data_1C0 # _chem_comp.id 1C0 _chem_comp.name "5-cyclopropyl-6-{[(7-fluoro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)methyl](methylsulfonyl)amino}-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H25 B F2 N2 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-26 _chem_comp.pdbx_modified_date 2013-05-03 _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 566.381 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1C0 _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 4KBI _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 1C0 C01 C01 C 0 1 N N N 3.609 38.975 47.133 6.061 -2.145 2.165 C01 1C0 1 1C0 N02 N02 N 0 1 N N N 2.748 40.107 47.111 4.834 -1.436 1.792 N02 1C0 2 1C0 C03 C03 C 0 1 N N N 2.563 40.845 48.282 4.392 -1.476 0.519 C03 1C0 3 1C0 O04 O04 O 0 1 N N N 2.040 41.978 48.144 5.013 -2.102 -0.321 O04 1C0 4 1C0 C05 C05 C 0 1 Y N N 3.190 40.468 49.622 3.164 -0.766 0.146 C05 1C0 5 1C0 C06 C06 C 0 1 Y N N 2.984 39.331 50.490 3.054 0.538 -0.307 C06 1C0 6 1C0 O07 O07 O 0 1 Y N N 3.706 39.513 51.637 1.762 0.819 -0.542 O07 1C0 7 1C0 C08 C08 C 0 1 Y N N 4.361 40.711 51.542 0.969 -0.239 -0.271 C08 1C0 8 1C0 C09 C09 C 0 1 Y N N 5.206 41.340 52.467 -0.403 -0.433 -0.354 C09 1C0 9 1C0 C10 C10 C 0 1 Y N N 5.772 42.595 52.161 -0.952 -1.655 -0.001 C10 1C0 10 1C0 N11 N11 N 0 1 N N N 6.642 43.152 53.226 -2.334 -1.845 -0.087 N11 1C0 11 1C0 C12 C12 C 0 1 N N N 8.024 42.851 53.222 -3.198 -1.453 1.029 C12 1C0 12 1C0 C13 C13 C 0 1 Y N N 8.931 43.630 52.250 -3.538 0.011 0.912 C13 1C0 13 1C0 C14 C14 C 0 1 Y N N 9.276 44.904 52.592 -4.663 0.401 0.205 C14 1C0 14 1C0 C15 C15 C 0 1 Y N N 10.116 45.672 51.726 -4.980 1.738 0.093 C15 1C0 15 1C0 C16 C16 C 0 1 N N N 10.642 47.111 51.891 -6.109 2.460 -0.594 C16 1C0 16 1C0 O17 O17 O 0 1 N N N 11.297 47.458 50.674 -5.961 3.865 -0.396 O17 1C0 17 1C0 B18 B18 B 0 1 N N N 11.389 46.290 49.872 -4.796 4.098 0.383 B18 1C0 18 1C0 O19 O19 O 0 1 N N N 11.349 46.553 48.440 -4.298 5.361 0.800 O19 1C0 19 1C0 C20 C20 C 0 1 Y N N 10.529 45.177 50.625 -4.163 2.695 0.696 C20 1C0 20 1C0 C21 C21 C 0 1 Y N N 10.150 43.843 50.253 -3.032 2.300 1.408 C21 1C0 21 1C0 F22 F22 F 0 1 N N N 10.592 43.323 49.095 -2.240 3.225 1.992 F22 1C0 22 1C0 C23 C23 C 0 1 Y N N 9.358 43.094 51.094 -2.728 0.953 1.516 C23 1C0 23 1C0 S24 S24 S 0 1 N N N 5.936 43.984 54.415 -2.994 -2.512 -1.451 S24 1C0 24 1C0 C25 C25 C 0 1 N N N 5.855 42.916 55.833 -3.165 -1.119 -2.600 C25 1C0 25 1C0 O26 O26 O 0 1 N N N 4.568 44.369 54.051 -2.003 -3.420 -1.912 O26 1C0 26 1C0 O27 O27 O 0 1 N N N 6.704 45.201 54.711 -4.272 -2.973 -1.033 O27 1C0 27 1C0 C28 C28 C 0 1 Y N N 5.436 43.263 50.945 -0.138 -2.695 0.439 C28 1C0 28 1C0 C29 C29 C 0 1 Y N N 4.589 42.597 50.006 1.225 -2.516 0.527 C29 1C0 29 1C0 C30 C30 C 0 1 Y N N 4.063 41.315 50.306 1.786 -1.293 0.168 C30 1C0 30 1C0 C31 C31 C 0 1 N N N 6.046 44.582 50.594 -0.749 -4.019 0.821 