
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C H3 I"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "Methyl iodine"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2011-03-03
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       141.939
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    06C
_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       3POT
_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
06C  C1  C1  C  0  1  N  N  N  28.594  31.543  -7.934  -1.925   0.000  -0.000  C1  06C  1  
06C  H   H   H  0  1  N  N  N  28.168  31.365  -8.933  -2.289  -1.027   0.021  H   06C  2  
06C  HA  HA  H  0  1  N  N  N  29.506  32.151  -8.027  -2.289   0.495  -0.900  HA  06C  3  
06C  HB  HB  H  0  1  N  N  N  28.842  30.580  -7.464  -2.289   0.532   0.879  HB  06C  4  
06C  I1  I1  I  0  1  N  Y  N  27.193  32.561  -6.746   0.237  -0.000   0.000  I1  06C  5  
#   #
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
06C  C1  H   SING  N  N  1  
06C  C1  HA  SING  N  N  2  
06C  C1  HB  SING  N  N  3  
06C  C1  I1  SING  N  N  4  
#   #
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
06C  SMILES            ACDLabs               12.01  IC                           
06C  SMILES_CANONICAL  CACTVS                3.370  CI                           
06C  SMILES            CACTVS                3.370  CI                           
06C  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  CI                           
06C  SMILES            "OpenEye OEToolkits"  1.7.0  CI                           
06C  InChI             InChI                 1.03   InChI=1S/CH3I/c1-2/h1H3      
06C  InChIKey          InChI                 1.03   INQOMBQAUSQDDS-UHFFFAOYSA-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
06C  "SYSTEMATIC NAME"  ACDLabs               12.01  iodomethane  
06C  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.0  iodomethane  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
06C  "Create component"   2011-03-03  RCSB  
06C  "Modify descriptor"  2011-06-04  RCSB  
06C  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     06C
_pdbx_chem_comp_synonyms.name        "Methyl iodine"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##