data_SBZ # _chem_comp.id SBZ _chem_comp.name "[4-(1,3,2-DIOXABOROLAN-2-YLOXY)METHYL]BENZAMIDINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 B N2 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 221.041 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SBZ _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 1S85 _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 SBZ BD BD B 0 1 N N N 35.808 26.381 7.997 -3.175 -0.014 0.350 BD SBZ 1 SBZ OE1 OE1 O 0 1 N N N 35.155 25.953 9.151 -1.782 -0.122 0.601 OE1 SBZ 2 SBZ OE2 OE2 O 0 1 N N N 35.311 25.642 6.913 -4.208 -0.302 1.287 OE2 SBZ 3 SBZ OE3 OE3 O 0 1 N N N 37.211 26.166 8.015 -3.765 0.406 -0.881 OE3 SBZ 4 SBZ CZ2 CZ2 C 0 1 N N N 36.226 24.605 6.624 -5.468 -0.091 0.618 CZ2 SBZ 5 SBZ CZ3 CZ3 C 0 1 N N N 37.553 25.062 7.209 -5.086 -0.191 -0.880 CZ3 SBZ 6 SBZ CZ1 CZ1 C 0 1 N N N 35.498 26.535 10.398 -1.114 0.260 -0.603 CZ1 SBZ 7 SBZ CH CH C 0 1 Y N N 34.380 27.156 11.198 0.377 0.167 -0.402 CH SBZ 8 SBZ CQ1 CQ1 C 0 1 Y N N 34.078 26.728 12.502 1.037 -1.015 -0.684 CQ1 SBZ 9 SBZ CQ2 CQ2 C 0 1 Y N N 33.683 28.234 10.640 1.079 1.265 0.063 CQ2 SBZ 10 SBZ CI1 CI1 C 0 1 Y N N 33.081 27.390 13.246 2.402 -1.107 -0.502 CI1 SBZ 11 SBZ CI2 CI2 C 0 1 Y N N 32.735 28.929 11.400 2.443 1.184 0.255 CI2 SBZ 12 SBZ CK CK C 0 1 Y N N 32.417 28.516 12.712 3.116 -0.004 -0.032 CK SBZ 13 SBZ CL CL C 0 1 N N N 31.476 29.244 13.476 4.579 -0.095 0.166 CL SBZ 14 SBZ NM1 NM1 N 1 1 N N N 30.920 28.740 14.580 5.136 -1.262 0.487 NM1 SBZ 15 SBZ NM2 NM2 N 0 1 N N N 31.112 30.493 13.164 5.340 0.989 0.023 NM2 SBZ 16 SBZ HZ22 2HZ2 H 0 0 N N N 36.315 24.436 5.552 -6.182 -0.870 0.887 HZ22 SBZ 17 SBZ HZ23 3HZ2 H 0 0 N N N 35.898 23.698 7.131 -5.867 0.896 0.849 HZ23 SBZ 18 SBZ HZ32 2HZ3 H 0 0 N N N 38.228 25.371 6.415 -5.049 -1.231 -1.206 HZ32 SBZ 19 SBZ HZ33 3HZ3 H 0 0 N N N 37.998 24.273 7.814 -5.774 0.385 -1.498 HZ33 SBZ 20 SBZ HZ12 2HZ1 H 0 0 N N N 36.008 25.793 11.006 -1.383 1.285 -0.858 HZ12 SBZ 21 SBZ HZ13 3HZ1 H 0 0 N N N 36.225 27.312 10.166 -1.414 -0.406 -1.412 HZ13 SBZ 22 SBZ HQ1 HQ1 H 0 1 N N N 34.619 25.906 12.951 0.484 -1.868 -1.047 HQ1 SBZ 23 SBZ HQ2 HQ2 H 0 1 N N N 33.910 28.560 9.637 0.558 2.185 0.281 HQ2 SBZ 24 SBZ HI1 HI1 H 0 1 N N N 32.898 27.067 14.258 2.916 -2.030 -0.722 HI1 SBZ 25 SBZ HI2 HI2 H 0 1 N N N 32.245 29.778 10.946 2.990 2.042 0.618 HI2 SBZ 26 SBZ HM12 2HM1 H 0 0 N N N 31.102 27.786 14.857 4.582 -2.052 0.591 HM12 SBZ 27 SBZ HM13 3HM1 H 0 0 N N N 30.255 29.295 15.096 6.096 -1.322 0.617 HM13 SBZ 28 SBZ HM22 2HM2 H 0 0 N N N 31.566 30.980 12.406 6.299 0.929 0.153 HM22 SBZ 29 SBZ HM23 3HM2 H 0 0 N N N 30.461 30.985 13.758 4.935 1.838 -0.215 HM23 SBZ 30 # 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 SBZ BD OE1 SING N N 1 SBZ BD OE2 SING N N 2 SBZ BD OE3 SING N N 3 SBZ OE1 CZ1 SING N N 4 SBZ OE2 CZ2 SING N N 5 SBZ OE3 CZ3 SING N N 6 SBZ CZ2 CZ3 SING N N 7 SBZ CZ2 HZ22 SING N N 8 SBZ CZ2 HZ23 SING N N 9 SBZ CZ3 HZ32 SING N N 10 SBZ CZ3 HZ33 SING N N 11 SBZ CZ1 CH SING N N 12 SBZ CZ1 HZ12 SING N N 13 SBZ CZ1 HZ13 SING N N 14 SBZ CH CQ1 DOUB Y N 15 SBZ CH CQ2 SING Y N 16 SBZ CQ1 CI1 SING Y N 17 SBZ CQ1 HQ1 SING N N 18 SBZ CQ2 CI2 DOUB Y N 19 SBZ CQ2 HQ2 SING N N 20 SBZ CI1 CK DOUB Y N 21 SBZ CI1 HI1 SING N N 22 SBZ CI2 CK SING Y N 23 SBZ CI2 HI2 SING N N 24 SBZ CK CL SING N N 25 SBZ CL NM1 DOUB N N 26 SBZ CL NM2 SING N N 27 SBZ NM1 HM12 SING N N 28 SBZ NM1 HM13 SING N N 29 SBZ NM2 HM22 SING N N 30 SBZ NM2 HM23 SING N N 31 # 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 SBZ SMILES ACDLabs 10.04 "O(B1OCCO1)Cc2ccc(C(=[NH2+])\N)cc2" SBZ SMILES_CANONICAL CACTVS 3.341 "NC(=[NH2+])c1ccc(COB2OCCO2)cc1" SBZ SMILES CACTVS 3.341 "NC(=[NH2+])c1ccc(COB2OCCO2)cc1" SBZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "B1(OCCO1)OCc2ccc(cc2)C(=[NH2+])N" SBZ SMILES "OpenEye OEToolkits" 1.5.0 "B1(OCCO1)OCc2ccc(cc2)C(=[NH2+])N" SBZ InChI InChI 1.03 "InChI=1S/C10H13BN2O3/c12-10(13)9-3-1-8(2-4-9)7-16-11-14-5-6-15-11/h1-4H,5-7H2,(H3,12,13)/p+1" SBZ InChIKey InChI 1.03 XCLFQXCQQHVLJQ-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 SBZ "SYSTEMATIC NAME" ACDLabs 10.04 "amino{4-[(1,3,2-dioxaborolan-2-yloxy)methyl]phenyl}methaniminium" SBZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[amino-[4-(1,3,2-dioxaborolan-2-yloxymethyl)phenyl]methylidene]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SBZ "Create component" 2004-02-02 RCSB SBZ "Modify descriptor" 2011-06-04 RCSB #