data_C08 # _chem_comp.id C08 _chem_comp.name "difluoro(5-{2-[(5-octyl-1H-pyrrol-2-yl-kappaN)methylidene]-2H-pyrrol-5-yl-kappaN}pentanoato)boron" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H31 B F2 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4,4-difluoro-5-octyl-4-bora-3a,4a-diaza-s-indacene-3-pentanoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-17 _chem_comp.pdbx_modified_date 2021-03-13 _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 404.302 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C08 _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 2ZK6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 C08 C01 C01 C 0 1 N N N 19.292 64.069 12.031 1.982 -3.922 0.898 C01 C08 1 C08 C02 C02 C 0 1 Y N N 18.160 63.710 12.823 0.640 -3.952 0.525 C02 C08 2 C08 C03 C03 C 0 1 Y N N 18.085 63.490 14.150 -0.356 -4.917 0.679 C03 C08 3 C08 C04 C04 C 0 1 Y N N 16.708 63.198 14.478 -1.514 -4.399 0.108 C04 C08 4 C08 C05 C05 C 0 1 Y N N 15.971 63.241 13.330 -1.228 -3.160 -0.376 C05 C08 5 C08 C06 C06 C 0 1 N N N 14.492 63.024 13.100 -2.204 -2.248 -1.074 C06 C08 6 C08 C07 C07 C 0 1 N N N 13.608 62.714 14.302 -2.989 -1.448 -0.032 C07 C08 7 C08 C08 C08 C 0 1 N N N 12.244 62.198 13.818 -3.979 -0.522 -0.741 C08 C08 8 C08 C09 C09 C 0 1 N N N 12.283 60.687 13.549 -4.764 0.279 0.301 C09 C08 9 C08 C10 C10 C 0 1 N N N 11.121 59.976 14.225 -5.754 1.205 -0.408 C10 C08 10 C08 C11 C11 C 0 1 N N N 11.178 60.145 15.752 -6.539 2.005 0.634 C11 C08 11 C08 C12 C12 C 0 1 N N N 9.808 60.522 16.329 -7.529 2.931 -0.075 C12 C08 12 C08 C13 C13 C 0 1 N N N 9.406 59.573 17.433 -8.314 3.732 0.967 C13 C08 13 C08 N01 N01 N 0 1 Y N N 16.873 63.562 12.231 0.064 -2.880 -0.132 N01 C08 14 C08 B B B -1 1 N N N 16.559 64.765 11.372 0.931 -1.675 -0.434 B C08 15 C08 F01 F01 F 0 1 N N N 16.115 65.765 12.062 0.354 -0.582 0.157 F01 C08 16 C08 N02 N02 N 1 1 N N N 17.739 65.205 10.606 2.381 -1.733 0.010 N02 C08 17 C08 C14 C14 C 0 1 N N N 17.804 65.930 9.574 3.360 -0.865 -0.105 C14 C08 18 C08 C15 C15 C 0 1 N N N 16.683 66.574 8.807 3.253 0.490 -0.756 C15 C08 19 C08 C16 C16 C 0 1 N N N 16.627 68.099 8.884 3.474 1.580 0.295 C16 C08 20 C08 C17 C17 C 0 1 N N N 15.367 68.585 8.168 3.366 2.955 -0.365 C17 C08 21 C08 C18 C18 C 0 1 N N N 15.198 70.091 8.167 3.588 4.045 0.686 C18 C08 22 C08 C19 C19 C 0 1 N N N 13.769 70.540 8.041 3.481 5.400 0.035 C19 C08 23 C08 O01 O01 O 0 1 N N N 12.955 69.872 8.896 3.641 6.512 0.770 O01 C08 24 C08 O02 O02 O 0 1 N N N 13.334 71.400 7.310 3.252 5.486 -1.148 O02 C08 25 C08 C20 C20 C 0 1 N N N 19.212 66.121 9.093 4.515 -1.398 0.471 C20 C08 26 C08 C21 C21 C 0 1 N N N 19.936 65.419 9.986 4.192 -2.636 0.946 C21 C08 27 C08 C22 C22 C 0 1 N N N 19.033 64.841 10.955 