data_RNJ # _chem_comp.id RNJ _chem_comp.name "(7S)-7-methyl-2-{[3-(piperidin-1-yl)propyl]sulfanyl}-7,8-dihydro[1]benzothieno[2,3-d]pyrimidin-4-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H26 N4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-17 _chem_comp.pdbx_modified_date 2020-05-29 _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 374.567 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RNJ _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 6VUU _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 RNJ C11 C1 C 0 1 N N N 20.665 -11.577 44.455 7.974 0.825 0.685 C11 RNJ 1 RNJ C12 C2 C 0 1 N N N 19.330 -11.751 44.974 8.882 -0.393 0.495 C12 RNJ 2 RNJ C13 C3 C 0 1 N N N 18.331 -11.716 43.918 8.385 -1.209 -0.702 C13 RNJ 3 RNJ C14 C4 C 0 1 N N N 18.426 -10.487 42.983 6.931 -1.621 -0.463 C14 RNJ 4 RNJ C16 C5 C 0 1 Y N N 19.481 -10.900 35.508 -2.555 1.259 -0.044 C16 RNJ 5 RNJ C17 C6 C 0 1 Y N N 20.708 -11.494 35.792 -2.739 -0.117 0.078 C17 RNJ 6 RNJ N01 N1 N 0 1 N N N 22.730 -11.523 37.267 -1.698 -2.310 0.217 N01 RNJ 7 RNJ C02 C7 C 0 1 Y N N 21.455 -11.000 36.881 -1.581 -0.937 0.097 C02 RNJ 8 RNJ N03 N2 N 0 1 Y N N 20.954 -10.012 37.576 -0.389 -0.372 -0.004 N03 RNJ 9 RNJ C04 C8 C 0 1 Y N N 19.775 -9.467 37.274 -0.262 0.945 -0.120 C04 RNJ 10 RNJ S05 S1 S 0 1 N N N 19.192 -8.072 38.237 1.352 1.641 -0.251 S05 RNJ 11 RNJ C06 C9 C 0 1 N N N 18.928 -8.462 39.990 2.352 0.134 -0.168 C06 RNJ 12 RNJ C07 C10 C 0 1 N N N 20.199 -8.686 40.794 3.834 0.501 -0.265 C07 RNJ 13 RNJ C08 C11 C 0 1 N N N 19.795 -8.938 42.262 4.680 -0.773 -0.196 C08 RNJ 14 RNJ N09 N3 N 0 1 N N N 19.777 -10.109 42.600 6.103 -0.421 -0.289 N09 RNJ 15 RNJ C10 C12 C 0 1 N N N 20.772 -10.282 43.643 6.531 0.354 0.883 C10 RNJ 16 RNJ N15 N4 N 0 1 Y N N 19.035 -9.891 36.267 -1.310 1.746 -0.142 N15 RNJ 17 RNJ C18 C13 C 0 1 Y N N 21.077 -12.630 34.854 -4.146 -0.484 0.168 C18 RNJ 18 RNJ C19 C14 C 0 1 Y N N 20.018 -12.802 33.898 -4.989 0.575 0.130 C19 RNJ 19 RNJ C20 C15 C 0 1 N N N 20.061 -13.860 32.807 -6.491 0.407 0.240 C20 RNJ 20 RNJ C21 C16 C 0 1 N N S 21.490 -14.246 32.457 -6.881 -0.930 -0.391 C21 RNJ 21 RNJ C22 C17 C 0 1 N N N 21.423 -15.569 31.720 -8.323 -1.262 -0.002 C22 RNJ 22 RNJ C23 C18 C 0 1 N N N 22.427 -14.462 33.641 -5.984 -2.045 0.061 C23 RNJ 23 RNJ C24 C19 C 0 1 N N N 