data_6OQ # _chem_comp.id 6OQ _chem_comp.name 2-ethyl-1,2-dihydro-1,2-azaborinine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H10 B N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-13 _chem_comp.pdbx_modified_date 2016-09-16 _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 106.961 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6OQ _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 5JWS _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 6OQ C01 C1 C 0 1 N N N -32.853 8.515 1.377 -2.895 0.473 0.000 C01 6OQ 1 6OQ C02 C2 C 0 1 N N N -32.080 7.584 2.260 -1.992 -0.762 -0.000 C02 6OQ 2 6OQ N04 N1 N 0 1 N N N -33.651 5.774 3.110 0.635 -1.328 0.000 N04 6OQ 3 6OQ C05 C3 C 0 1 N N N -34.347 5.215 4.049 1.919 -0.878 0.000 C05 6OQ 4 6OQ C06 C4 C 0 1 N N N -34.457 5.660 5.370 2.187 0.446 -0.000 C06 6OQ 5 6OQ C07 C5 C 0 1 N N N -33.797 6.768 5.788 1.181 1.413 -0.000 C07 6OQ 6 6OQ C08 C6 C 0 1 N N N -32.945 7.517 4.822 -0.134 1.071 0.000 C08 6OQ 7 6OQ B03 B1 B 0 1 N N N -32.937 6.897 3.381 -0.488 -0.310 0.000 B03 6OQ 8 6OQ H1 H1 H 0 1 N N N -32.180 8.950 0.624 -2.695 1.070 -0.890 H1 6OQ 9 6OQ H2 H2 H 0 1 N N N -33.657 7.959 0.872 -3.939 0.160 -0.000 H2 6OQ 10 6OQ H3 H3 H 0 1 N N N -33.290 9.320 1.986 -2.695 1.070 0.890 H3 6OQ 11 6OQ H4 H4 H 0 1 N N N -31.642 6.796 1.630 -2.192 -1.359 0.890 H4 6OQ 12 6OQ H5 H5 H 0 1 N N N -31.275 8.157 2.744 -2.192 -1.358 -0.890 H5 6OQ 13 6OQ H6 H6 H 0 1 N N N -34.894 4.321 3.787 2.734 -1.587 0.000 H6 6OQ 14 6OQ H7 H7 H 0 1 N N N -35.076 5.114 6.067 3.218 0.768 0.000 H7 6OQ 15 6OQ H8 H8 H 0 1 N N N -33.888 7.104 6.810 1.454 2.458 0.000 H8 6OQ 16 6OQ H9 H9 H 0 1 N N N -32.386 8.402 5.088 -0.899 1.833 -0.000 H9 6OQ 17 6OQ H10 H10 H 0 1 N N N -34.288 6.006 2.375 0.443 -2.279 -0.004 H10 6OQ 18 # 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 6OQ C01 C02 SING N N 1 6OQ C02 B03 SING N N 2 6OQ N04 B03 SING N N 3 6OQ N04 C05 SING N N 4 6OQ B03 C08 SING N N 5 6OQ C05 C06 DOUB N N 6 6OQ C08 C07 DOUB N N 7 6OQ C06 C07 SING N N 8 6OQ C01 H1 SING N N 9 6OQ C01 H2 SING N N 10 6OQ C01 H3 SING N N 11 6OQ C02 H4 SING N N 12 6OQ C02 H5 SING N N 13 6OQ C05 H6 SING N N 14 6OQ C06 H7 SING N N 15 6OQ C07 H8 SING N N 16 6OQ C08 H9 SING N N 17 6OQ N04 H10 SING N N 18 # 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 6OQ SMILES ACDLabs 12.01 CCB1NC=CC=C1 6OQ InChI InChI 1.03 InChI=1S/C6H10BN/c1-2-7-5-3-4-6-8-7/h3-6,8H,2H2,1H3 6OQ InChIKey InChI 1.03 LWNVLMFFYVOFEQ-UHFFFAOYSA-N 6OQ SMILES_CANONICAL CACTVS 3.385 CCB1NC=CC=C1 6OQ SMILES CACTVS 3.385 CCB1NC=CC=C1 6OQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "B1(C=CC=CN1)CC" 6OQ SMILES "OpenEye OEToolkits" 2.0.4 "B1(C=CC=CN1)CC" # 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 6OQ "SYSTEMATIC NAME" ACDLabs 12.01 2-ethyl-1,2-dihydro-1,2-azaborinine 6OQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-ethyl-1~{H}-1,2-azaborinine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6OQ "Create component" 2016-05-13 RCSB 6OQ "Initial release" 2016-09-21 RCSB #