2.823 -2.838 0.645 C22 C08 28 C08 F02 F02 F 0 1 N N N 15.621 64.336 10.541 0.914 -1.474 -1.789 F02 C08 29 C08 H01 H01 H 0 1 N N N 20.292 63.744 12.277 2.390 -4.779 1.414 H01 C08 30 C08 H03 H03 H 0 1 N N N 18.909 63.526 14.847 -0.247 -5.882 1.152 H03 C08 31 C08 H04 H04 H 0 1 N N N 16.327 62.982 15.465 -2.473 -4.895 0.059 H04 C08 32 C08 H06 H06 H 0 1 N N N 14.104 63.953 12.656 -1.659 -1.563 -1.724 H06 C08 33 C08 H06A H06A H 0 0 N N N 14.440 62.118 12.479 -2.895 -2.843 -1.671 H06A C08 34 C08 H07 H07 H 0 1 N N N 14.091 61.945 14.923 -3.533 -2.133 0.618 H07 C08 35 C08 H07A H07A H 0 0 N N N 13.463 63.629 14.895 -2.297 -0.853 0.565 H07A C08 36 C08 H08 H08 H 0 1 N N N 11.491 62.402 14.593 -3.434 0.163 -1.391 H08 C08 37 C08 H08A H08A H 0 0 N N N 11.990 62.712 12.879 -4.670 -1.117 -1.338 H08A C08 38 C08 H09 H09 H 0 1 N N N 12.221 60.517 12.464 -5.308 -0.407 0.951 H09 C08 39 C08 H09A H09A H 0 0 N N N 13.222 60.285 13.956 -4.073 0.874 0.898 H09A C08 40 C08 H10 H10 H 0 1 N N N 10.178 60.403 13.854 -5.210 1.890 -1.058 H10 C08 41 C08 H10A H10A H 0 0 N N N 11.184 58.903 13.990 -6.445 0.610 -1.005 H10A C08 42 C08 H11 H11 H 0 1 N N N 11.502 59.195 16.202 -7.083 1.320 1.284 H11 C08 43 C08 H11A H11A H 0 0 N N N 11.885 60.955 15.984 -5.848 2.600 1.231 H11A C08 44 C08 H12 H12 H 0 1 N N N 9.860 61.543 16.736 -6.985 3.616 -0.725 H12 C08 45 C08 H12A H12A H 0 0 N N N 9.060 60.463 15.525 -8.220 2.336 -0.672 H12A C08 46 C08 H13 H13 H 0 1 N N N 9.308 58.556 17.025 -8.858 3.046 1.617 H13 C08 47 C08 H13A H13A H 0 0 N N N 10.174 59.580 18.220 -7.623 4.327 1.564 H13A C08 48 C08 H13B H13B H 0 0 N N N 8.443 59.892 17.857 -9.019 4.391 0.462 H13B C08 49 C08 H15 H15 H 0 1 N N N 16.805 66.300 7.749 4.010 0.579 -1.536 H15 C08 50 C08 H15A H15A H 0 0 N N N 15.751 66.210 9.263 2.263 0.605 -1.196 H15A C08 51 C08 H16 H16 H 0 1 N N N 16.600 68.416 9.937 2.718 1.491 1.075 H16 C08 52 C08 H16A H16A H 0 0 N N N 17.518 68.529 8.403 4.465 1.464 0.735 H16A C08 53 C08 H17 H17 H 0 1 N N N 15.420 68.249 7.122 4.123 3.044 -1.145 H17 C08 54 C08 H17A H17A H 0 0 N N N 14.508 68.167 8.713 2.376 3.070 -0.805 H17A C08 55 C08 H18 H18 H 0 1 N N N 15.595 70.479 9.116 2.831 3.956 1.466 H18 C08 56 C08 H18A H18A H 0 0 N N N 15.736 70.476 7.289 4.578 3.930 1.126 H18A C08 57 C08 HO01 HO01 H 0 0 N N N 12.066 70.194 8.804 3.564 7.358 0.309 HO01 C08 58 C08 H20 H20 H 0 1 N N N 19.560 66.684 8.239 5.481 -0.920 0.531 H20 C08 59 C08 H21 H21 H 0 1 N N N 21.010 65.307 9.979 4.851 -3.326 1.451 H21 C08 60 # # 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 C08 C01 C02 SING N N 1 C08 C01 C22 DOUB N N 2 C08 C02 C03 DOUB Y N 3 C08 C02 N01 SING Y N 4 C08 C03 C04 SING Y N 5 C08 C04 C05 DOUB Y N 6 C08 C05 C06 SING N N 7 C08 C05 N01 