data_7BZ # _chem_comp.id 7BZ _chem_comp.name N,N-dimethylboranamine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C2 H8 B N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-30 _chem_comp.pdbx_modified_date 2017-03-03 _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 56.903 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7BZ _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 5THM _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 7BZ BN1 B1 B 0 1 N N N 19.763 30.872 18.102 -0.000 1.555 -0.000 BN1 7BZ 1 7BZ N1 N1 N 0 1 N N N 20.467 29.768 17.551 -0.000 0.045 -0.000 N1 7BZ 2 7BZ C3 C1 C 0 1 N N N 21.785 29.964 16.967 1.269 -0.687 -0.000 C3 7BZ 3 7BZ C2 C2 C 0 1 N N N 19.870 28.441 17.571 -1.269 -0.687 0.000 C2 7BZ 4 7BZ HN12 H1 H 0 0 N N N 18.676 30.710 18.584 -1.013 2.140 -0.000 HN12 7BZ 5 7BZ HN11 H2 H 0 0 N N N 20.255 31.966 18.085 1.013 2.140 0.004 HN11 7BZ 6 7BZ H32 H3 H 0 1 N N N 22.066 31.025 17.043 1.070 -1.759 0.000 H32 7BZ 7 7BZ H31 H4 H 0 1 N N N 22.520 29.350 17.507 1.840 -0.424 -0.890 H31 7BZ 8 7BZ H33 H5 H 0 1 N N N 21.765 29.665 15.908 1.840 -0.424 0.890 H33 7BZ 9 7BZ H23 H6 H 0 1 N N N 18.880 28.491 18.048 -1.584 -0.869 -1.027 H23 7BZ 10 7BZ H22 H7 H 0 1 N N N 19.762 28.072 16.540 -1.138 -1.640 0.514 H22 7BZ 11 7BZ H21 H8 H 0 1 N N N 20.517 27.757 18.139 -2.028 -0.098 0.514 H21 7BZ 12 # 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 7BZ C3 N1 SING N N 1 7BZ N1 C2 SING N N 2 7BZ N1 BN1 SING N N 3 7BZ BN1 HN12 SING N N 4 7BZ BN1 HN11 SING N N 5 7BZ C3 H32 SING N N 6 7BZ C3 H31 SING N N 7 7BZ C3 H33 SING N N 8 7BZ C2 H23 SING N N 9 7BZ C2 H22 SING N N 10 7BZ C2 H21 SING N N 11 # 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 7BZ SMILES ACDLabs 12.01 "BN(C)C" 7BZ InChI InChI 1.03 "InChI=1S/C2H8BN/c1-4(2)3/h3H2,1-2H3" 7BZ InChIKey InChI 1.03 SDWBRBLWPQDUQP-UHFFFAOYSA-N 7BZ SMILES_CANONICAL CACTVS 3.385 "BN(C)C" 7BZ SMILES CACTVS 3.385 "BN(C)C" 7BZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "BN(C)C" 7BZ SMILES "OpenEye OEToolkits" 2.0.6 "BN(C)C" # 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 7BZ "SYSTEMATIC NAME" ACDLabs 12.01 N,N-dimethylboranamine 7BZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-boranyl-~{N}-methyl-methanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7BZ "Create component" 2016-09-30 RCSB 7BZ "Initial release" 2017-03-08 RCSB #