22.333 -13.501 34.825 -4.691 -1.863 0.315 C24 RNJ 24 RNJ S25 S2 S 0 1 Y N N 18.812 -11.668 34.189 -4.110 2.078 -0.033 S25 RNJ 25 RNJ H1 H1 H 0 1 N N N 20.913 -12.430 43.807 8.297 1.387 1.561 H1 RNJ 26 RNJ H2 H2 H 0 1 N N N 21.375 -11.536 45.294 8.031 1.463 -0.198 H2 RNJ 27 RNJ H3 H3 H 0 1 N N N 19.119 -10.944 45.691 9.903 -0.060 0.310 H3 RNJ 28 RNJ H4 H4 H 0 1 N N N 19.271 -12.722 45.487 8.857 -1.010 1.393 H4 RNJ 29 RNJ H5 H5 H 0 1 N N N 17.336 -11.715 44.387 8.448 -0.604 -1.606 H5 RNJ 30 RNJ H6 H6 H 0 1 N N N 18.447 -12.623 43.306 9.003 -2.100 -0.817 H6 RNJ 31 RNJ H7 H7 H 0 1 N N N 17.965 -9.631 43.497 6.570 -2.190 -1.320 H7 RNJ 32 RNJ H8 H8 H 0 1 N N N 17.862 -10.712 42.066 6.871 -2.238 0.433 H8 RNJ 33 RNJ H9 H9 H 0 1 N N N 23.069 -11.022 38.063 -2.551 -2.741 0.050 H9 RNJ 34 RNJ H10 H10 H 0 1 N N N 22.637 -12.491 37.498 -0.927 -2.842 0.469 H10 RNJ 35 RNJ H11 H11 H 0 1 N N N 18.377 -7.626 40.447 2.164 -0.375 0.777 H11 RNJ 36 RNJ H12 H12 H 0 1 N N N 18.321 -9.377 40.049 2.085 -0.524 -0.995 H12 RNJ 37 RNJ H13 H13 H 0 1 N N N 20.741 -9.559 40.401 4.022 1.010 -1.211 H13 RNJ 38 RNJ H14 H14 H 0 1 N N N 20.842 -7.796 40.731 4.101 1.159 0.561 H14 RNJ 39 RNJ H15 H15 H 0 1 N N N 20.510 -8.408 42.908 4.492 -1.282 0.750 H15 RNJ 40 RNJ H16 H16 H 0 1 N N N 18.787 -8.524 42.414 4.413 -1.431 -1.022 H16 RNJ 41 RNJ H18 H18 H 0 1 N N N 21.765 -10.261 43.170 6.473 -0.272 1.773 H18 RNJ 42 RNJ H19 H19 H 0 1 N N N 20.680 -9.437 44.341 5.880 1.219 1.004 H19 RNJ 43 RNJ H20 H20 H 0 1 N N N 19.567 -13.465 31.907 -6.785 0.415 1.290 H20 RNJ 44 RNJ H21 H21 H 0 1 N N N 19.525 -14.755 33.156 -6.990 1.221 -0.286 H21 RNJ 45 RNJ H22 H22 H 0 1 N N N 21.919 -13.482 31.792 -6.820 -0.842 -1.476 H22 RNJ 46 RNJ H23 H23 H 0 1 N N N 22.439 -15.888 31.446 -8.987 -0.477 -0.363 H23 RNJ 47 RNJ H24 H24 H 0 1 N N N 20.963 -16.328 32.370 -8.609 -2.215 -0.448 H24 RNJ 48 RNJ H25 H25 H 0 1 N N N 20.818 -15.451 30.809 -8.400 -1.332 1.084 H25 RNJ 49 RNJ H26 H26 H 0 1 N N N 23.139 -15.274 33.642 -6.405 -3.030 0.193 H26 RNJ 50 RNJ H27 H27 H 0 1 N N N 23.098 -13.441 35.585 -4.057 -2.688 0.605 H27 RNJ 51 # # 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 RNJ C22 C21 SING N N 1 RNJ C21 C20 SING N N 2 RNJ C21 C23 SING N N 3 RNJ C20 C19 SING N N 4 RNJ C23 C24 DOUB N N 5 RNJ C19 S25 SING Y N 6 RNJ C19 C18 DOUB