data_6MM # _chem_comp.id 6MM _chem_comp.name ;6-amino-2-({[(3a'R,4S,6'R,6a'R)-2,2,2',2'-tetramethyldihydro-3a'H-spiro[1,3-dioxolane-4,4'-furo[3,4-d][1,3]dioxol]-6'-yl]methyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one (non-preferred name) ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H26 N6 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-09 _chem_comp.pdbx_modified_date 2017-05-19 _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 458.468 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6MM _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 5JSW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6MM C1 C1 C 0 1 N N N 19.240 20.592 11.782 -4.636 -2.988 0.418 C1 6MM 1 6MM C2 C2 C 0 1 N N N 20.473 20.247 12.574 -3.286 -3.702 0.328 C2 6MM 2 6MM C3 C3 C 0 1 N N N 17.465 21.990 12.247 -5.242 -1.252 -0.994 C3 6MM 3 6MM C4 C4 C 0 1 N N S 17.109 20.604 12.759 -4.330 -0.748 0.139 C4 6MM 4 6MM C5 C5 C 0 1 N N R 16.321 19.582 14.745 -2.543 0.726 -0.164 C5 6MM 5 6MM C6 C6 C 0 1 N N N 17.167 18.345 14.987 -1.083 0.773 0.290 C6 6MM 6 6MM C10 C7 C 0 1 Y N N 17.372 17.604 21.776 5.531 0.244 0.571 C10 6MM 7 6MM C13 C8 C 0 1 Y N N 16.114 17.126 21.375 5.648 -0.299 -0.734 C13 6MM 8 6MM O2 O1 O 0 1 N N N 18.692 18.180 23.688 6.723 0.905 2.476 O2 6MM 9 6MM C11 C9 C 0 1 N N N 17.629 17.787 23.216 6.759 0.444 1.350 C11 6MM 10 6MM N2 N1 N 0 1 N N N 16.567 17.480 24.034 7.932 0.096 0.773 N2 6MM 11 6MM C12 C10 C 0 1 N N N 15.371 17.005 23.586 7.959 -0.422 -0.491 C12 6MM 12 6MM N3 N2 N 0 1 N N N 14.431 16.738 24.495 9.174 -0.760 -1.033 N3 6MM 13 6MM N4 N3 N 0 1 N N N 15.117 16.808 22.296 6.882 -0.611 -1.208 N4 6MM 14 6MM C9 C11 C 0 1 Y N N 18.335 17.970 20.833 4.279 0.569 1.089 C9 6MM 15 6MM C14 C12 C 0 1 Y N N 15.785 17.033 20.020 4.508 -0.502 -1.501 C14 6MM 16 6MM C15 C13 C 0 1 Y N N 16.730 17.449 19.098 3.258 -0.169 -0.981 C15 6MM 17 6MM C8 C14 C 0 1 Y N N 17.993 17.904 19.481 3.151 0.364 0.321 C8 6MM 18 6MM N1 N4 N 0 1 Y N N 18.697 18.318 18.351 1.796 0.584 0.536 N1 6MM 19 6MM N5 N5 N 0 1 Y N N 16.676 17.607 17.723 1.998 -0.253 -1.480 N5 6MM 20 6MM C7 C15 C 0 1 Y N N 17.861 18.131 17.339 1.140 0.194 -0.595 C7 6MM 21 6MM N N6 N 0 1 N N N 18.122 18.481 16.075 -0.223 0.251 -0.776 N 6MM 22 6MM O1 O2 O 0 1 N N N 17.170 20.596 14.181 -2.980 -0.638 -0.291 O1 6MM 23 6MM C16 C16 C 0 1 N N R 15.227 19.375 13.696 -3.455 1.361 0.909 C16 6MM 24 6MM C20 C17 C 0 1 N N R 15.715 20.065 12.414 -4.806 0.615 0.652 C20 6MM 25 6MM O4 O3 O 0 1 N N N 14.731 21.059 12.129 -5.359 1.364 -0.453 O4 6MM 26 6MM C17 C18 C 0 1 N N N 13.579 20.820 12.936 -4.931 2.719 -0.257 C17 6MM 27 6MM C18 C19 C 0 1 N N N 13.000 22.133 13.390 -4.636 3.366 -1.612 C18 6MM 28 6MM