data_RMJ # _chem_comp.id RMJ _chem_comp.name "2-[(4-amino-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(piperidin-1-yl)ethyl]acetamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H25 N5 O 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 391.554 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RMJ _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 6VV1 _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 RMJ C10 C1 C 0 1 N N N 19.511 -11.165 41.826 5.461 0.963 -0.190 C10 RMJ 1 RMJ C12 C2 C 0 1 N N N 17.328 -11.460 41.362 7.769 1.640 -0.457 C12 RMJ 2 RMJ C13 C3 C 0 1 N N N 17.051 -11.360 39.854 9.193 1.119 -0.668 C13 RMJ 3 RMJ N01 N1 N 0 1 N N N 22.734 -11.411 37.765 -3.165 2.512 0.157 N01 RMJ 4 RMJ C02 C4 C 0 1 Y N N 21.458 -10.893 37.314 -3.145 1.132 0.073 C02 RMJ 5 RMJ N03 N2 N 0 1 Y N N 20.883 -9.852 37.907 -1.996 0.478 0.001 N03 RMJ 6 RMJ C04 C5 C 0 1 Y N N 19.711 -9.359 37.490 -1.965 -0.847 -0.079 C04 RMJ 7 RMJ S05 S1 S 0 1 N N N 18.963 -7.929 38.306 -0.404 -1.660 -0.174 S05 RMJ 8 RMJ C06 C6 C 0 1 N N N 18.653 -8.284 40.076 0.700 -0.228 -0.121 C06 RMJ 9 RMJ C07 C7 C 0 1 N N N 19.873 -8.028 40.987 2.132 -0.694 -0.191 C07 RMJ 10 RMJ N08 N3 N 0 1 N N N 20.099 -8.819 42.194 3.135 0.205 -0.167 N08 RMJ 11 RMJ C09 C8 C 0 1 N N N 19.196 -9.887 42.608 4.527 -0.249 -0.235 C09 RMJ 12 RMJ N11 N4 N 0 1 N N N 18.609 -11.985 41.788 6.856 0.508 -0.259 N11 RMJ 13 RMJ C14 C9 C 0 1 N N N 17.988 -12.100 39.049 9.619 0.303 0.555 C14 RMJ 14 RMJ C15 C10 C 0 1 N N N 18.455 -13.320 39.668 8.624 -0.842 0.768 C15 RMJ 15 RMJ C16 C11 C 0 1 N N N 19.055 -13.152 41.070 7.217 -0.263 0.938 C16 RMJ 16 RMJ O17 O1 O 0 1 N N N 20.639 -7.169 40.711 2.380 -1.879 -0.269 O17 RMJ 17 RMJ N18 N5 N 0 1 Y N N 19.051 -9.879 36.467 -3.066 -1.574 -0.090 N18 RMJ 18 RMJ C19 C12 C 0 1 Y N N 19.557 -10.928 35.813 -4.274 -0.994 -0.020 C19 RMJ 19 RMJ S20 S2 S 0 1 Y N N 19.011 -11.817 34.527 -5.887 -1.682 -0.006 S20 RMJ 20 RMJ C21 C13 C 0 1 Y N N 20.772 -11.469 36.214 -4.356 0.391 0.071 C21 RMJ 21 RMJ C22 C14 C 0 1 Y N N 21.245 -12.643 35.399 -5.739 0.872 0.138 C22 RMJ 22 RMJ C23 C15 C 0 1 Y N N 20.286 -12.938 34.363 -6.645 -0.094 0.122 C23 RMJ 23 RMJ C24 C16 C 0 1 N N N 20.787 -14.114 33.555 -8.052 0.489 0.209 C24 RMJ 24 RMJ C25 C17 C 0 1 N N N 22.283 -14.100 33.836 -7.885 1.978 -0.153 C25 RMJ 25 RMJ C26 C18 C 0 1 N N N 22.412 -13.621 35.287 -6.423 2.235 0.244 C26 RMJ 26 RMJ H1 H1 H 0 1 N N N 20.386 -11.642 42.292 5.249 1.616 -1.037 H1 RMJ 27 RMJ H2 H2 H 0 1 N N N 19.756 -10.880 40.792 5.302 1.510 0.739 H2 RMJ 28 RMJ H3 H3 H 0 1 N N N 17.236 -10.446 41.779 7.746 2.284 0.423 H3 RMJ 29 RMJ H4 H4 H 0 1 N N N 16.550 -12.106 41.795 7.458 2.210 -1.332 H4 RMJ 30 RMJ H5 H5 H 0 1 N N N 17.099 -10.301 39.560 9.220 0.486 -1.555 H5 RMJ 31 RMJ H6 H6 H 0 1 N N N 16.041 -11.749 39.659 9.873 1.960 -0.800 H6 RMJ 32 RMJ H7 H7 H 0 1 N N N 23.058 -10.871 38.542 -2.333 3.010 0.163 H7 RMJ 33 RMJ H8 H8 H 0 1 N N N 22.626 -12.365 38.044 -4.012 2.982 0.210 H8 RMJ 34 RMJ H9 H9 H 0 1 N N N 17.825 -7.645 40.418 0.489 0.426 -0.968 H9 RMJ 35 RMJ H10 H10 H 0 1 N N N 18.364 -9.341 40.172 0.542 0.319 0.808 H10 RMJ 36 RMJ H11 H11 H 0 1 N N N 20.902 -8.621 42.757 2.937 1.152 -0.105 H11 RMJ 37 RMJ H12 H12 H 0 1 N N N 18.157 -9.584 42.410 4.686 -0.795 -1.165 H12 RMJ 38 RMJ H13 H13 H 0 1 N N N 19.324 -10.077 43.684 4.738 -0.902 0.612 H13 RMJ 39 RMJ H15 H15 H 0 1 N N N 18.858 -11.457 38.851 10.615 -0.107 0.390 H15 RMJ 40 RMJ H16 H16 H 0 1 N N N 17.499 -12.359 38.098 9.629 0.945 1.436 H16 RMJ 41 RMJ H17 H17 H 0 1 N N N 17.603 -14.012 39.743 8.642 -1.505 -0.097 H17 RMJ 42 RMJ H18 H18 H 0 1 N N N 19.227 -13.758 39.018 8.898 -1.401 1.662 H18 RMJ 43 RMJ H19 H19 H 0 1 N N N 18.790 -14.040 41.663 7.196 0.389 1.810 H19 RMJ 44 RMJ H20 H20 H 0 1 N N N 20.149 -13.093 40.968 6.504 -1.076 1.075 H20 RMJ 45 RMJ H21 H21 H 0 1 N N N 20.583 -13.974 32.483 -8.720 -0.001 -0.500 H21 RMJ 46 RMJ H22 H22 H 0 1 N N N 20.328 -15.054 33.896 -8.434 0.386 1.224 H22 RMJ 47 RMJ H23 H23 H 0 1 N N N 22.707 -15.109 33.723 -8.022 2.139 -1.222 H23 RMJ 48 RMJ H24 H24 H 0 1 N N N 22.798 -13.408 33.154 -8.570 2.600 0.424 H24 RMJ 49 RMJ H25 H25 H 0 1 N N N 22.304 -14.456 35.995 -6.367 2.599 1.270 H25 RMJ 50 RMJ H26 H26 H 0 1 N N N 23.375 -13.117 35.458 -5.965 2.951 -0.439 H26 RMJ 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 RMJ C24 C25 SING N N 1 RMJ C24 C23 SING N N 2 RMJ C25 C26 SING N N 3 RMJ C23 S20 SING Y N 4 RMJ C23 C22 DOUB Y N 5 RMJ S20 C19 SING Y N 6 RMJ C26 C22 SING N N 7 RMJ C22 C21 SING Y N 8 RMJ C19 C21 DOUB Y N 9 RMJ C19 N18 SING Y N 10 RMJ C21 C02 SING Y N 11 RMJ N18 C04 DOUB Y N 12 RMJ C02 N01 SING N N 13 RMJ C02 N03 DOUB Y N 14 RMJ C04 N03 SING Y N 15 RMJ C04 S05 SING N N 16 RMJ S05 C06 SING N N 17 RMJ C14 C15 SING N N 18 RMJ C14 C13 SING N N 19 RMJ C15 C16 SING N N 20 RMJ C13 C12 SING N N 21 RMJ C06 C07 SING N N 22 RMJ O17 C07 DOUB N N 23 RMJ C07 N08 SING N N 24 RMJ C16 N11 SING N N 25 RMJ C12 N11 SING N N 26 RMJ N11 C10 SING N N 27 RMJ C10 C09 SING N N 28 RMJ N08 C09 SING N N 29 RMJ C10 H1 SING N N 30 RMJ C10 H2 SING N N 31 RMJ C12 H3 SING N N 32 RMJ C12 H4 SING N N 33 RMJ C13 H5 SING N N 34 RMJ C13 H6 SING N N 35 RMJ N01 H7 SING N N 36 RMJ N01 H8 SING N N 37 RMJ C06 H9 SING N N 38 RMJ C06 H10 SING N N 39 RMJ N08 H11 SING N N 40 RMJ C09 H12 SING N N 41 RMJ C09 H13 SING N N 42 RMJ C14 H15 SING N N 43 RMJ C14 H16 SING N N 44 RMJ C15 H17 SING N N 45 RMJ C15 H18 SING N N 46 RMJ C16 H19 SING N N 47 RMJ C16 H20 SING N N 48 RMJ C24 H21 SING N N 49 RMJ C24 H22 SING N N 50 RMJ C25 H23 SING N N 51 RMJ C25 H24 SING N N 52 RMJ C26 H25 SING N N 53 RMJ C26 H26 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 RMJ SMILES ACDLabs 12.01 "C(CNC(CSc1nc(N)c2c(n1)sc3c2CCC3)=O)N4CCCCC4" RMJ InChI InChI 1.03 "InChI=1S/C18H25N5OS2/c19-16-15-12-5-4-6-13(12)26-17(15)22-18(21-16)25-11-14(24)20-7-10-23-8-2-1-3-9-23/h1-11H2,(H,20,24)(H2,19,21,22)" RMJ InChIKey InChI 1.03 WRJMGHAVQTXKPD-UHFFFAOYSA-N RMJ SMILES_CANONICAL CACTVS 3.385 "Nc1nc(SCC(=O)NCCN2CCCCC2)nc3sc4CCCc4c13" RMJ SMILES CACTVS 3.385 "Nc1nc(SCC(=O)NCCN2CCCCC2)nc3sc4CCCc4c13" RMJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CCN(CC1)CCNC(=O)CSc2nc(c3c4c(sc3n2)CCC4)N" RMJ SMILES "OpenEye OEToolkits" 2.0.7 "C1CCN(CC1)CCNC(=O)CSc2nc(c3c4c(sc3n2)CCC4)N" # # 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 RMJ "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(4-amino-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(piperidin-1-yl)ethyl]acetamide" RMJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(12-azanyl-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9,11-tetraen-10-yl)sulfanyl]-~{N}-(2-piperidin-1-ylethyl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RMJ "Create component" 2020-02-17 RCSB RMJ "Initial release" 2020-06-03 RCSB ##