data_H9G # _chem_comp.id H9G _chem_comp.name "(3R)-3-methyl-4-[3-(1H-tetrazol-5-yl)phenoxy]-2,3-dihydrofuro[2,3-f]quinazoline-7,9-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 N8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-18 _chem_comp.pdbx_modified_date 2019-06-14 _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 376.372 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H9G _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 6DTC _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 H9G C14 C1 C 0 1 Y N N 29.751 17.736 16.212 -1.524 1.643 -0.916 C14 H9G 1 H9G C15 C2 C 0 1 Y N N 30.731 17.900 17.204 -2.036 1.928 -2.175 C15 H9G 2 H9G C11 C3 C 0 1 Y N N 24.910 14.810 13.018 3.767 -1.607 0.172 C11 H9G 3 H9G N10 N1 N 0 1 Y N N 24.914 14.648 11.674 3.496 -2.869 -0.133 N10 H9G 4 H9G C6 C4 C 0 1 Y N N 26.054 15.423 15.051 2.964 0.718 0.308 C6 H9G 5 H9G C5 C5 C 0 1 Y N N 26.035 15.224 13.659 2.749 -0.641 -0.003 C5 H9G 6 H9G C4 C6 C 0 1 Y N N 27.205 15.485 12.917 1.495 -1.067 -0.501 C4 H9G 7 H9G C2 C7 C 0 1 Y N N 28.382 16.092 14.987 0.698 1.194 -0.383 C2 H9G 8 H9G O1 O1 O 0 1 N N N 29.527 16.488 15.634 -0.295 2.103 -0.563 O1 H9G 9 H9G C3 C8 C 0 1 Y N N 28.402 15.917 13.580 0.470 -0.133 -0.686 C3 H9G 10 H9G C7 C9 C 0 1 Y N N 27.198 15.827 15.686 1.933 1.613 0.105 C7 H9G 11 H9G N8 N2 N 0 1 Y N N 27.174 15.295 11.568 1.321 -2.368 -0.785 N8 H9G 12 H9G C9 C10 C 0 1 Y N N 26.033 14.930 10.993 2.302 -3.230 -0.593 C9 H9G 13 H9G N12 N3 N 0 1 N N N 23.727 14.562 13.812 5.008 -1.247 0.654 N12 H9G 14 H9G N13 N4 N 0 1 N N N 26.086 14.793 9.558 2.084 -4.561 -0.898 N13 H9G 15 H9G C16 C11 C 0 1 Y N N 30.992 19.174 17.757 -3.285 1.463 -2.540 C16 H9G 16 H9G C17 C12 C 0 1 Y N N 30.286 20.315 17.312 -4.033 0.714 -1.654 C17 H9G 17 H9G C18 C13 C 0 1 Y N N 29.305 20.153 16.322 -3.527 0.424 -0.387 C18 H9G 18 H9G C19 C14 C 0 1 Y N N 29.041 18.873 15.783 -2.269 0.897 -0.019 C19 H9G 19 H9G C20 C15 C 0 1 Y N N 28.524 21.338 15.805 -4.327 -0.380 0.566 C20 H9G 20 H9G N21 N5 N 0 1 Y N N 27.163 21.476 15.772 -5.561 -0.898 0.346 N21 H9G 21 H9G N22 N6 N 0 1 Y N N 26.799 22.716 15.242 -5.894 -1.571 1.534 N22 H9G 22 H9G N23 N7 N 0 1 Y N N 27.978 23.354 14.924 -4.899 -1.423 2.340 N23 H9G 23 H9G N24 N8 N 0 1 Y N N 29.042 22.477 15.263 -3.972 -0.731 1.783 N24 H9G 24 H9G O25 O2 O 0 1 N N N 25.018 15.204 15.951 4.069 1.337 0.804 O25 H9G 25 H9G C26 C16 C 0 1 N N N 25.579 15.276 17.287 3.978 2.748 0.543 C26 H9G 26 H9G C27 C17 C 0 1 N N R 26.962 15.887 17.137 2.450 2.985 0.496 C27 H9G 27 H9G C28 C18 C 0 1 N N N 26.787 17.343 17.538 1.919 3.400 1.869 C28 H9G 28 H9G H1 H1 H 0 1 N N N 31.291 17.043 17.548 -1.455 2.514 -2.872 H1 H9G 29 H9G H2 H2 H 0 1 N N N 29.304 16.106 13.016 -0.492 -0.449 -1.064 H2 H9G 30 H9G H3 H3 H 0 1 N N N 22.979 14.272 13.215 5.191 -0.321 0.877 H3 H9G 31 H9G H4 H4 H 0 1 N N N 23.919 13.843 14.480 5.697 -1.920 0.769 H4 H9G 32 H9G H5 H5 H 0 1 N N N 27.009 15.005 9.236 1.224 -4.844 -1.246 H5 H9G 33 H9G H6 H6 H 0 1 N N N 25.852 13.854 9.304 2.791 -5.211 -0.765 H6 H9G 34 H9G H7 H7 H 0 1 N N N 31.740 19.277 18.529 -3.678 1.688 -3.521 H7 H9G 