data_SS0 # _chem_comp.id SS0 _chem_comp.name "(8R)-8-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-1,7,8,9-tetrahydrochromeno[5,6-d]imidazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H29 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-06 _chem_comp.pdbx_modified_date 2012-03-16 _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 331.456 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SS0 _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 3TZR _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 SS0 C C C 0 1 N N N 8.115 -11.676 -9.409 4.840 -2.648 -0.220 C SS0 1 SS0 N N N 0 1 N N N 6.809 -11.090 -9.672 3.485 -2.370 -0.714 N SS0 2 SS0 O O O 0 1 N N N 13.187 -7.089 -12.549 -2.263 2.996 -0.444 O SS0 3 SS0 C01 C01 C 0 1 Y N N 11.977 -6.432 -12.363 -2.529 1.665 -0.370 C01 SS0 4 SS0 N01 N01 N 0 1 Y N N 8.161 -4.569 -11.893 -3.189 -2.391 -0.101 N01 SS0 5 SS0 C02 C02 C 0 1 Y N N 11.900 -4.928 -12.300 -3.790 1.220 -0.768 C02 SS0 6 SS0 N02 N02 N 0 1 Y N N 8.176 -6.817 -11.961 -1.203 -1.720 0.532 N02 SS0 7 SS0 C03 C03 C 0 1 Y N N 10.662 -4.222 -12.163 -4.114 -0.116 -0.717 C03 SS0 8 SS0 N03 N03 N 0 1 N N N 5.952 -5.689 -11.692 -1.704 -4.101 0.649 N03 SS0 9 SS0 C04 C04 C 0 1 Y N N 9.477 -5.030 -12.050 -3.172 -1.040 -0.263 C04 SS0 10 SS0 N04 N04 N 0 1 N N N 13.401 -11.336 -11.953 2.484 2.390 0.323 N04 SS0 11 SS0 C05 C05 C 0 1 Y N N 9.535 -6.467 -12.096 -1.904 -0.592 0.139 C05 SS0 12 SS0 C06 C06 C 0 1 Y N N 10.844 -7.158 -12.265 -1.589 0.761 0.086 C06 SS0 13 SS0 C07 C07 C 0 1 Y N N 7.375 -5.683 -11.847 -2.034 -2.792 0.366 C07 SS0 14 SS0 C08 C08 C 0 1 N N N 10.886 -8.674 -12.322 -0.222 1.208 0.536 C08 SS0 15 SS0 C09 C09 C 0 1 N N R 12.280 -9.284 -12.305 0.067 2.612 -0.002 C09 SS0 16 SS0 C10 C10 C 0 1 N N N 13.335 -8.300 -11.894 -1.150 3.499 0.295 C10 SS0 17 SS0 C11 C11 C 0 1 N N N 12.317 -10.525 -11.425 1.304 3.186 0.691 C11 SS0 18 SS0 C12 C12 C 0 1 N N N 7.666 -8.201 -12.020 0.173 -1.757 1.033 C12 SS0 19 SS0 C13 C13 C 0 1 N N N 13.459 -12.596 -11.226 2.925 2.703 -1.043 C13 SS0 20 SS0 C14 C14 C 0 1 N N N 13.126 -11.568 -13.363 3.574 2.589 1.287 C14 SS0 21 SS0 C15 C15 C 0 1 N N N 7.493 -8.900 -10.663 1.130 -2.050 -0.125 C15 SS0 22 SS0 C16 C16 C 0 1 N N N 6.847 -10.279 -10.900 2.567 -2.088 0.398 C16 SS0 23 SS0 C17 C17 C 0 1 N N N 5.848 -12.177 -9.796 3.494 -1.264 -1.681 C17 SS0 24 SS0 H H H 