C19 C20 C 0 1 N N N 12.596 19.969 12.178 -6.030 3.506 0.460 C19 6MM 29 6MM O3 O4 O 0 1 N N N 14.061 20.103 14.070 -3.744 2.719 0.543 O3 6MM 30 6MM O O5 O 0 1 N N N 18.860 21.938 12.054 -5.111 -2.687 -0.901 O 6MM 31 6MM O5 O6 O 0 1 N N N 18.139 19.780 12.237 -4.484 -1.758 1.150 O5 6MM 32 6MM C C21 C 0 1 N N N 19.420 20.400 10.300 -5.644 -3.890 1.134 C 6MM 33 6MM H1 H1 H 0 1 N N N 20.278 20.407 13.645 -2.574 -3.068 -0.200 H1 6MM 34 6MM H2 H2 H 0 1 N N N 20.735 19.192 12.403 -2.915 -3.907 1.332 H2 6MM 35 6MM H3 H3 H 0 1 N N N 21.307 20.889 12.253 -3.407 -4.641 -0.213 H3 6MM 36 6MM H4 H4 H 0 1 N N N 17.202 22.759 12.988 -6.275 -0.947 -0.822 H4 6MM 37 6MM H5 H5 H 0 1 N N N 16.947 22.201 11.300 -4.891 -0.892 -1.961 H5 6MM 38 6MM H6 H6 H 0 1 N N N 15.872 19.921 15.690 -2.658 1.248 -1.114 H6 6MM 39 6MM H7 H7 H 0 1 N N N 16.494 17.507 15.221 -0.803 1.803 0.510 H7 6MM 40 6MM H8 H8 H 0 1 N N N 17.724 18.122 14.065 -0.961 0.164 1.186 H8 6MM 41 6MM H9 H9 H 0 1 N N N 16.679 17.614 25.019 8.762 0.215 1.261 H9 6MM 42 6MM H10 H10 H 0 1 N N N 13.539 16.391 24.205 9.987 -0.630 -0.521 H10 6MM 43 6MM H11 H11 H 0 1 N N N 14.619 16.885 25.466 9.219 -1.130 -1.929 H11 6MM 44 6MM H12 H12 H 0 1 N N N 19.318 18.295 21.141 4.192 0.978 2.085 H12 6MM 45 6MM H13 H13 H 0 1 N N N 14.826 16.650 19.703 4.590 -0.914 -2.496 H13 6MM 46 6MM H14 H14 H 0 1 N N N 19.629 18.678 18.312 1.392 0.946 1.340 H14 6MM 47 6MM H16 H16 H 0 1 N N N 18.922 17.946 15.804 -0.615 -0.055 -1.609 H16 6MM 48 6MM H17 H17 H 0 1 N N N 15.032 18.306 13.525 -3.069 1.259 1.923 H17 6MM 49 6MM H18 H18 H 0 1 N N N 15.790 19.329 11.600 -5.454 0.554 1.526 H18 6MM 50 6MM H19 H19 H 0 1 N N N 12.112 21.947 14.012 -5.539 3.356 -2.223 H19 6MM 51 6MM H20 H20 H 0 1 N N N 13.751 22.681 13.978 -4.312 4.395 -1.460 H20 6MM 52 6MM H21 H21 H 0 1 N N N 12.714 22.731 12.512 -3.849 2.807 -2.118 H21 6MM 53 6MM H22 H22 H 0 1 N N N 11.709 19.787 12.803 -6.233 3.047 1.427 H22 6MM 54 6MM H23 H23 H 0 1 N N N 12.294 20.489 11.257 -5.702 4.535 0.608 H23 6MM 55 6MM H24 H24 H 0 1 N N N 13.066 19.009 11.919 -6.937 3.496 -0.145 H24 6MM 56 6MM H25 H25 H 0 1 N N N 19.713 19.359 10.097 -5.745 -4.827 0.586 H25 6MM 57 6MM H26 H26 H 0 1 N N N 18.474 20.621 9.784 -5.293 -4.097 2.145 H26 6MM 58 6MM H27 H27 H 0 1 N N N 20.204 21.079 9.935 -6.611 -3.390 1.180 H27 6MM 59 # 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 6MM C C1 SING N N 1 6MM C1 O SING N N 2 6MM C1 O5 SING N N 3 6MM C1 C2 SING N N 4 6MM O C3 SING N N 5 6MM O4 C20 SING N N 6 6MM O4 C17 SING N N 7 6MM C19 C17 SING N N 8 6MM O5 C4 SING N N 9 6MM C3 C4 SING N N 10 6MM C20 C4 SING N N 11 6MM C20 C16 SING N N 12 6MM C4 O1 SING N N 13 6MM C17 C18 SING N N 14 6MM C17 O3 SING N N 15 6MM C16 O3 