Y N 7 RNJ S25 C16 SING Y N 8 RNJ C24 C18 SING N N 9 RNJ C18 C17 SING Y N 10 RNJ C16 C17 DOUB Y N 11 RNJ C16 N15 SING Y N 12 RNJ C17 C02 SING Y N 13 RNJ N15 C04 DOUB Y N 14 RNJ C02 N01 SING N N 15 RNJ C02 N03 DOUB Y N 16 RNJ C04 N03 SING Y N 17 RNJ C04 S05 SING N N 18 RNJ S05 C06 SING N N 19 RNJ C06 C07 SING N N 20 RNJ C07 C08 SING N N 21 RNJ C08 N09 SING N N 22 RNJ N09 C14 SING N N 23 RNJ N09 C10 SING N N 24 RNJ C14 C13 SING N N 25 RNJ C10 C11 SING N N 26 RNJ C13 C12 SING N N 27 RNJ C11 C12 SING N N 28 RNJ C11 H1 SING N N 29 RNJ C11 H2 SING N N 30 RNJ C12 H3 SING N N 31 RNJ C12 H4 SING N N 32 RNJ C13 H5 SING N N 33 RNJ C13 H6 SING N N 34 RNJ C14 H7 SING N N 35 RNJ C14 H8 SING N N 36 RNJ N01 H9 SING N N 37 RNJ N01 H10 SING N N 38 RNJ C06 H11 SING N N 39 RNJ C06 H12 SING N N 40 RNJ C07 H13 SING N N 41 RNJ C07 H14 SING N N 42 RNJ C08 H15 SING N N 43 RNJ C08 H16 SING N N 44 RNJ C10 H18 SING N N 45 RNJ C10 H19 SING N N 46 RNJ C20 H20 SING N N 47 RNJ C20 H21 SING N N 48 RNJ C21 H22 SING N N 49 RNJ C22 H23 SING N N 50 RNJ C22 H24 SING N N 51 RNJ C22 H25 SING N N 52 RNJ C23 H26 SING N N 53 RNJ C24 H27 SING N N 54 # # 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 RNJ SMILES ACDLabs 12.01 "C4CCCN(CCCSc1nc(c2c(n1)sc3c2C=CC(C3)C)N)C4" RNJ InChI InChI 1.03 "InChI=1S/C19H26N4S2/c1-13-6-7-14-15(12-13)25-18-16(14)17(20)21-19(22-18)24-11-5-10-23-8-3-2-4-9-23/h6-7,13H,2-5,8-12H2,1H3,(H2,20,21,22)/t13-/m1/s1" RNJ InChIKey InChI 1.03 NTILTIMGUJTVAB-CYBMUJFWSA-N RNJ SMILES_CANONICAL CACTVS 3.385 "C[C@H]1Cc2sc3nc(SCCCN4CCCCC4)nc(N)c3c2C=C1" RNJ SMILES CACTVS 3.385 "C[CH]1Cc2sc3nc(SCCCN4CCCCC4)nc(N)c3c2C=C1" RNJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1Cc2c(c3c(nc(nc3s2)SCCCN4CCCCC4)N)C=C1" RNJ SMILES "OpenEye OEToolkits" 2.0.7 "CC1Cc2c(c3c(nc(nc3s2)SCCCN4CCCCC4)N)C=C1" # # 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 RNJ "SYSTEMATIC NAME" ACDLabs 12.01 "(7S)-7-methyl-2-{[3-(piperidin-1-yl)propyl]sulfanyl}-7,8-dihydro[1]benzothieno[2,3-d]pyrimidin-4-amine" RNJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(7~{S})-7-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-7,8-dihydro-[1]benzothiolo[2,3-d]pyrimidin-4-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 RNJ "Create component" 2020-02-17 RCSB RNJ "Initial release" 2020-06-03 RCSB ##