data_412 # _chem_comp.id 412 _chem_comp.name "(R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENETHYL)GUANIDINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H18 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 263.101 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 412 _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 1ZML _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 412 C01 C01 C 0 1 Y N N 8.898 72.039 81.736 1.509 0.610 -0.832 C01 412 1 412 C02 C02 C 0 1 Y N N 7.772 72.542 82.488 0.725 -0.441 -1.274 C02 412 2 412 C03 C03 C 0 1 Y N N 7.798 72.564 83.938 -0.625 -0.464 -0.991 C03 412 3 412 C04 C04 C 0 1 Y N N 8.952 72.089 84.665 -1.201 0.579 -0.269 C04 412 4 412 C05 C05 C 0 1 Y N N 10.062 71.591 83.899 -0.408 1.639 0.169 C05 412 5 412 C06 C06 C 0 1 Y N N 10.035 71.569 82.462 0.942 1.649 -0.115 C06 412 6 412 C07 C07 C 0 1 N N N 8.874 72.028 80.212 2.984 0.627 -1.140 C07 412 7 412 C08 C08 C 0 1 N N N 9.636 73.178 79.562 3.748 -0.072 -0.013 C08 412 8 412 B B B 0 1 N N N 9.030 72.107 86.212 -2.738 0.562 0.052 B 412 9 412 O10 O10 O 0 1 N N N 8.032 72.913 86.868 -3.655 -0.459 -0.344 O10 412 10 412 C11 C11 C 0 1 N N R 7.357 72.090 87.765 -4.732 -0.384 0.624 C11 412 11 412 C12 C12 C 0 1 N N N 8.265 70.901 87.971 -4.819 1.144 0.868 C12 412 12 412 O13 O13 O 0 1 N N N 8.963 70.788 86.746 -3.442 1.564 0.778 O13 412 13 412 C14 C14 C 0 1 N N N 7.036 72.790 89.090 -6.038 -0.919 0.032 C14 412 14 412 O15 O15 O 0 1 N N N 6.206 73.904 88.857 -5.965 -2.343 -0.071 O15 412 15 412 N16 N16 N 0 1 N N N 11.072 73.032 79.826 5.182 -0.056 -0.312 N16 412 16 412 C17 C17 C 0 1 N N N 11.930 72.243 79.011 6.073 -0.630 0.564 C17 412 17 412 N18 N18 N 0 1 N N N 13.182 72.146 79.278 5.642 -1.190 1.659 N18 412 18 412 N19 N19 N 0 1 N N N 11.416 71.553 77.895 7.419 -0.615 0.284 N19 412 19 412 H02 H02 H 0 1 N N N 6.900 72.906 81.964 1.173 -1.249 -1.834 H02 412 20 412 H03 H03 H 0 1 N N N 6.944 72.940 84.481 -1.235 -1.287 -1.332 H03 412 21 412 H05 H05 H 0 1 N N N 10.937 71.225 84.416 -0.849 2.450 0.729 H05 412 22 412 H06 H06 H 0 1 N N N 10.890 71.190 81.921 1.558 2.469 0.223 H06 412 23 412 H071 1H07 H 0 0 N N N 7.821 72.135 79.911 3.326 1.659 -1.224 H071 412 24 412 H072 2H07 H 0 0 N N N 9.331 71.086 79.874 3.166 0.106 -2.080 H072 412 25 412 H081 1H08 H 0 0 N N N 9.284 74.132 79.982 3.406 -1.104 0.071 H081 412 26 412 H082 2H08 H 0 0 N N N 9.461 73.164 78.476 3.566 0.449 0.927 H082 412 27 412 H11 H11 H 0 1 N N N 6.375 71.798 87.365 -4.476 -0.912 1.542 H11 412 28 412 H121 1H12 H 0 0 N N N 7.710 69.986 88.226 -5.222 1.354 1.859 H121 412 29 412 H122 2H12 H 0 0 N N N 8.955 71.065 88.812 -5.420 1.625 0.097 H122 412 30 412 H141 1H14 H 0 0 N N N 7.973 73.128 89.556 -6.870 -0.644 0.680 H141 412 31 412 H142 2H14 H 0 0 N N N 6.519 72.085 89.758 -6.191 -0.490 -0.958 H142 412 32 412 H15 H15 H 0 1 N N N 6.019 74.338 89.681 -6.805 -2.639 -0.447 H15 412 33 412 H16 H16 H 0 1 N N N 11.464 73.508 80.613 5.503 0.360 -1.127 H16 412 34 412 H18 H18 H 0 1 N N N 13.633 71.556 78.608 4.692 -1.201 1.857 H18 412 35 412 H191 1H19 H 0 0 N N N 11.956 70.981 77.278 8.047 -1.020 0.901 H191 412 36 412 H192 2H19 H 0 0 N N N 10.434 71.718 77.809 7.739 -0.202 -0.534 H192 412 37 # 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 412 C01 C02 SING Y N 1 412 C01 C06 DOUB Y N 2 412 C01 C07 SING N N 3 412 C02 C03 DOUB Y N 4 412 C02 H02 SING N N 5 412 C03 C04 SING Y N 6 412 C03 H03 SING N N 7 412 C04 C05 DOUB Y N 8 412 C04 B SING N N 9 412 C05 C06 SING Y N 10 412 C05 H05 SING N N 11 412 C06 H06 SING N N 12 412 C07 C08 SING N N 13 412 C07 H071 SING N N 14 412 C07 H072 SING N N 15 412 C08 N16 SING N N 16 412 C08 H081 SING N N 17 412 C08 H082 SING N N 18 412 B O10 SING N N 19 412 B O13 SING N N 20 412 O10 C11 SING N N 21 412 C11 C12 SING N N 22 412 C11 C14 SING N N 23 412 C11 H11 SING N N 24 412 C12 O13 SING N N 25 412 C12 H121 SING N N 26 412 C12 H122 SING N N 27 412 C14 O15 SING N N 28 412 C14 H141 SING N N 29 412 C14 H142 SING N N 30 412 O15 H15 SING N N 31 412 N16 C17 SING N N 32 412 N16 H16 SING N N 33 412 C17 N18 DOUB N N 34 412 C17 N19 SING N N 35 412 N18 H18 SING N N 36 412 N19 H191 SING N N 37 412 N19 H192 SING N N 38 # 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 412 SMILES ACDLabs 10.04 "OCC1OB(OC1)c2ccc(cc2)CCNC(=[N@H])N" 412 SMILES_CANONICAL CACTVS 3.341 "NC(=N)NCCc1ccc(cc1)B2OC[C@@H](CO)O2" 412 SMILES CACTVS 3.341 "NC(=N)NCCc1ccc(cc1)B2OC[CH](CO)O2" 412 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(\N)/NCCc1ccc(cc1)B2OC[C@H](O2)CO" 412 SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(N)NCCc1ccc(cc1)B2OCC(O2)CO" 412 InChI InChI 1.03 "InChI=1S/C12H18BN3O3/c14-12(15)16-6-5-9-1-3-10(4-2-9)13-18-8-11(7-17)19-13/h1-4,11,17H,5-8H2,(H4,14,15,16)/t11-/m1/s1" 412 InChIKey InChI 1.03 ZYCNKSJMJFKCBX-LLVKDONJSA-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 412 "SYSTEMATIC NAME" ACDLabs 10.04 "1-(2-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl)guanidine" 412 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[2-[4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl]ethyl]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 412 "Create component" 2005-06-02 RCSB 412 "Modify descriptor" 2011-06-04 RCSB #