SING Y N 8 C08 C06 C07 SING N N 9 C08 C07 C08 SING N N 10 C08 C08 C09 SING N N 11 C08 C09 C10 SING N N 12 C08 C10 C11 SING N N 13 C08 C11 C12 SING N N 14 C08 C12 C13 SING N N 15 C08 N01 B SING N N 16 C08 B F01 SING N N 17 C08 B N02 SING N N 18 C08 B F02 SING N N 19 C08 N02 C14 DOUB N N 20 C08 N02 C22 SING N N 21 C08 C14 C15 SING N N 22 C08 C14 C20 SING N N 23 C08 C15 C16 SING N N 24 C08 C16 C17 SING N N 25 C08 C17 C18 SING N N 26 C08 C18 C19 SING N N 27 C08 C19 O01 SING N N 28 C08 C19 O02 DOUB N N 29 C08 C20 C21 DOUB N N 30 C08 C21 C22 SING N N 31 C08 C01 H01 SING N N 32 C08 C03 H03 SING N N 33 C08 C04 H04 SING N N 34 C08 C06 H06 SING N N 35 C08 C06 H06A SING N N 36 C08 C07 H07 SING N N 37 C08 C07 H07A SING N N 38 C08 C08 H08 SING N N 39 C08 C08 H08A SING N N 40 C08 C09 H09 SING N N 41 C08 C09 H09A SING N N 42 C08 C10 H10 SING N N 43 C08 C10 H10A SING N N 44 C08 C11 H11 SING N N 45 C08 C11 H11A SING N N 46 C08 C12 H12 SING N N 47 C08 C12 H12A SING N N 48 C08 C13 H13 SING N N 49 C08 C13 H13A SING N N 50 C08 C13 H13B SING N N 51 C08 C15 H15 SING N N 52 C08 C15 H15A SING N N 53 C08 C16 H16 SING N N 54 C08 C16 H16A SING N N 55 C08 C17 H17 SING N N 56 C08 C17 H17A SING N N 57 C08 C18 H18 SING N N 58 C08 C18 H18A SING N N 59 C08 O01 HO01 SING N N 60 C08 C20 H20 SING N N 61 C08 C21 H21 SING N N 62 # # 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 C08 SMILES ACDLabs 10.04 "F[B-]3(F)[N+]=1C(C=CC=1CCCCC(=O)O)=Cc2ccc(n23)CCCCCCCC" C08 SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCc1ccc2C=C3C=CC(=[N+]3[B-](F)(F)n12)CCCCC(O)=O" C08 SMILES CACTVS 3.341 "CCCCCCCCc1ccc2C=C3C=CC(=[N+]3[B-](F)(F)n12)CCCCC(O)=O" C08 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[B-]1(n2c(ccc2CCCCCCCC)C=C3[N+]1=C(C=C3)CCCCC(=O)O)(F)F" C08 SMILES "OpenEye OEToolkits" 1.5.0 "[B-]1(n2c(ccc2CCCCCCCC)C=C3[N+]1=C(C=C3)CCCCC(=O)O)(F)F" C08 InChI InChI 1.03 "InChI=1S/C22H31BF2N2O2/c1-2-3-4-5-6-7-10-18-13-15-20-17-21-16-14-19(11-8-9-12-22(28)29)27(21)23(24,25)26(18)20/h13-17H,2-12H2,1H3,(H,28,29)" C08 InChIKey InChI 1.03 JNKJCLYKBRBEKW-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id C08 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 10.04 _pdbx_chem_comp_identifier.identifier "difluoro(5-{2-[(5-octyl-1H-pyrrol-2-yl-kappaN)methylidene]-2H-pyrrol-5-yl-kappaN}pentanoato)boron" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C08 "Create component" 2008-03-17 PDBJ C08 "Modify aromatic_flag" 2011-06-04 RCSB C08 "Modify descriptor" 2011-06-04 RCSB C08 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id C08 _pdbx_chem_comp_synonyms.name "4,4-difluoro-5-octyl-4-bora-3a,4a-diaza-s-indacene-3-pentanoic acid" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##