data_DML
# 
_chem_comp.id                                    DML 
_chem_comp.name                                  "TERMINAL DIMETHYL" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        30.069 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DML 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
DML CM1  CM1  C 0 1 N N N 14.846 4.773 63.307 -0.819 -0.680 0.197 CM1  DML 1 
DML CM2  CM2  C 0 1 N N N 13.275 2.734 64.092 ?      ?      ?     CM2  DML 2 
DML HM11 1HM1 H 0 0 N N N 14.306 4.773 62.372 -1.806 -0.291 0.412 HM11 DML 3 
DML HM12 2HM1 H 0 0 N N N 14.306 4.773 64.242 0.000  0.000  0.000 HM12 DML 4 
DML HM13 3HM1 H 0 0 N N N 15.926 4.773 63.307 -0.652 -1.749 0.178 HM13 DML 5 
DML HM21 1HM2 H 0 0 N N N 12.735 2.734 63.157 ?      ?      ?     HM21 DML 6 
DML HM22 2HM2 H 0 0 N N N 12.735 2.734 65.027 ?      ?      ?     HM22 DML 7 
DML HM23 3HM2 H 0 0 N N N 14.355 2.734 64.092 ?      ?      ?     HM23 DML 8 
# 
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 
DML CM1 HM11 SING N N 1 
DML CM1 HM12 SING N N 2 
DML CM1 HM13 SING N N 3 
DML CM2 HM21 SING N N 4 
DML CM2 HM22 SING N N 5 
DML CM2 HM23 SING N N 6 
# 
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 
DML InChI            InChI                1.02b InChI=1/2CH4/h2*1H4       
DML InChIKey         InChI                1.02b CREMABGTGYGIQB-UHFFFAOYAL 
DML SMILES_CANONICAL CACTVS               3.341 [CH3].[CH3]               
DML SMILES           CACTVS               3.341 [CH3].[CH3]               
DML SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [CH3].[CH3]               
DML SMILES           "OpenEye OEToolkits" 1.5.0 [CH3].[CH3]               
# 
_pdbx_chem_comp_identifier.comp_id           DML 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        $l^{3}-carbane 
# 
