data_HB9 # _chem_comp.id HB9 _chem_comp.name "~{N}-[2,4-bis(fluoranyl)-5-[[14-(2-hydroxyethylcarbamoyl)-2-oxidanylidene-6-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]amino]phenyl]thiophene-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H23 F2 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-11 _chem_comp.pdbx_modified_date 2017-09-01 _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 547.572 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HB9 _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 5MTY _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 HB9 CBB C1 C 0 1 Y N N 19.416 -6.577 -16.716 7.674 2.512 0.692 CBB HB9 1 HB9 CBC C2 C 0 1 Y N N 18.814 -7.667 -16.193 8.977 2.839 0.981 CBC HB9 2 HB9 CBD C3 C 0 1 Y N N 17.850 -8.169 -16.948 9.833 1.810 0.987 CBD HB9 3 HB9 SBH S1 S 0 1 Y N N 17.789 -7.221 -18.210 9.031 0.348 0.624 SBH HB9 4 HB9 CAS C4 C 0 1 Y N N 18.931 -6.223 -17.890 7.490 1.178 0.461 CAS HB9 5 HB9 CAR C5 C 0 1 N N N 19.330 -5.193 -18.644 6.212 0.540 0.131 CAR HB9 6 HB9 OBA O1 O 0 1 N N N 18.493 -4.588 -19.288 5.201 1.212 0.044 OBA HB9 7 HB9 NAQ N1 N 0 1 N N N 20.660 -4.881 -18.649 6.156 -0.790 -0.075 NAQ HB9 8 HB9 CAK C6 C 0 1 Y N N 21.136 -3.857 -19.402 4.922 -1.414 -0.298 CAK HB9 9 HB9 CAJ C7 C 0 1 Y N N 20.488 -2.668 -19.720 3.925 -0.748 -0.997 CAJ HB9 10 HB9 CAL C8 C 0 1 Y N N 22.423 -4.035 -19.888 4.697 -2.702 0.175 CAL HB9 11 HB9 FAP F1 F 0 1 N N N 23.003 -5.079 -19.606 5.669 -3.352 0.852 FAP HB9 12 HB9 CAM C9 C 0 1 Y N N 23.055 -3.072 -20.675 3.478 -3.318 -0.045 CAM HB9 13 HB9 CAN C10 C 0 1 Y N N 22.393 -1.894 -20.981 2.480 -2.655 -0.737 CAN HB9 14 HB9 FAO F2 F 0 1 N N N 22.992 -0.997 -21.745 1.291 -3.259 -0.951 FAO HB9 15 HB9 CAI C11 C 0 1 Y N N 21.078 -1.704 -20.513 2.703 -1.368 -1.217 CAI HB9 16 HB9 NAH N2 N 0 1 N N N 20.401 -0.562 -20.743 1.695 -0.700 -1.921 NAH HB9 17 HB9 CAW C12 C 0 1 Y N N 20.248 0.063 -21.939 0.603 -0.175 -1.242 CAW HB9 18 HB9 CAX C13 C 0 1 Y N N 19.541 1.277 -21.907 -0.344 0.573 -1.922 CAX HB9 19 HB9 CAV C14 C 0 1 Y N N 20.738 -0.389 -23.187 0.454 -0.406 0.125 CAV HB9 20 HB9 CAA C15 C 0 1 Y N N 20.513 0.361 -24.330 -0.627 0.106 0.772 CAA HB9 21 HB9 CBG C16 C 0 1 Y N N 19.796 1.554 -24.298 -1.591 0.869 0.081 CBG HB9 22 HB9 CBF C17 C 0 1 N N N 19.662 2.233 -25.529 -2.730 1.347 0.877 CBF HB9 23 HB9 OBE O2 O 0 1 N N N 19.666 1.647 -26.600 -2.527 1.810 1.983 OBE HB9 24 HB9 CBI C18 C 0 1 Y N N 19.295 2.020 -23.072 -1.442 1.113 -1.276 CBI HB9 25 HB9 CBJ C19 C 0 1 N N N 18.519 3.210 -22.819 -2.334 1.938 -2.168 CBJ HB9 26 HB9 CBK C20 C 0 1 N N N 17.594 3.633 -24.007 -3.341 2.794 -1.450 CBK HB9 27 HB9 CBL C21 C 0 1 Y N N 18.469 4.277 -24.866 -4.408 1.997 -0.765 