data_OKP # _chem_comp.id OKP _chem_comp.name "{5-[(3-aminopropyl)amino]pentyl}boronic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H21 B N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-26 _chem_comp.pdbx_modified_date 2019-09-13 _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 188.076 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OKP _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 6PHT _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 OKP C10 C1 C 0 1 N N N 27.809 35.436 73.432 -3.872 -0.773 -0.012 C10 OKP 1 OKP B11 B1 B 0 1 N N N 26.619 35.991 74.161 -5.182 0.093 -0.001 B11 OKP 2 OKP C02 C2 C 0 1 N N N 34.333 33.962 72.071 6.035 -0.361 0.015 C02 OKP 3 OKP C03 C3 C 0 1 N N N 34.194 34.846 73.260 4.737 0.448 0.025 C03 OKP 4 OKP C04 C4 C 0 1 N N N 33.368 35.963 72.921 3.541 -0.506 0.007 C04 OKP 5 OKP C06 C5 C 0 1 N N N 31.107 35.349 72.522 1.122 -0.615 0.001 C06 OKP 6 OKP C07 C6 C 0 1 N N N 30.086 35.162 71.441 -0.154 0.228 0.012 C07 OKP 7 OKP C08 C7 C 0 1 N N N 29.048 36.205 71.535 -1.375 -0.694 -0.005 C08 OKP 8 OKP C09 C8 C 0 1 N N N 28.719 36.455 72.934 -2.651 0.149 0.005 C09 OKP 9 OKP N01 N1 N 0 1 N N N 33.771 32.697 72.274 7.183 0.556 0.032 N01 OKP 10 OKP N05 N2 N 0 1 N N N 32.377 35.528 71.955 2.294 0.271 0.017 N05 OKP 11 OKP O12 O1 O 0 1 N N N 26.365 37.312 74.069 -6.452 -0.542 -0.013 O12 OKP 12 OKP O13 O2 O 0 1 N N N 25.868 35.151 74.885 -5.096 1.510 0.022 O13 OKP 13 OKP H1 H1 H 0 1 N N N 27.448 34.846 72.577 -3.854 -1.416 0.868 H1 OKP 14 OKP H2 H2 H 0 1 N N N 28.364 34.782 74.121 -3.850 -1.388 -0.911 H2 OKP 15 OKP H3 H3 H 0 1 N N N 35.403 33.840 71.845 6.070 -1.003 0.895 H3 OKP 16 OKP H4 H4 H 0 1 N N N 33.830 34.438 71.217 6.074 -0.975 -0.885 H4 OKP 17 OKP H5 H5 H 0 1 N N N 33.732 34.284 74.085 4.698 1.062 0.925 H5 OKP 18 OKP H6 H6 H 0 1 N N N 35.187 35.203 73.571 4.702 1.091 -0.855 H6 OKP 19 OKP H7 H7 H 0 1 N N N 33.986 36.762 72.485 3.580 -1.120 -0.892 H7 OKP 20 OKP H8 H8 H 0 1 N N N 32.865 36.340 73.824 3.576 -1.148 0.887 H8 OKP 21 OKP H9 H9 H 0 1 N N N 30.847 36.235 73.120 1.140 -1.258 0.881 H9 OKP 22 OKP H10 H10 H 0 1 N N N 31.119 34.460 73.170 1.144 -1.230 -0.899 H10 OKP 23 OKP H11 H11 H 0 1 N N N 29.618 34.173 71.551 -0.176 0.843 0.911 H11 OKP 24 OKP H12 H12 H 0 1 N N N 30.579 35.228 70.460 -0.172 0.871 -0.868 H12 OKP 25 OKP H13 H13 H 0 1 N N N 29.421 37.133 71.077 -1.353 -1.309 -0.905 H13 OKP 26 OKP H14 H14 H 0 1 N N N 28.146 35.870 71.003 -1.357 -1.337 0.875 H14 OKP 27 OKP H15 H15 H 0 1 N N N 29.642 36.439 73.532 -2.670 0.793 -0.874 H15 OKP 28 OKP H16 H16 H 0 1 N N N 28.241 37.442 73.023 -2.673 0.764 0.905 H16 OKP 29 OKP H17 H17 H 0 1 N N N 33.890 32.143 71.450 8.054 0.045 0.025 H17 OKP 30 OKP H18 H18 H 0 1 N N N 34.226 32.250 73.044 7.139 1.205 -0.740 H18 OKP 31 OKP H20 H20 H 0 1 N N N 32.676 34.659 71.560 2.267 0.921 -0.754 H20 OKP 32 OKP H22 H22 H 0 1 N N N 25.589 37.522 74.576 -7.199 0.072 -0.005 H22 OKP 33 OKP H19 H19 H 0 1 N N N 25.155 35.631 75.289 -5.955 1.956 0.027 H19 OKP 34 # # 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 OKP C07 C08 SING N N 1 OKP C07 C06 SING N N 2 OKP C08 C09 SING N N 3 OKP N05 C06 SING N N 4 OKP N05 C04 SING N N 5 OKP C02 N01 SING N N 6 OKP C02 C03 SING N N 7 OKP C04 C03 SING N N 8 OKP C09 C10 SING N N 9 OKP C10 B11 SING N N 10 OKP O12 B11 SING N N 11 OKP B11 O13 SING N N 12 OKP C10 H1 SING N N 13 OKP C10 H2 SING N N 14 OKP C02 H3 SING N N 15 OKP C02 H4 SING N N 16 OKP C03 H5 SING N N 17 OKP C03 H6 SING N N 18 OKP C04 H7 SING N N 19 OKP C04 H8 SING N N 20 OKP C06 H9 SING N N 21 OKP C06 H10 SING N N 22 OKP C07 H11 SING N N 23 OKP C07 H12 SING N N 24 OKP C08 H13 SING N N 25 OKP C08 H14 SING N N 26 OKP C09 H15 SING N N 27 OKP C09 H16 SING N N 28 OKP N01 H17 SING N N 29 OKP N01 H18 SING N N 30 OKP N05 H20 SING N N 31 OKP O12 H22 SING N N 32 OKP O13 H19 SING N N 33 # # 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 OKP SMILES ACDLabs 12.01 "C(B(O)O)CCCCNCCCN" OKP InChI InChI 1.03 "InChI=1S/C8H21BN2O2/c10-6-4-8-11-7-3-1-2-5-9(12)13/h11-13H,1-8,10H2" OKP InChIKey InChI 1.03 WPADTVBHZOIAHR-UHFFFAOYSA-N OKP SMILES_CANONICAL CACTVS 3.385 "NCCCNCCCCCB(O)O" OKP SMILES CACTVS 3.385 "NCCCNCCCCCB(O)O" OKP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B(CCCCCNCCCN)(O)O" OKP SMILES "OpenEye OEToolkits" 2.0.7 "B(CCCCCNCCCN)(O)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 OKP "SYSTEMATIC NAME" ACDLabs 12.01 "{5-[(3-aminopropyl)amino]pentyl}boronic acid" OKP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-(3-azanylpropylamino)pentylboronic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OKP "Create component" 2019-06-26 RCSB OKP "Initial release" 2019-09-18 RCSB ##