0 1 N N N 8.069 -12.278 -8.489 4.815 -3.515 0.440 H SS0 25 SS0 HA HA H 0 1 N N N 8.405 -12.319 -10.253 5.499 -2.853 -1.064 HA SS0 26 SS0 HB HB H 0 1 N N N 8.858 -10.874 -9.286 5.212 -1.784 0.330 HB SS0 27 SS0 H02 H02 H 0 1 N N N 12.816 -4.360 -12.361 -4.521 1.933 -1.121 H02 SS0 28 SS0 H03 H03 H 0 1 N N N 10.620 -3.143 -12.145 -5.094 -0.448 -1.027 H03 SS0 29 SS0 HN03 HN03 H 0 0 N N N 5.620 -4.748 -11.622 -2.353 -4.807 0.503 HN03 SS0 30 SS0 HN0A HN0A H 0 0 N N N 5.532 -6.133 -12.484 -0.824 -4.316 0.994 HN0A SS0 31 SS0 H08 H08 H 0 1 N N N 10.345 -9.055 -11.443 -0.185 1.223 1.625 H08 SS0 32 SS0 H08A H08A H 0 0 N N N 10.398 -8.986 -13.257 0.529 0.514 0.158 H08A SS0 33 SS0 H09 H09 H 0 1 N N N 12.512 -9.581 -13.339 0.234 2.567 -1.078 H09 SS0 34 SS0 H10 H10 H 0 1 N N N 14.323 -8.717 -12.140 -0.939 4.524 -0.009 H10 SS0 35 SS0 H10A H10A H 0 0 N N N 13.255 -8.128 -10.810 -1.374 3.471 1.361 H10A SS0 36 SS0 H11 H11 H 0 1 N N N 11.362 -11.068 -11.472 1.165 3.151 1.771 H11 SS0 37 SS0 H11A H11A H 0 0 N N N 12.504 -10.256 -10.375 1.451 4.219 0.376 H11A SS0 38 SS0 H12 H12 H 0 1 N N N 6.679 -8.170 -12.505 0.425 -0.793 1.477 H12 SS0 39 SS0 H12A H12A H 0 0 N N N 8.382 -8.793 -12.608 0.265 -2.539 1.787 H12A SS0 40 SS0 H13 H13 H 0 1 N N N 14.279 -13.212 -11.624 3.259 3.739 -1.088 H13 SS0 41 SS0 H13A H13A H 0 0 N N N 13.636 -12.396 -10.159 3.747 2.043 -1.319 H13A SS0 42 SS0 H13B H13B H 0 0 N N N 12.506 -13.132 -11.346 2.095 2.558 -1.734 H13B SS0 43 SS0 H14 H14 H 0 1 N N N 13.929 -12.181 -13.798 3.242 2.284 2.280 H14 SS0 44 SS0 H14A H14A H 0 0 N N N 12.166 -12.094 -13.467 4.435 1.989 0.992 H14A SS0 45 SS0 H14B H14B H 0 0 N N N 13.075 -10.604 -13.890 3.855 3.643 1.306 H14B SS0 46 SS0 H15 H15 H 0 1 N N N 8.474 -9.026 -10.182 0.878 -3.013 -0.568 H15 SS0 47 SS0 H15A H15A H 0 0 N N N 6.847 -8.293 -10.012 1.038 -1.268 -0.879 H15A SS0 48 SS0 H16 H16 H 0 1 N N N 7.435 -10.817 -11.658 2.659 -2.870 1.152 H16 SS0 49 SS0 H16A H16A H 0 0 N N N 5.816 -10.128 -11.253 2.818 -1.125 0.841 H16A SS0 50 SS0 H17 H17 H 0 1 N N N 4.849 -11.763 -9.996 4.128 -1.528 -2.528 H17 SS0 51 SS0 H17A H17A H 0 0 N N N 6.144 -12.835 -10.626 2.479 -1.079 -2.031 H17A SS0 52 SS0 H17B H17B H 0 0 N N N 5.825 -12.754 -8.860 3.884 -0.366 -1.203 H17B SS0 53 # 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 SS0 C N SING N N 1 SS0 N C16 SING N N 2 SS0 N C17 SING N N 3 SS0 O