CBL HB9 28 HB9 CAT C22 C 0 1 Y N N 18.372 5.675 -24.925 -5.697 1.982 -1.275 CAT HB9 29 HB9 CAU C23 C 0 1 Y N N 19.254 6.379 -25.726 -6.675 1.236 -0.648 CAU HB9 30 HB9 CBM C24 C 0 1 Y N N 19.463 3.608 -25.561 -4.113 1.277 0.368 CBM HB9 31 HB9 CAZ C25 C 0 1 Y N N 20.364 4.312 -26.328 -5.084 0.513 1.009 CAZ HB9 32 HB9 CAY C26 C 0 1 Y N N 20.252 5.695 -26.425 -6.378 0.494 0.498 CAY HB9 33 HB9 CAB C27 C 0 1 N N N 21.171 6.388 -27.203 -7.430 -0.308 1.158 CAB HB9 34 HB9 OAD O3 O 0 1 N N N 21.621 5.927 -28.246 -7.168 -0.952 2.155 OAD HB9 35 HB9 NAC N3 N 0 1 N N N 21.645 7.528 -26.672 -8.681 -0.323 0.655 NAC HB9 36 HB9 CAE C28 C 0 1 N N N 22.677 8.281 -27.369 -9.724 -1.117 1.310 CAE HB9 37 HB9 CAF C29 C 0 1 N N N 22.483 9.755 -27.074 -11.039 -0.961 0.544 CAF HB9 38 HB9 OAG O4 O 0 1 N N N 21.379 10.209 -27.878 -10.899 -1.524 -0.762 OAG HB9 39 HB9 H1 H1 H 0 1 N N N 20.216 -6.047 -16.221 6.874 3.237 0.655 H1 HB9 40 HB9 H2 H2 H 0 1 N N N 19.095 -8.092 -15.241 9.288 3.853 1.187 H2 HB9 41 HB9 H3 H3 H 0 1 N N N 17.239 -9.036 -16.746 10.889 1.894 1.194 H3 HB9 42 HB9 H6 H6 H 0 1 N N N 21.293 -5.416 -18.089 6.971 -1.317 -0.069 H6 HB9 43 HB9 H7 H7 H 0 1 N N N 19.494 -2.494 -19.335 4.099 0.250 -1.368 H7 HB9 44 HB9 H8 H8 H 0 1 N N N 24.055 -3.244 -21.044 3.305 -4.319 0.323 H8 HB9 45 HB9 H9 H9 H 0 1 N N N 19.967 -0.131 -19.952 1.759 -0.603 -2.884 H9 HB9 46 HB9 H10 H10 H 0 1 N N N 19.177 1.648 -20.960 -0.221 0.740 -2.982 H10 HB9 47 HB9 H11 H11 H 0 1 N N N 21.287 -1.317 -23.249 1.190 -0.986 0.664 H11 HB9 48 HB9 H12 H12 H 0 1 N N N 20.905 0.010 -25.273 -0.750 -0.074 1.830 H12 HB9 49 HB9 H13 H13 H 0 1 N N N 17.887 3.030 -21.937 -1.704 2.587 -2.777 H13 HB9 50 HB9 H14 H14 H 0 1 N N N 19.213 4.037 -22.610 -2.871 1.264 -2.835 H14 HB9 51 HB9 H15 H15 H 0 1 N N N 17.142 2.754 -24.489 -2.821 3.397 -0.705 H15 HB9 52 HB9 H16 H16 H 0 1 N N N 16.800 4.314 -23.667 -3.812 3.462 -2.171 H16 HB9 53 HB9 H17 H17 H 0 1 N N N 17.618 6.195 -24.353 -5.935 2.553 -2.161 H17 HB9 54 HB9 H18 H18 H 0 1 N N N 19.171 7.453 -25.810 -7.679 1.226 -1.046 H18 HB9 55 HB9 H19 H19 H 0 1 N N N 21.153 3.793 -26.851 -4.839 -0.058 1.892 H19 HB9 56 HB9 H20 H20 H 0 1 N N N 21.289 7.859 -25.798 -8.890 0.191 -0.140 H20 HB9 57 HB9 H21 H21 H 0 1 N N N 23.669 7.961 -27.019 -9.430 -2.167 1.318 H21 HB9 58 HB9 H22 H22 H 0 1 N N N 22.596 8.106 -28.452 -9.856 -0.769 2.334 H22 HB9 59 HB9 H23 H23 H 0 1 N N N 22.257 9.899 -26.007 -11.835 -1.479 1.080 H23 HB9 60 HB9 H24 H24 H 0 1 N N N 23.394 10.314 -27.334 -11.287 0.097 0.459 H24 HB9 61 HB9 H25 H25 H 0 1 N N N 21.229 11.133 -27.718 -11.697 -1.461 -1.305 H25 HB9 62 # 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 HB9 CBB CBC SING Y N 1 HB9 CBB CAS DOUB Y N 2 