data_427 # _chem_comp.id 427 _chem_comp.name "(R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENYL)GUANIDINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 B N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-06-02 _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 235.047 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 427 _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 1ZMN _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 427 C01 C01 C 0 1 Y N N 11.717 49.790 21.338 2.601 -0.503 0.264 C01 427 1 427 C02 C02 C 0 1 Y N N 11.348 51.148 21.650 1.859 0.643 0.538 C02 427 2 427 C03 C03 C 0 1 Y N N 11.404 51.640 22.988 0.485 0.606 0.470 C03 427 3 427 C04 C04 C 0 1 Y N N 11.829 50.789 24.055 -0.165 -0.583 0.137 C04 427 4 427 C05 C05 C 0 1 Y N N 12.200 49.439 23.746 0.580 -1.732 -0.132 C05 427 5 427 C06 C06 C 0 1 Y N N 12.145 48.946 22.412 1.955 -1.690 -0.068 C06 427 6 427 N07 N07 N 0 1 N N N 11.645 49.325 20.008 3.991 -0.463 0.328 N07 427 7 427 C08 C08 C 0 1 N N N 11.684 50.162 18.846 4.673 0.626 -0.169 C08 427 8 427 B B B 0 1 N N N 11.895 51.292 25.494 -1.733 -0.628 0.064 B 427 9 427 O10 O10 O 0 1 N N N 12.750 52.428 25.618 -2.606 0.472 0.321 O10 427 10 427 C11 C11 C 0 1 N N R 12.114 53.394 26.427 -3.816 0.163 -0.416 C11 427 11 427 C12 C12 C 0 1 N N N 10.884 52.688 26.985 -3.897 -1.374 -0.244 C12 427 12 427 O13 O13 O 0 1 N N N 10.609 51.698 26.001 -2.512 -1.775 -0.263 O13 427 13 427 C14 C14 C 0 1 N N N 13.106 53.878 27.514 -5.030 0.851 0.212 C14 427 14 427 O15 O15 O 0 1 N N N 12.451 54.359 28.672 -4.981 2.251 -0.066 O15 427 15 427 N16 N16 N 0 1 N N N 12.205 51.348 18.789 5.963 0.716 -0.008 N16 427 16 427 N17 N17 N 0 1 N N N 11.110 49.633 17.668 3.992 1.618 -0.834 N17 427 17 427 H02 H02 H 0 1 N N N 11.023 51.805 20.857 2.363 1.563 0.795 H02 427 18 427 H03 H03 H 0 1 N N N 11.123 52.662 23.196 -0.090 1.497 0.678 H03 427 19 427 H05 H05 H 0 1 N N N 12.527 48.784 24.540 0.079 -2.654 -0.390 H05 427 20 427 H06 H06 H 0 1 N N N 12.429 47.924 22.208 2.532 -2.579 -0.277 H06 427 21 427 H07 H07 H 0 1 N N N 11.561 48.339 19.866 4.480 -1.202 0.723 H07 427 22 427 H11 H11 H 0 1 N N N 11.805 54.302 25.889 -3.717 0.434 -1.467 H11 427 23 427 H121 1H12 H 0 0 N N N 10.038 53.369 27.159 -4.441 -1.827 -1.073 H121 427 24 427 H122 2H12 H 0 0 N N N 11.085 52.239 27.969 -4.360 -1.632 0.709 H122 427 25 427 H141 1H14 H 0 0 N N N 13.689 54.708 27.090 -5.944 0.429 -0.206 H141 427 26 427 H142 2H14 H 0 0 N N N 13.746 53.031 27.803 -5.018 0.694 1.291 H142 427 27 427 H15 H15 H 0 1 N N N 13.084 54.467 29.372 -5.762 2.646 0.347 H15 427 28 427 H16 H16 H 0 1 N N N 12.112 51.735 17.872 6.432 0.059 0.529 H16 427 29 427 H171 1H17 H 0 0 N N N 11.074 50.111 16.790 4.472 2.385 -1.184 H171 427 30 427 H172 2H17 H 0 0 N N N 10.745 48.716 17.830 3.032 1.549 -0.957 H172 427 31 # 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 427 C01 C02 SING Y N 1 427 C01 C06 DOUB Y N 2 427 C01 N07 SING N N 3 427 C02 C03 DOUB Y N 4 427 C02 H02 SING N N 5 427 C03 C04 SING Y N 6 427 C03 H03 SING N N 7 427 C04 C05 DOUB Y N 8 427 C04 B SING N N 9 427 C05 C06 SING Y N 10 427 C05 H05 SING N N 11 427 C06 H06 SING N N 12 427 N07 C08 SING N N 13 427 N07 H07 SING N N 14 427 C08 N16 DOUB N N 15 427 C08 N17 SING N N 16 427 B O10 SING N N 17 427 B O13 SING N N 18 427 O10 C11 SING N N 19 427 C11 C12 SING N N 20 427 C11 C14 SING N N 21 427 C11 H11 SING N N 22 427 C12 O13 SING N N 23 427 C12 H121 SING N N 24 427 C12 H122 SING N N 25 427 C14 O15 SING N N 26 427 C14 H141 SING N N 27 427 C14 H142 SING N N 28 427 O15 H15 SING N N 29 427 N16 H16 SING N N 30 427 N17 H171 SING N N 31 427 N17 H172 SING N N 32 # 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 427 SMILES ACDLabs 10.04 "OCC1OB(OC1)c2ccc(NC(=[N@H])N)cc2" 427 SMILES_CANONICAL CACTVS 3.341 "NC(=N)Nc1ccc(cc1)B2OC[C@@H](CO)O2" 427 SMILES CACTVS 3.341 "NC(=N)Nc1ccc(cc1)B2OC[CH](CO)O2" 427 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(\N)/Nc1ccc(cc1)B2OC[C@H](O2)CO" 427 SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(N)Nc1ccc(cc1)B2OCC(O2)CO" 427 InChI InChI 1.03 "InChI=1S/C10H14BN3O3/c12-10(13)14-8-3-1-7(2-4-8)11-16-6-9(5-15)17-11/h1-4,9,15H,5-6H2,(H4,12,13,14)/t9-/m1/s1" 427 InChIKey InChI 1.03 PTRUIYBNRUNGLM-SECBINFHSA-N # 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 427 "SYSTEMATIC NAME" ACDLabs 10.04 "1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}guanidine" 427 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl]guanidine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 427 "Create component" 2005-06-02 RCSB 427 "Modify descriptor" 2011-06-04 RCSB #