C01 SING N N 4 SS0 O C10 SING N N 5 SS0 C01 C02 DOUB Y N 6 SS0 C01 C06 SING Y N 7 SS0 N01 C04 SING Y N 8 SS0 N01 C07 DOUB Y N 9 SS0 C02 C03 SING Y N 10 SS0 N02 C05 SING Y N 11 SS0 N02 C07 SING Y N 12 SS0 N02 C12 SING N N 13 SS0 C03 C04 DOUB Y N 14 SS0 N03 C07 SING N N 15 SS0 C04 C05 SING Y N 16 SS0 N04 C11 SING N N 17 SS0 N04 C13 SING N N 18 SS0 N04 C14 SING N N 19 SS0 C05 C06 DOUB Y N 20 SS0 C06 C08 SING N N 21 SS0 C08 C09 SING N N 22 SS0 C09 C10 SING N N 23 SS0 C09 C11 SING N N 24 SS0 C12 C15 SING N N 25 SS0 C15 C16 SING N N 26 SS0 C H SING N N 27 SS0 C HA SING N N 28 SS0 C HB SING N N 29 SS0 C02 H02 SING N N 30 SS0 C03 H03 SING N N 31 SS0 N03 HN03 SING N N 32 SS0 N03 HN0A SING N N 33 SS0 C08 H08 SING N N 34 SS0 C08 H08A SING N N 35 SS0 C09 H09 SING N N 36 SS0 C10 H10 SING N N 37 SS0 C10 H10A SING N N 38 SS0 C11 H11 SING N N 39 SS0 C11 H11A SING N N 40 SS0 C12 H12 SING N N 41 SS0 C12 H12A SING N N 42 SS0 C13 H13 SING N N 43 SS0 C13 H13A SING N N 44 SS0 C13 H13B SING N N 45 SS0 C14 H14 SING N N 46 SS0 C14 H14A SING N N 47 SS0 C14 H14B SING N N 48 SS0 C15 H15 SING N N 49 SS0 C15 H15A SING N N 50 SS0 C16 H16 SING N N 51 SS0 C16 H16A SING N N 52 SS0 C17 H17 SING N N 53 SS0 C17 H17A SING N N 54 SS0 C17 H17B SING N N 55 # 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 SS0 SMILES ACDLabs 12.01 "n3c2ccc1OCC(Cc1c2n(c3N)CCCN(C)C)CN(C)C" SS0 InChI InChI 1.03 "InChI=1S/C18H29N5O/c1-21(2)8-5-9-23-17-14-10-13(11-22(3)4)12-24-16(14)7-6-15(17)20-18(23)19/h6-7,13H,5,8-12H2,1-4H3,(H2,19,20)/t13-/m1/s1" SS0 InChIKey InChI 1.03 HTUXJUVSTFSWOD-CYBMUJFWSA-N SS0 SMILES_CANONICAL CACTVS 3.370 "CN(C)CCCn1c(N)nc2ccc3OC[C@@H](CN(C)C)Cc3c12" SS0 SMILES CACTVS 3.370 "CN(C)CCCn1c(N)nc2ccc3OC[CH](CN(C)C)Cc3c12" SS0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CN(C)CCCn1c2c(ccc3c2C[C@@H](CO3)CN(C)C)nc1N" SS0 SMILES "OpenEye OEToolkits" 1.7.2 "CN(C)CCCn1c2c(ccc3c2CC(CO3)CN(C)C)nc1N" # 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 SS0 "SYSTEMATIC NAME" ACDLabs 12.01 "(8R)-8-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-1,7,8,9-tetrahydrochromeno[5,6-d]imidazol-2-amine" SS0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(8R)-8-(dimethylaminomethyl)-1-[3-(dimethylamino)propyl]-8,9-dihydro-7H-pyrano[3,2-e]benzimidazol-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SS0 "Create component" 2011-10-06 RCSB #