data_HDQ # _chem_comp.id HDQ _chem_comp.name "3-[(3~{S},4~{R})-4-azanyl-4-carboxy-1-[[(2~{S})-piperidin-2-yl]methyl]pyrrolidin-3-yl]propyl-tris(oxidanyl)boranuide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H29 B N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2018-12-04 _chem_comp.pdbx_modified_date 2019-08-23 _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 330.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HDQ _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 6Q39 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 HDQ C11 C1 C 0 1 N N N 35.405 85.556 71.150 0.044 -0.000 1.448 C11 HDQ 1 HDQ C13 C2 C 0 1 N N N 34.068 88.753 71.630 0.079 -2.529 -0.991 C13 HDQ 2 HDQ B6 B1 B -1 1 N N N 37.715 86.800 66.308 4.900 1.615 -0.147 B6 HDQ 3 HDQ C1 C3 C 0 1 N N R 33.690 87.298 71.411 -0.162 -2.236 0.467 C1 HDQ 4 HDQ C16 C4 C 0 1 N N N 34.797 84.167 72.977 -2.294 0.667 1.323 C16 HDQ 5 HDQ C17 C5 C 0 1 N N S 33.844 83.894 74.130 -3.526 0.688 0.416 C17 HDQ 6 HDQ C19 C6 C 0 1 N N N 31.627 82.773 74.563 -5.852 1.355 0.291 C19 HDQ 7 HDQ C2 C7 C 0 1 N N S 34.577 86.589 70.390 0.874 -1.218 0.988 C2 HDQ 8 HDQ C20 C8 C 0 1 N N N 32.184 82.630 75.975 -5.596 2.138 -0.999 C20 HDQ 9 HDQ C21 C9 C 0 1 N N N 33.602 82.077 75.929 -4.442 1.486 -1.765 C21 HDQ 10 HDQ C22 C10 C 0 1 N N N 34.547 82.973 75.127 -3.200 1.451 -0.869 C22 HDQ 11 HDQ C3 C11 C 0 1 N N N 35.538 87.440 69.576 1.833 -0.815 -0.134 C3 HDQ 12 HDQ C4 C12 C 0 1 N N N 36.236 86.615 68.477 2.864 0.177 0.409 C4 HDQ 13 HDQ C5 C13 C 0 1 N N N 37.013 87.549 67.530 3.823 0.580 -0.713 C5 HDQ 14 HDQ C9 C14 C 0 1 N N N 33.813 86.475 72.708 -1.531 -1.547 0.656 C9 HDQ 15 HDQ N10 N1 N 0 1 N N N 34.977 85.575 72.559 -1.220 -0.094 0.673 N10 HDQ 16 HDQ N12 N2 N 0 1 N N N 32.294 87.238 70.943 -0.102 -3.475 1.253 N12 HDQ 17 HDQ N18 N3 N 0 1 N N N 32.624 83.276 73.629 -4.636 1.351 1.113 N18 HDQ 18 HDQ O14 O1 O 0 1 N N N 35.166 89.048 72.184 0.907 -3.523 -1.347 O14 HDQ 19 HDQ O15 O2 O 0 1 N N N 33.243 89.634 71.249 -0.472 -1.868 -1.839 O15 HDQ 20 HDQ O23 O3 O 0 1 N N N 38.159 87.634 65.129 5.757 1.975 -1.149 O23 HDQ 21 HDQ O7 O4 O 0 1 N N N 36.563 86.070 65.562 4.259 2.726 0.326 O7 HDQ 22 HDQ O8 O5 O 0 1 N N N 38.628 85.670 66.711 5.605 1.029 0.868 O8 HDQ 23 HDQ H1 H1 H 0 1 N N N 35.238 84.556 70.723 -0.160 -0.061 2.517 H1 HDQ 24 HDQ H2 H2 H 0 1 N N N 36.473 85.810 71.081 0.566 0.928 1.214 H2 HDQ 25 HDQ H3 H3 H 0 1 N N N 34.427 83.609 72.104 -1.959 1.689 1.503 H3 HDQ 26 HDQ H4 H4 H 0 1 N N N 35.785 83.781 73.267 -2.550 0.196 2.273 H4 HDQ 27 HDQ H5 H5 H 0 1 N N N 33.604 84.844 74.630 -3.812 -0.335 0.169 H5 HDQ 28 HDQ H6 H6 H 0 1 N N N 30.778 83.472 74.586 -6.664 1.825 0.846 H6 HDQ 29 HDQ H7 H7 H 0 1 N N N 31.282 81.788 74.217 -6.127 0.329 0.044 H7 HDQ 30 HDQ H8 H8 H 0 1 N N N 33.923 86.050 69.689 1.428 -1.638 1.828 H8 HDQ 31 HDQ H9 H9 H 0 1 N N N 32.194 83.616 76.463 -6.495 2.127 -1.616 H9 HDQ 32 HDQ H10 H10 H 0 1 N N N 31.545 81.943 76.550 -5.335 3.167 -0.753 H10 HDQ 33 HDQ H11 H11 H 0 1 N N N 33.579 81.081 75.463 -4.718 0.469 -2.045 H11 HDQ 34 HDQ H12 H12 H 0 1 N N N 33.982 81.992 76.958 -4.228 2.065 -2.663 H12 HDQ 35 HDQ H13 H13 H 0 1 N N N 35.243 82.329 74.570 -2.901 2.469 -0.622 H13 HDQ 36 HDQ H14 H14 H 0 1 N N N 35.112 83.598 75.834 -2.387 0.949 -1.394 H14 HDQ 37 HDQ H15 H15 H 0 1 N N N 36.302 87.858 70.248 2.344 -1.701 -0.511 H15 HDQ 38 HDQ H16 H16 H 0 1 N N N 34.977 88.260 69.104 1.271 -0.348 -0.942 H16 HDQ 39 HDQ H17 H17 H 0 1 N N N 35.480 86.061 67.902 2.353 1.062 0.786 H17 HDQ 40 HDQ H18 H18 H 0 1 N N N 36.935 85.905 68.943 3.427 -0.290 1.217 H18 HDQ 41 HDQ H19 H19 H 0 1 N N N 37.791 88.063 68.113 3.261 1.047 -1.521 H19 HDQ 42 HDQ H20 H20 H 0 1 N N N 36.310 88.291 67.123 4.334 -0.306 -1.090 H20 HDQ 43 HDQ H21 H21 H 0 1 N N N 33.966 87.147 73.565 -2.194 -1.784 -0.176 H21 HDQ 44 HDQ H22 H22 H 0 1 N N N 32.899 85.883 72.865 -1.982 -1.851 1.600 H22 HDQ 45 HDQ H24 H24 H 0 1 N N N 31.701 87.699 71.603 -0.793 -4.138 0.935 H24 HDQ 46 HDQ H25 H25 H 0 1 N N N 32.221 87.692 70.055 0.823 -3.876 1.225 H25 HDQ 47 HDQ H27 H27 H 0 1 N N N 32.167 83.959 73.059 -4.807 0.923 2.010 H27 HDQ 48 HDQ H29 H29 H 0 1 N N N 35.243 89.992 72.252 1.031 -3.674 -2.295 H29 HDQ 49 HDQ H31 H31 H 0 1 N N N 36.132 85.467 66.157 4.852 3.399 0.687 H31 HDQ 50 HDQ H32 H32 H 0 1 N N N 38.257 85.213 67.457 5.060 0.748 1.615 H32 HDQ 51 HDQ H23 H23 H 0 1 N N N 38.892 88.181 65.386 5.324 2.398 -1.903 H23 HDQ 52 # # 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 HDQ O23 B6 SING N N 1 HDQ O7 B6 SING N N 2 HDQ B6 O8 SING N N 3 HDQ B6 C5 SING N N 4 HDQ C5 C4 SING N N 5 HDQ C4 C3 SING N N 6 HDQ C3 C2 SING N N 7 HDQ C2 C11 SING N N 8 HDQ C2 C1 SING N N 9 HDQ N12 C1 SING N N 10 HDQ C11 N10 SING N N 11 HDQ O15 C13 DOUB N N 12 HDQ C1 C13 SING N N 13 HDQ C1 C9 SING N N 14 HDQ C13 O14 SING N N 15 HDQ N10 C9 SING N N 16 HDQ N10 C16 SING N N 17 HDQ C16 C17 SING N N 18 HDQ N18 C17 SING N N 19 HDQ N18 C19 SING N N 20 HDQ C17 C22 SING N N 21 HDQ C19 C20 SING N N 22 HDQ C22 C21 SING N N 23 HDQ C21 C20 SING N N 24 HDQ C11 H1 SING N N 25 HDQ C11 H2 SING N N 26 HDQ C16 H3 SING N N 27 HDQ C16 H4 SING N N 28 HDQ C17 H5 SING N N 29 HDQ C19 H6 SING N N 30 HDQ C19 H7 SING N N 31 HDQ C2 H8 SING N N 32 HDQ C20 H9 SING N N 33 HDQ C20 H10 SING N N 34 HDQ C21 H11 SING N N 35 HDQ C21 H12 SING N N 36 HDQ C22 H13 SING N N 37 HDQ C22 H14 SING N N 38 HDQ C3 H15 SING N N 39 HDQ C3 H16 SING N N 40 HDQ C4 H17 SING N N 41 HDQ C4 H18 SING N N 42 HDQ C5 H19 SING N N 43 HDQ C5 H20 SING N N 44 HDQ C9 H21 SING N N 45 HDQ C9 H22 SING N N 46 HDQ N12 H24 SING N N 47 HDQ N12 H25 SING N N 48 HDQ N18 H27 SING N N 49 HDQ O14 H29 SING N N 50 HDQ O7 H31 SING N N 51 HDQ O8 H32 SING N N 52 HDQ O23 H23 SING N N 53 # # 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 HDQ InChI InChI 1.03 "InChI=1S/C14H29BN3O5/c16-14(13(19)20)10-18(9-12-5-1-2-7-17-12)8-11(14)4-3-6-15(21,22)23/h11-12,17,21-23H,1-10,16H2,(H,19,20)/q-1/t11-,12-,14-/m0/s1" HDQ InChIKey InChI 1.03 UAQSNVVPOJZDTG-OBJOEFQTSA-N HDQ SMILES_CANONICAL CACTVS 3.385 "N[C@]1(CN(C[C@@H]2CCCCN2)C[C@@H]1CCC[B-](O)(O)O)C(O)=O" HDQ SMILES CACTVS 3.385 "N[C]1(CN(C[CH]2CCCCN2)C[CH]1CCC[B-](O)(O)O)C(O)=O" HDQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[B-](CCC[C@H]1CN(C[C@]1(C(=O)O)N)C[C@@H]2CCCCN2)(O)(O)O" HDQ SMILES "OpenEye OEToolkits" 2.0.6 "[B-](CCCC1CN(CC1(C(=O)O)N)CC2CCCCN2)(O)(O)O" # _pdbx_chem_comp_identifier.comp_id HDQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "3-[(3~{S},4~{R})-4-azanyl-4-carboxy-1-[[(2~{S})-piperidin-2-yl]methyl]pyrrolidin-3-yl]propyl-tris(oxidanyl)boranuide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HDQ "Create component" 2018-12-04 EBI HDQ "Initial release" 2019-08-28 RCSB ##