data_HB2 # _chem_comp.id HB2 _chem_comp.name "1-(4-amino-2-butyl-1H-imidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H24 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-27 _chem_comp.pdbx_modified_date 2015-08-21 _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 312.409 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HB2 _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 4R6A _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 HB2 CAQ CAQ C 0 1 N N N -28.564 -23.084 4.154 -5.855 1.238 -1.850 CAQ HB2 1 HB2 CAP CAP C 0 1 N N N -27.069 -23.389 4.154 -5.149 0.804 -0.564 CAP HB2 2 HB2 CAO CAO C 0 1 N N N -26.797 -24.891 4.206 -3.639 0.992 -0.723 CAO HB2 3 HB2 CAN CAN C 0 1 N N N -25.335 -25.402 4.175 -2.933 0.559 0.563 CAN HB2 4 HB2 CAL CAL C 0 1 Y N N -24.470 -24.294 3.701 -1.445 0.743 0.407 CAL HB2 5 HB2 NAK NAK N 0 1 Y N N -23.644 -23.611 4.499 -0.789 1.827 0.709 NAK HB2 6 HB2 CAH CAH C 0 1 Y N N -23.113 -22.664 3.711 0.527 1.648 0.445 CAH HB2 7 HB2 CAG CAG C 0 1 Y N N -22.190 -21.670 3.964 1.676 2.461 0.572 CAG HB2 8 HB2 NAR NAR N 0 1 N N N -21.662 -21.533 5.208 1.540 3.747 1.069 NAR HB2 9 HB2 NAI NAI N 0 1 Y N N -21.806 -20.854 2.977 2.869 2.031 0.232 NAI HB2 10 HB2 CAA CAA C 0 1 Y N N -22.309 -20.947 1.725 3.085 0.800 -0.257 CAA HB2 11 HB2 CAC CAC C 0 1 Y N N -21.882 -20.019 0.792 4.376 0.382 -0.608 CAC HB2 12 HB2 CAE CAE C 0 1 Y N N -22.353 -20.054 -0.514 4.572 -0.873 -1.104 CAE HB2 13 HB2 CAF CAF C 0 1 Y N N -23.271 -21.066 -0.834 3.507 -1.752 -1.268 CAF HB2 14 HB2 CAD CAD C 0 1 Y N N -23.689 -21.996 0.112 2.237 -1.378 -0.937 CAD HB2 15 HB2 CAB CAB C 0 1 Y N N -23.210 -21.940 1.403 2.003 -0.098 -0.426 CAB HB2 16 HB2 CAJ CAJ C 0 1 Y N N -23.601 -22.813 2.436 0.667 0.351 -0.058 CAJ HB2 17 HB2 NAM NAM N 0 1 Y N N -24.441 -23.839 2.439 -0.585 -0.199 -0.067 NAM HB2 18 HB2 CAS CAS C 0 1 N N N -25.218 -24.460 1.341 -0.936 -1.552 -0.507 CAS HB2 19 HB2 CAT CAT C 0 1 N N N -24.331 -25.614 0.740 -0.853 -2.512 0.681 CAT HB2 20 HB2 CAU CAU C 0 1 N N N -23.764 -26.623 1.711 -1.097 -3.943 0.198 CAU HB2 21 HB2 CAV CAV C 0 1 N N N -25.079 -26.373 -0.314 0.536 -2.418 1.317 CAV HB2 22 HB2 OAW OAW O 0 1 N N N -23.162 -25.111 0.045 -1.844 -2.160 1.648 OAW HB2 23 HB2 H1 H1 H 0 1 N N N -28.717 -21.995 4.116 -6.931 1.104 -1.736 H1 HB2 24 HB2 H2 H2 H 0 1 N N N -29.033 -23.551 3.275 -5.638 2.288 -2.047 H2 HB2 25 HB2 H3 H3 H 0 1 N N N -29.020 -23.486 5.071 -5.499 0.631 -2.682 H3 HB2 26 HB2 H4 H4 H 0 1 N N N -26.622 -22.978 3.237 -5.505 1.412 0.269 H4 HB2 27 HB2 H5 H5 H 0 1 N N N -26.608 -22.913 5.032 -5.366 -0.245 -0.366 H5 HB2 28 HB2 H6 H6 H 0 1 N N N -27.247 -25.266 5.137 -3.283 0.385 -1.555 H6 HB2 29 HB2 H7 H7 H 0 1 N N N -27.311 -25.340 3.343 -3.422 2.042 -0.920 H7 HB2 30 HB2 H8 H8 H 0 1 N N N -25.254 -26.258 3.489 -3.289 1.166 1.396 H8 HB2 31 HB2 H9 H9 H 0 1 N N N -25.026 -25.710 5.185 -3.149 -0.491 0.761 H9 HB2 32 HB2 H10 H10 H 0 1 N N N -21.006 -20.778 5.211 0.664 4.078 1.325 H10 HB2 33 HB2 H11 H11 H 0 1 N N N -22.394 -21.340 5.861 2.320 4.316 1.162 H11 HB2 34 HB2 H12 H12 H 0 1 N N N -21.173 -19.258 1.083 5.214 1.052 -0.487 H12 HB2 35 HB2 H13 H13 H 0 1 N N N -22.027 -19.334 -1.251 5.569 -1.190 -1.372 H13 HB2 