35 H9G H8 H8 H 0 1 N N N 30.497 21.290 17.725 -5.010 0.353 -1.942 H8 H9G 36 H9G H9 H9 H 0 1 N N N 28.278 18.765 15.026 -1.872 0.674 0.961 H9 H9G 37 H9G H10 H10 H 0 1 N N N 26.515 20.782 16.086 -6.098 -0.820 -0.458 H10 H9G 38 H9G H11 H11 H 0 1 N N N 24.951 15.909 17.930 4.434 3.321 1.350 H11 H9G 39 H9G H12 H12 H 0 1 N N N 25.653 14.269 17.724 4.440 2.995 -0.413 H12 H9G 40 H9G H13 H13 H 0 1 N N N 27.727 15.367 17.732 2.194 3.727 -0.260 H13 H9G 41 H9G H14 H14 H 0 1 N N N 26.609 17.407 18.622 2.244 2.677 2.618 H14 H9G 42 H9G H15 H15 H 0 1 N N N 27.697 17.906 17.282 2.305 4.387 2.125 H15 H9G 43 H9G H16 H16 H 0 1 N N N 25.928 17.771 17.000 0.830 3.431 1.843 H16 H9G 44 # # 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 H9G N13 C9 SING N N 1 H9G C9 N8 DOUB Y N 2 H9G C9 N10 SING Y N 3 H9G N8 C4 SING Y N 4 H9G N10 C11 DOUB Y N 5 H9G C4 C3 DOUB Y N 6 H9G C4 C5 SING Y N 7 H9G C11 C5 SING Y N 8 H9G C11 N12 SING N N 9 H9G C3 C2 SING Y N 10 H9G C5 C6 DOUB Y N 11 H9G N23 N22 DOUB Y N 12 H9G N23 N24 SING Y N 13 H9G C2 O1 SING N N 14 H9G C2 C7 DOUB Y N 15 H9G C6 C7 SING Y N 16 H9G C6 O25 SING N N 17 H9G N22 N21 SING Y N 18 H9G N24 C20 DOUB Y N 19 H9G O1 C14 SING N N 20 H9G C7 C27 SING N N 21 H9G N21 C20 SING Y N 22 H9G C19 C14 DOUB Y N 23 H9G C19 C18 SING Y N 24 H9G C20 C18 SING N N 25 H9G O25 C26 SING N N 26 H9G C14 C15 SING Y N 27 H9G C18 C17 DOUB Y N 28 H9G C27 C26 SING N N 29 H9G C27 C28 SING N N 30 H9G C15 C16 DOUB Y N 31 H9G C17 C16 SING Y N 32 H9G C15 H1 SING N N 33 H9G C3 H2 SING N N 34 H9G N12 H3 SING N N 35 H9G N12 H4 SING N N 36 H9G N13 H5 SING N N 37 H9G N13 H6 SING N N 38 H9G C16 H7 SING N N 39 H9G C17 H8 SING N N 40 H9G C19 H9 SING N N 41 H9G N21 H10 SING N N 42 H9G C26 H11 SING N N 43 H9G C26 H12 SING N N 44 H9G C27 H13 SING N N 45 H9G C28 H14 SING N N 46 H9G C28 H15 SING N N 47 H9G C28 H16 SING N N 48 # # 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 H9G SMILES ACDLabs 12.01 "c1(cccc(c1)c2nnnn2)Oc5c3c(OCC3C)c4c(N)nc(nc4c5)N" H9G InChI InChI 1.03 "InChI=1S/C18H16N8O2/c1-8-7-27-15-13(8)12(6-11-14(15)16(19)22-18(20)21-11)28-10-4-2-3-9(5-10)17-23-25-26-24-17/h2-6,8H,7H2,1H3,(H4,19,20,21,22)(H,23,24,25,26)/t8-/m0/s1" H9G InChIKey InChI 1.03 HXCFGIFBIXRFOX-QMMMGPOBSA-N H9G SMILES_CANONICAL CACTVS 3.385 "C[C@H]1COc2c1c(Oc3cccc(c3)c4[nH]nnn4)cc5nc(N)nc(N)c25" H9G SMILES CACTVS 3.385 "C[CH]1COc2c1c(Oc3cccc(c3)c4[nH]nnn4)cc5nc(N)nc(N)c25" H9G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1COc2c1c(cc3c2c(nc(n3)N)N)Oc4cccc(c4)c5[nH]nnn5" H9G SMILES "OpenEye OEToolkits" 2.0.6 "CC1COc2c1c(cc3c2c(nc(n3)N)N)Oc4cccc(c4)c5[nH]nnn5" # # 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 H9G "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-3-methyl-4-[3-(1H-tetrazol-5-yl)phenoxy]-2,3-dihydrofuro[2,3-f]quinazoline-7,9-diamine" H9G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R})-3-methyl-4-[3-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]-2,3-dihydrofuro[2,3-f]quinazoline-7,9-diamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H9G "Create component" 2018-06-18 RCSB H9G "Initial release" 2019-06-19 RCSB ##