C31 1C0 31 1C0 C32 C32 C 0 1 N N N 6.917 45.165 49.533 -0.246 -5.266 0.090 C32 1C0 32 1C0 C33 C33 C 0 1 N N N 5.458 45.462 49.534 0.144 -5.025 1.550 C33 1C0 33 1C0 C34 C34 C 0 1 Y N N 2.180 38.206 50.371 4.179 1.472 -0.500 C34 1C0 34 1C0 C35 C35 C 0 1 Y N N 0.995 38.224 49.629 5.486 1.061 -0.225 C35 1C0 35 1C0 C36 C36 C 0 1 Y N N 0.159 37.089 49.631 6.534 1.939 -0.407 C36 1C0 36 1C0 C37 C37 C 0 1 Y N N 0.435 36.026 50.451 6.292 3.226 -0.862 C37 1C0 37 1C0 F38 F38 F 0 1 N N N -0.353 35.003 50.464 7.323 4.081 -1.039 F38 1C0 38 1C0 C39 C39 C 0 1 Y N N 1.589 36.042 51.280 4.997 3.639 -1.137 C39 1C0 39 1C0 C40 C40 C 0 1 Y N N 2.436 37.140 51.252 3.942 2.769 -0.964 C40 1C0 40 1C0 H1 H1 H 0 1 N N N 3.638 38.516 46.134 5.941 -3.209 1.961 H1 1C0 41 1C0 H2 H2 H 0 1 N N N 4.623 39.291 47.421 6.896 -1.755 1.584 H2 1C0 42 1C0 H3 H3 H 0 1 N N N 3.233 38.242 47.862 6.256 -1.998 3.227 H3 1C0 43 1C0 H4 H4 H 0 1 N N N 2.281 40.371 46.267 4.339 -0.938 2.461 H4 1C0 44 1C0 H5 H5 H 0 1 N N N 5.423 40.864 53.412 -1.042 0.369 -0.694 H5 1C0 45 1C0 H6 H6 H 0 1 N N N 8.125 41.783 52.979 -4.115 -2.042 1.002 H6 1C0 46 1C0 H7 H7 H 0 1 N N N 8.401 43.033 54.239 -2.679 -1.631 1.971 H7 1C0 47 1C0 H8 H8 H 0 1 N N N 8.915 45.333 53.515 -5.292 -0.343 -0.261 H8 1C0 48 1C0 H9 H9 H 0 1 N N N 11.352 47.160 52.729 -6.087 2.238 -1.661 H9 1C0 49 1C0 H10 H10 H 0 1 N N N 9.805 47.800 52.079 -7.060 2.132 -0.173 H10 1C0 50 1C0 H11 H11 H 0 1 N N N 11.266 47.488 48.291 -4.831 6.111 0.505 H11 1C0 51 1C0 H12 H12 H 0 1 N N N 9.082 42.084 50.827 -1.853 0.641 2.066 H12 1C0 52 1C0 H13 H13 H 0 1 N N N 5.378 43.450 56.668 -2.204 -0.614 -2.704 H13 1C0 53 1C0 H14 H14 H 0 1 N N N 5.265 42.021 55.585 -3.488 -1.488 -3.573 H14 1C0 54 1C0 H15 H15 H 0 1 N N N 6.872 42.615 56.124 -3.904 -0.418 -2.214 H15 1C0 55 1C0 H16 H16 H 0 1 N N N 4.349 43.071 49.066 1.856 -3.319 0.880 H16 1C0 56 1C0 H17 H17 H 0 1 N N N 6.167 45.172 51.515 -1.803 -3.988 1.097 H17 1C0 57 1C0 H18 H18 H 0 1 N N N 7.345 44.515 48.755 -0.970 -6.055 -0.114 H18 1C0 58 1C0 H19 H19 H 0 1 N N N 7.638 45.955 49.788 0.526 -5.129 -0.667 H19 1C0 59 1C0 H20 H20 H 0 1 N N N 5.102 46.471 49.791 1.173 -4.729 1.754 H20 1C0 60 1C0 H21 H21 H 0 1 N N N 4.808 45.030 48.759 -0.323 -5.656 2.306 H21 1C0 61 1C0 H22 H22 H 0 1 N N N 0.723 39.100 49.059 5.675 0.059 0.130 H22 1C0 62 1C0 H23 H23 H 0 1 N N N -0.704 37.057 48.983 7.544 1.623 -0.195 H23 1C0 63 1C0 H24 H24 H 0 1 N N N 1.805 35.205 51.927 4.815 4.643 -1.491 H24 1C0 64 1C0 H25 H25 H 0 1 N N N 3.293 37.176 51.908 2.934 3.090 -1.181 H25 1C0 65 # 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 1C0 N02 C01 SING N N 1 1C0 N02 C03 SING N N 2 1C0 O04 C03 DOUB N N 3 1C0 C03 C05 SING N N 4 1C0 O19 B18 SING N N 5 1C0 F22 C21 SING N N 6 1C0 C32 C33 SING N N 7 1C0 C32 C31 SING N N 8 1C0 C33 C31 SING N N 9 1C0 C05 C30 SING Y N 10 1C0 C05 C06 DOUB Y N 11 1C0 C35 C36 DOUB Y N 12 1C0 