36 HB2 H14 H14 H 0 1 N N N -23.662 -21.124 -1.839 3.687 -2.741 -1.663 H14 HB2 37 HB2 H15 H15 H 0 1 N N N -24.393 -22.766 -0.167 1.416 -2.068 -1.070 H15 HB2 38 HB2 H16 H16 H 0 1 N N N -25.440 -23.712 0.566 -1.951 -1.552 -0.905 H16 HB2 39 HB2 H17 H17 H 0 1 N N N -26.160 -24.873 1.732 -0.241 -1.873 -1.283 H17 HB2 40 HB2 H18 H18 H 0 1 N N N -23.206 -26.099 2.501 -0.341 -4.212 -0.540 H18 HB2 41 HB2 H19 H19 H 0 1 N N N -24.585 -27.199 2.162 -1.038 -4.628 1.044 H19 HB2 42 HB2 H20 H20 H 0 1 N N N -23.088 -27.306 1.176 -2.086 -4.010 -0.255 H20 HB2 43 HB2 H21 H21 H 0 1 N N N -25.995 -26.799 0.121 0.710 -1.399 1.661 H21 HB2 44 HB2 H22 H22 H 0 1 N N N -25.346 -25.692 -1.136 0.595 -3.103 2.163 H22 HB2 45 HB2 H23 H23 H 0 1 N N N -24.445 -27.184 -0.701 1.292 -2.687 0.579 H23 HB2 46 HB2 H24 H24 H 0 1 N N N -22.625 -24.611 0.648 -1.850 -2.729 2.430 H24 HB2 47 # 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 HB2 CAF CAE DOUB Y N 1 HB2 CAF CAD SING Y N 2 HB2 CAE CAC SING Y N 3 HB2 CAV CAT SING N N 4 HB2 OAW CAT SING N N 5 HB2 CAD CAB DOUB Y N 6 HB2 CAT CAS SING N N 7 HB2 CAT CAU SING N N 8 HB2 CAC CAA DOUB Y N 9 HB2 CAS NAM SING N N 10 HB2 CAB CAA SING Y N 11 HB2 CAB CAJ SING Y N 12 HB2 CAA NAI SING Y N 13 HB2 CAJ NAM SING Y N 14 HB2 CAJ CAH DOUB Y N 15 HB2 NAM CAL SING Y N 16 HB2 NAI CAG DOUB Y N 17 HB2 CAL CAN SING N N 18 HB2 CAL NAK DOUB Y N 19 HB2 CAH CAG SING Y N 20 HB2 CAH NAK SING Y N 21 HB2 CAG NAR SING N N 22 HB2 CAP CAQ SING N N 23 HB2 CAP CAO SING N N 24 HB2 CAN CAO SING N N 25 HB2 CAQ H1 SING N N 26 HB2 CAQ H2 SING N N 27 HB2 CAQ H3 SING N N 28 HB2 CAP H4 SING N N 29 HB2 CAP H5 SING N N 30 HB2 CAO H6 SING N N 31 HB2 CAO H7 SING N N 32 HB2 CAN H8 SING N N 33 HB2 CAN H9 SING N N 34 HB2 NAR H10 SING N N 35 HB2 NAR H11 SING N N 36 HB2 CAC H12 SING N N 37 HB2 CAE H13 SING N N 38 HB2 CAF H14 SING N N 39 HB2 CAD H15 SING N N 40 HB2 CAS H16 SING N N 41 HB2 CAS H17 SING N N 42 HB2 CAU H18 SING N N 43 HB2 CAU H19 SING N N 44 HB2 CAU H20 SING N N 45 HB2 CAV H21 SING N N 46 HB2 CAV H22 SING N N 47 HB2 CAV H23 SING N N 48 HB2 OAW H24 SING N N 49 # 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 HB2 SMILES ACDLabs 12.01 "n3c1ccccc1c2c(nc(n2CC(O)(C)C)CCCC)c3N" HB2 InChI InChI 1.03 "InChI=1S/C18H24N4O/c1-4-5-10-14-21-15-16(22(14)11-18(2,3)23)12-8-6-7-9-13(12)20-17(15)19/h6-9,23H,4-5,10-11H2,1-3H3,(H2,19,20)" HB2 InChIKey InChI 1.03 GITVQUOQRHRGQQ-UHFFFAOYSA-N HB2 SMILES_CANONICAL CACTVS 3.385 "CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O" HB2 SMILES CACTVS 3.385 "CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O" HB2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCc1nc2c(n1CC(C)(C)O)c3ccccc3nc2N" HB2 SMILES "OpenEye OEToolkits" 1.7.6 "CCCCc1nc2c(n1CC(C)(C)O)c3ccccc3nc2N" # 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 HB2 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4-amino-2-butyl-1H-imidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol" HB2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(4-azanyl-2-butyl-imidazo[4,5-c]quinolin-1-yl)-2-methyl-propan-2-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HB2 "Create component" 2014-08-27 PDBJ HB2 "Initial release" 2015-08-26 RCSB #