data_MCH
#

_chem_comp.id                                   MCH
_chem_comp.name                                 trichloromethane
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C H Cl3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "Chloroform CHCl3"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2009-02-16
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       119.378
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    MCH
_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       3G4Q
_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
MCH  C1   C1   C   0  1  N  N  N  17.685  4.900  15.593   0.000   0.000   0.526  C1   MCH  1  
MCH  CL2  CL2  CL  0  0  N  N  N  17.261  5.454  17.257   0.851   1.471  -0.075  CL2  MCH  2  
MCH  CL1  CL1  CL  0  0  N  N  N  19.017  3.688  15.656  -1.700   0.001  -0.075  CL1  MCH  3  
MCH  CL3  CL3  CL  0  0  N  N  N  16.249  4.114  14.859   0.849  -1.473  -0.075  CL3  MCH  4  
MCH  H1   H1   H   0  1  N  N  N  18.005  5.769  15.000  -0.000   0.000   1.616  H1   MCH  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
MCH  CL3  C1   SING  N  N  1  
MCH  C1   CL1  SING  N  N  2  
MCH  C1   CL2  SING  N  N  3  
MCH  C1   H1   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
MCH  SMILES            ACDLabs               10.04  "ClC(Cl)Cl"  
MCH  SMILES_CANONICAL  CACTVS                3.341  "ClC(Cl)Cl"  
MCH  SMILES            CACTVS                3.341  "ClC(Cl)Cl"  
MCH  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C(Cl)(Cl)Cl"  
MCH  SMILES            "OpenEye OEToolkits"  1.5.0  "C(Cl)(Cl)Cl"  
MCH  InChI             InChI                 1.03   "InChI=1S/CHCl3/c2-1(3)4/h1H"  
MCH  InChIKey          InChI                 1.03   HEDRZPFGACZZDS-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
MCH  "SYSTEMATIC NAME"  ACDLabs               10.04  trichloromethane  
MCH  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  trichloromethane  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
MCH  "Create component"   2009-02-16  RCSB  
MCH  "Modify descriptor"  2011-06-04  RCSB  
MCH  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     MCH
_pdbx_chem_comp_synonyms.name        "Chloroform CHCl3"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##