C35 C34 SING Y N 13 1C0 C36 C37 SING Y N 14 1C0 B18 C20 SING N N 15 1C0 B18 O17 SING N N 16 1C0 C29 C30 DOUB Y N 17 1C0 C29 C28 SING Y N 18 1C0 C21 C20 DOUB Y N 19 1C0 C21 C23 SING Y N 20 1C0 C30 C08 SING Y N 21 1C0 C34 C06 SING N N 22 1C0 C34 C40 DOUB Y N 23 1C0 C37 F38 SING N N 24 1C0 C37 C39 DOUB Y N 25 1C0 C06 O07 SING Y N 26 1C0 C31 C28 SING N N 27 1C0 C20 C15 SING Y N 28 1C0 O17 C16 SING N N 29 1C0 C28 C10 DOUB Y N 30 1C0 C23 C13 DOUB Y N 31 1C0 C40 C39 SING Y N 32 1C0 C08 O07 SING Y N 33 1C0 C08 C09 DOUB Y N 34 1C0 C15 C16 SING N N 35 1C0 C15 C14 DOUB Y N 36 1C0 C10 C09 SING Y N 37 1C0 C10 N11 SING N N 38 1C0 C13 C14 SING Y N 39 1C0 C13 C12 SING N N 40 1C0 C12 N11 SING N N 41 1C0 N11 S24 SING N N 42 1C0 O26 S24 DOUB N N 43 1C0 S24 O27 DOUB N N 44 1C0 S24 C25 SING N N 45 1C0 C01 H1 SING N N 46 1C0 C01 H2 SING N N 47 1C0 C01 H3 SING N N 48 1C0 N02 H4 SING N N 49 1C0 C09 H5 SING N N 50 1C0 C12 H6 SING N N 51 1C0 C12 H7 SING N N 52 1C0 C14 H8 SING N N 53 1C0 C16 H9 SING N N 54 1C0 C16 H10 SING N N 55 1C0 O19 H11 SING N N 56 1C0 C23 H12 SING N N 57 1C0 C25 H13 SING N N 58 1C0 C25 H14 SING N N 59 1C0 C25 H15 SING N N 60 1C0 C29 H16 SING N N 61 1C0 C31 H17 SING N N 62 1C0 C32 H18 SING N N 63 1C0 C32 H19 SING N N 64 1C0 C33 H20 SING N N 65 1C0 C33 H21 SING N N 66 1C0 C35 H22 SING N N 67 1C0 C36 H23 SING N N 68 1C0 C39 H24 SING N N 69 1C0 C40 H25 SING N N 70 # 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 1C0 SMILES ACDLabs 12.01 "Fc1c6B(O)OCc6cc(c1)CN(c4c(cc2c(oc(c2C(=O)NC)c3ccc(F)cc3)c4)C5CC5)S(=O)(=O)C" 1C0 InChI InChI 1.03 "InChI=1S/C28H25BF2N2O6S/c1-32-28(34)25-21-11-20(16-3-4-16)23(12-24(21)39-27(25)17-5-7-19(30)8-6-17)33(40(2,36)37)13-15-9-18-14-38-29(35)26(18)22(31)10-15/h5-12,16,35H,3-4,13-14H2,1-2H3,(H,32,34)" 1C0 InChIKey InChI 1.03 BYQYZNOLMVIJLY-UHFFFAOYSA-N 1C0 SMILES_CANONICAL CACTVS 3.370 "CNC(=O)c1c(oc2cc(N(Cc3cc(F)c4B(O)OCc4c3)[S](C)(=O)=O)c(cc12)C5CC5)c6ccc(F)cc6" 1C0 SMILES CACTVS 3.370 "CNC(=O)c1c(oc2cc(N(Cc3cc(F)c4B(O)OCc4c3)[S](C)(=O)=O)c(cc12)C5CC5)c6ccc(F)cc6" 1C0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "B1(c2c(cc(cc2F)CN(c3cc4c(cc3C5CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)S(=O)(=O)C)CO1)O" 1C0 SMILES "OpenEye OEToolkits" 1.7.6 "B1(c2c(cc(cc2F)CN(c3cc4c(cc3C5CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)S(=O)(=O)C)CO1)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 1C0 "SYSTEMATIC NAME" ACDLabs 12.01 "5-cyclopropyl-6-{[(7-fluoro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)methyl](methylsulfonyl)amino}-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide" 1C0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-cyclopropyl-6-[(7-fluoranyl-1-oxidanyl-3H-2,1-benzoxaborol-5-yl)methyl-methylsulfonyl-amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1C0 "Create component" 2013-04-26 RCSB 1C0 "Initial release" 2013-05-08 RCSB #