SING N N 16 6MM C16 C5 SING N N 17 6MM O1 C5 SING N N 18 6MM C5 C6 SING N N 19 6MM C6 N SING N N 20 6MM N C7 SING N N 21 6MM C7 N5 DOUB Y N 22 6MM C7 N1 SING Y N 23 6MM N5 C15 SING Y N 24 6MM N1 C8 SING Y N 25 6MM C15 C8 DOUB Y N 26 6MM C15 C14 SING Y N 27 6MM C8 C9 SING Y N 28 6MM C14 C13 DOUB Y N 29 6MM C9 C10 DOUB Y N 30 6MM C13 C10 SING Y N 31 6MM C13 N4 SING N N 32 6MM C10 C11 SING N N 33 6MM N4 C12 DOUB N N 34 6MM C11 O2 DOUB N N 35 6MM C11 N2 SING N N 36 6MM C12 N2 SING N N 37 6MM C12 N3 SING N N 38 6MM C2 H1 SING N N 39 6MM C2 H2 SING N N 40 6MM C2 H3 SING N N 41 6MM C3 H4 SING N N 42 6MM C3 H5 SING N N 43 6MM C5 H6 SING N N 44 6MM C6 H7 SING N N 45 6MM C6 H8 SING N N 46 6MM N2 H9 SING N N 47 6MM N3 H10 SING N N 48 6MM N3 H11 SING N N 49 6MM C9 H12 SING N N 50 6MM C14 H13 SING N N 51 6MM N1 H14 SING N N 52 6MM N H16 SING N N 53 6MM C16 H17 SING N N 54 6MM C20 H18 SING N N 55 6MM C18 H19 SING N N 56 6MM C18 H20 SING N N 57 6MM C18 H21 SING N N 58 6MM C19 H22 SING N N 59 6MM C19 H23 SING N N 60 6MM C19 H24 SING N N 61 6MM C H25 SING N N 62 6MM C H26 SING N N 63 6MM C H27 SING N N 64 # 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 6MM SMILES ACDLabs 12.01 "C6(OCC4(OC(CNc3nc2cc1C(=O)NC(N)=Nc1cc2n3)C5OC(OC45)(C)C)O6)(C)C" 6MM InChI InChI 1.03 "InChI=1S/C21H26N6O6/c1-19(2)29-8-21(33-19)15-14(31-20(3,4)32-15)13(30-21)7-23-18-25-11-5-9-10(6-12(11)26-18)24-17(22)27-16(9)28/h5-6,13-15H,7-8H2,1-4H3,(H2,23,25,26)(H3,22,24,27,28)/t13-,14-,15-,21+/m1/s1" 6MM InChIKey InChI 1.03 SAAYEWUENSTOGT-JRMKUOIOSA-N 6MM SMILES_CANONICAL CACTVS 3.385 "CC1(C)O[C@@H]2[C@@H](CNc3[nH]c4cc5C(=O)NC(=Nc5cc4n3)N)O[C@]6(COC(C)(C)O6)[C@@H]2O1" 6MM SMILES CACTVS 3.385 "CC1(C)O[CH]2[CH](CNc3[nH]c4cc5C(=O)NC(=Nc5cc4n3)N)O[C]6(COC(C)(C)O6)[CH]2O1" 6MM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC1(OC[C@]2(O1)[C@H]3[C@@H]([C@H](O2)CNc4[nH]c5cc6c(cc5n4)N=C(NC6=O)N)OC(O3)(C)C)C" 6MM SMILES "OpenEye OEToolkits" 2.0.4 "CC1(OCC2(O1)C3C(C(O2)CNc4[nH]c5cc6c(cc5n4)N=C(NC6=O)N)OC(O3)(C)C)C" # 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 6MM "SYSTEMATIC NAME" ACDLabs 12.01 ;6-amino-2-({[(3a'R,4S,6'R,6a'R)-2,2,2',2'-tetramethyldihydro-3a'H-spiro[1,3-dioxolane-4,4'-furo[3,4-d][1,3]dioxol]-6'-yl]methyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one (non-preferred name) ; 6MM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-[[(3'~{a}~{R},4~{S},6'~{R},6'~{a}~{R})-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6~{a}-dihydro-3~{a}~{H}-furo[3,4-d][1,3]dioxole]-6'-yl]methylamino]-6-azanyl-1,7-dihydroimidazo[4,5-g]quinazolin-8-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6MM "Create component" 2016-05-09 EBI 6MM "Initial release" 2017-05-24 RCSB #