HB9 CBC CBD DOUB Y N 3 HB9 CBD SBH SING Y N 4 HB9 SBH CAS SING Y N 5 HB9 CAS CAR SING N N 6 HB9 CAR OBA DOUB N N 7 HB9 CAR NAQ SING N N 8 HB9 NAQ CAK SING N N 9 HB9 CAK CAJ DOUB Y N 10 HB9 CAK CAL SING Y N 11 HB9 CAJ CAI SING Y N 12 HB9 CAL FAP SING N N 13 HB9 CAL CAM DOUB Y N 14 HB9 CAM CAN SING Y N 15 HB9 CAN FAO SING N N 16 HB9 CAN CAI DOUB Y N 17 HB9 CAI NAH SING N N 18 HB9 NAH CAW SING N N 19 HB9 CAW CAX DOUB Y N 20 HB9 CAW CAV SING Y N 21 HB9 CAX CBI SING Y N 22 HB9 CAV CAA DOUB Y N 23 HB9 CAA CBG SING Y N 24 HB9 CBG CBF SING N N 25 HB9 CBG CBI DOUB Y N 26 HB9 CBF OBE DOUB N N 27 HB9 CBF CBM SING N N 28 HB9 CBI CBJ SING N N 29 HB9 CBJ CBK SING N N 30 HB9 CBK CBL SING N N 31 HB9 CBL CAT DOUB Y N 32 HB9 CBL CBM SING Y N 33 HB9 CAT CAU SING Y N 34 HB9 CAU CAY DOUB Y N 35 HB9 CBM CAZ DOUB Y N 36 HB9 CAZ CAY SING Y N 37 HB9 CAY CAB SING N N 38 HB9 CAB OAD DOUB N N 39 HB9 CAB NAC SING N N 40 HB9 NAC CAE SING N N 41 HB9 CAE CAF SING N N 42 HB9 CAF OAG SING N N 43 HB9 CBB H1 SING N N 44 HB9 CBC H2 SING N N 45 HB9 CBD H3 SING N N 46 HB9 NAQ H6 SING N N 47 HB9 CAJ H7 SING N N 48 HB9 CAM H8 SING N N 49 HB9 NAH H9 SING N N 50 HB9 CAX H10 SING N N 51 HB9 CAV H11 SING N N 52 HB9 CAA H12 SING N N 53 HB9 CBJ H13 SING N N 54 HB9 CBJ H14 SING N N 55 HB9 CBK H15 SING N N 56 HB9 CBK H16 SING N N 57 HB9 CAT H17 SING N N 58 HB9 CAU H18 SING N N 59 HB9 CAZ H19 SING N N 60 HB9 NAC H20 SING N N 61 HB9 CAE H21 SING N N 62 HB9 CAE H22 SING N N 63 HB9 CAF H23 SING N N 64 HB9 CAF H24 SING N N 65 HB9 OAG H25 SING N N 66 # 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 HB9 InChI InChI 1.03 "InChI=1S/C29H23F2N3O4S/c30-22-14-23(31)25(34-29(38)26-2-1-11-39-26)15-24(22)33-19-7-8-20-17(12-19)5-3-16-4-6-18(13-21(16)27(20)36)28(37)32-9-10-35/h1-2,4,6-8,11-15,33,35H,3,5,9-10H2,(H,32,37)(H,34,38)" HB9 InChIKey InChI 1.03 ZBPQDEQSQUZYHD-UHFFFAOYSA-N HB9 SMILES_CANONICAL CACTVS 3.385 "OCCNC(=O)c1ccc2CCc3cc(Nc4cc(NC(=O)c5sccc5)c(F)cc4F)ccc3C(=O)c2c1" HB9 SMILES CACTVS 3.385 "OCCNC(=O)c1ccc2CCc3cc(Nc4cc(NC(=O)c5sccc5)c(F)cc4F)ccc3C(=O)c2c1" HB9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(sc1)C(=O)Nc2cc(c(cc2F)F)Nc3ccc4c(c3)CCc5ccc(cc5C4=O)C(=O)NCCO" HB9 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(sc1)C(=O)Nc2cc(c(cc2F)F)Nc3ccc4c(c3)CCc5ccc(cc5C4=O)C(=O)NCCO" # 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 HB9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[2,4-bis(fluoranyl)-5-[[14-(2-hydroxyethylcarbamoyl)-2-oxidanylidene-6-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]amino]phenyl]thiophene-2-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 HB9 "Create component" 2017-01-11 RCSB HB9 "Initial release" 2017-09-06 RCSB #