data_DYB # _chem_comp.id DYB _chem_comp.name "4-(1,3,2-DIOXABOROLAN-2-YLOXY)BUTAN-1-AMINIUM" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H15 B N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2004-02-02 _chem_comp.pdbx_modified_date 2011-06-04 _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 159.999 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DYB _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 N _chem_comp.pdbx_model_coordinates_db_code 1S84 _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 DYB BD BD B 0 1 N N N 35.860 27.197 8.006 1.876 0.381 0.047 BD DYB 1 DYB OE1 OE1 O 0 1 N N N 35.108 27.178 9.181 0.634 1.061 -0.060 OE1 DYB 2 DYB OE2 OE2 O 0 1 N N N 36.966 26.336 8.071 3.160 0.995 -0.003 OE2 DYB 3 DYB CZ2 CZ2 C 0 1 N N N 37.188 25.710 6.830 4.143 -0.054 0.113 CZ2 DYB 4 DYB OE3 OE3 O 0 1 N N N 35.165 26.761 6.860 2.036 -1.026 0.227 OE3 DYB 5 DYB CZ3 CZ3 C 0 1 N N N 35.862 25.789 6.101 3.353 -1.318 -0.307 CZ3 DYB 6 DYB CZ1 CZ1 C 0 1 N N N 34.128 28.168 9.465 -0.390 0.070 0.040 CZ1 DYB 7 DYB CH CH C 0 1 N N N 33.507 28.056 10.856 -1.762 0.740 -0.068 CH DYB 8 DYB CQ CQ C 0 1 N N N 32.765 29.336 11.276 -2.858 -0.322 0.040 CQ DYB 9 DYB CI CI C 0 1 N N N 32.191 29.194 12.686 -4.229 0.348 -0.068 CI DYB 10 DYB NK NK N 1 1 N N N 31.503 30.426 13.105 -5.282 -0.672 0.035 NK DYB 11 DYB HZ22 2HZ2 H 0 0 N N N 37.502 24.672 6.913 4.978 0.123 -0.565 HZ22 DYB 12 DYB HZ23 3HZ2 H 0 0 N N N 37.935 26.288 6.290 4.493 -0.142 1.142 HZ23 DYB 13 DYB HZ32 2HZ3 H 0 0 N N N 35.355 24.830 6.133 3.325 -1.419 -1.392 HZ32 DYB 14 DYB HZ33 3HZ3 H 0 0 N N N 36.004 26.074 5.065 3.771 -2.212 0.155 HZ33 DYB 15 DYB HZ12 2HZ1 H 0 0 N N N 34.594 29.146 9.374 -0.310 -0.440 1.000 HZ12 DYB 16 DYB HZ13 3HZ1 H 0 0 N N N 33.355 28.103 8.708 -0.275 -0.654 -0.767 HZ13 DYB 17 DYB HH2 2HH H 0 1 N N N 32.831 27.201 10.886 -1.842 1.250 -1.028 HH2 DYB 18 DYB HH3 3HH H 0 1 N N N 34.316 27.885 11.565 -1.877 1.464 0.739 HH3 DYB 19 DYB HQ2 2HQ H 0 1 N N N 31.960 29.554 10.573 -2.777 -0.832 1.000 HQ2 DYB 20 DYB HQ3 3HQ H 0 1 N N N 33.466 30.173 11.274 -2.743 -1.046 -0.767 HQ3 DYB 21 DYB HI2 2HI H 0 1 N N N 33.005 28.989 13.382 -4.310 0.858 -1.028 HI2 DYB 22 DYB HI3 3HI H 0 1 N N N 31.482 28.365 12.706 -4.344 1.072 0.738 HI3 DYB 23 DYB HK1 1HK H 0 1 N N N 32.138 31.207 13.072 -6.186 -0.230 -0.037 HK1 DYB 24 DYB HK2 2HK H 0 1 N N N 31.175 30.324 14.050 -5.207 -1.144 0.923 HK2 DYB 25 DYB HK3 3HK H 0 1 N N N 30.710 30.602 12.503 -5.175 -1.342 -0.712 HK3 DYB 26 # 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 DYB BD OE1 SING N N 1 DYB BD OE2 SING N N 2 DYB BD OE3 SING N N 3 DYB OE1 CZ1 SING N N 4 DYB OE2 CZ2 SING N N 5 DYB CZ2 CZ3 SING N N 6 DYB CZ2 HZ22 SING N N 7 DYB CZ2 HZ23 SING N N 8 DYB OE3 CZ3 SING N N 9 DYB CZ3 HZ32 SING N N 10 DYB CZ3 HZ33 SING N N 11 DYB CZ1 CH SING N N 12 DYB CZ1 HZ12 SING N N 13 DYB CZ1 HZ13 SING N N 14 DYB CH CQ SING N N 15 DYB CH HH2 SING N N 16 DYB CH HH3 SING N N 17 DYB CQ CI SING N N 18 DYB CQ HQ2 SING N N 19 DYB CQ HQ3 SING N N 20 DYB CI NK SING N N 21 DYB CI HI2 SING N N 22 DYB CI HI3 SING N N 23 DYB NK HK1 SING N N 24 DYB NK HK2 SING N N 25 DYB NK HK3 SING N N 26 # 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 DYB SMILES ACDLabs 10.04 "O(B1OCCO1)CCCC[NH3+]" DYB SMILES_CANONICAL CACTVS 3.341 "[NH3+]CCCCOB1OCCO1" DYB SMILES CACTVS 3.341 "[NH3+]CCCCOB1OCCO1" DYB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "B1(OCCO1)OCCCC[NH3+]" DYB SMILES "OpenEye OEToolkits" 1.5.0 "B1(OCCO1)OCCCC[NH3+]" DYB InChI InChI 1.03 InChI=1S/C6H14BNO3/c8-3-1-2-4-9-7-10-5-6-11-7/h1-6,8H2/p+1 DYB InChIKey InChI 1.03 KTZDASPSWBAPAR-UHFFFAOYSA-O # 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 DYB "SYSTEMATIC NAME" ACDLabs 10.04 "4-(1,3,2-dioxaborolan-2-yloxy)butan-1-aminium" DYB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(1,3,2-dioxaborolan-2-yloxy)butylazanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DYB "Create component" 2004-02-02 RCSB DYB "Modify descriptor" 2011-06-04 RCSB #