data_RMV # _chem_comp.id RMV _chem_comp.name "2-[(4-amino-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 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 379.543 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RMV _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 6VV0 _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 RMV C12 C1 C 0 1 N N N 18.202 -13.120 42.597 -7.685 0.367 1.124 C12 RMV 1 RMV C13 C2 C 0 1 N N N 17.750 -12.648 43.988 -9.033 1.002 0.775 C13 RMV 2 RMV C18 C3 C 0 1 Y N N 19.570 -11.198 35.657 3.910 0.997 -0.120 C18 RMV 3 RMV C20 C4 C 0 1 Y N N 20.818 -11.733 35.965 3.987 -0.374 0.095 C20 RMV 4 RMV C21 C5 C 0 1 Y N N 21.304 -12.870 35.093 5.370 -0.858 0.167 C21 RMV 5 RMV C22 C6 C 0 1 Y N N 20.303 -13.137 34.103 6.280 0.093 0.015 C22 RMV 6 RMV C23 C7 C 0 1 N N N 20.749 -14.278 33.196 7.686 -0.493 0.102 C23 RMV 7 RMV C10 C8 C 0 1 N N N 19.926 -11.873 41.599 -5.835 -0.888 0.195 C10 RMV 8 RMV C14 C9 C 0 1 N N N 17.863 -12.152 40.374 -8.111 -1.608 -0.211 C14 RMV 9 RMV C15 C10 C 0 1 N N N 18.653 -13.037 39.404 -7.927 -2.143 -1.632 C15 RMV 10 RMV C24 C11 C 0 1 N N N 22.260 -14.353 33.479 7.496 -2.008 -0.105 C24 RMV 11 RMV C25 C12 C 0 1 N N N 22.462 -13.822 34.889 6.050 -2.211 0.377 C25 RMV 12 RMV N01 N1 N 0 1 N N N 22.841 -11.691 37.414 2.789 -2.466 0.428 N01 RMV 13 RMV C02 C13 C 0 1 Y N N 21.536 -11.183 37.048 2.774 -1.100 0.212 C02 RMV 14 RMV N03 N2 N 0 1 Y N N 21.007 -10.189 37.725 1.626 -0.447 0.112 N03 RMV 15 RMV C04 C14 C 0 1 Y N N 19.809 -9.699 37.405 1.599 0.864 -0.094 C04 RMV 16 RMV S05 S1 S 0 1 N N N 19.183 -8.328 38.415 0.041 1.677 -0.219 S05 RMV 17 RMV C06 C15 C 0 1 N N N 20.486 -7.830 39.607 -1.069 0.265 0.005 C06 RMV 18 RMV C07 C16 C 0 1 N N N 20.118 -8.075 41.087 -2.499 0.734 -0.066 C07 RMV 19 RMV N08 N3 N 0 1 N N N 19.997 -9.392 41.698 -3.506 -0.151 0.074 N08 RMV 20 RMV C09 C17 C 0 1 N N N 20.245 -10.569 40.891 -4.897 0.305 0.005 C09 RMV 21 RMV N11 N4 N 0 1 N N N 18.489 -12.010 41.693 -7.225 -0.455 -0.003 N11 RMV 22 RMV O16 O1 O 0 1 N N N 19.928 -7.148 41.785 -2.744 1.908 -0.250 O16 RMV 23 RMV N17 N5 N 0 1 Y N N 19.088 -10.181 36.392 2.704 1.578 -0.209 N17 RMV 24 RMV S19 S2 S 0 1 Y N N 19.013 -12.058 34.347 5.527 1.668 -0.236 S19 RMV 25 RMV H1 H1 H 0 1 N N N 17.403 -13.735 42.157 -6.955 1.151 1.324 H1 RMV 26 RMV H2 H2 H 0 1 N N N 19.112 -13.727 42.710 -7.798 -0.260 2.009 H2 RMV 27 RMV H3 H3 H 0 1 N N N 17.548 -13.522 44.625 -8.921 1.629 -0.109 H3 RMV 28 RMV H4 H4 H 0 1 N N N 18.544 -12.038 44.444 -9.763 0.218 0.575 H4 RMV 29 RMV H5 H5 H 0 1 N N N 16.834 -12.046 43.891 -9.375 1.612 1.612 H5 RMV 30 RMV H6 H6 H 0 1 N N N 20.553 -14.046 32.139 8.325 -0.080 -0.678 H6 RMV 31 RMV H7 H7 H 0 1 N N N 20.247 -15.219 33.464 8.111 -0.295 1.086 H7 RMV 32 RMV H8 H8 H 0 1 N N N 20.342 -12.716 41.027 -5.589 -1.663 -0.532 H8 RMV 33 RMV H9 H9 H 0 1 N N N 20.364 -11.863 42.608 -5.718 -1.286 1.203 H9 RMV 34 RMV H10 H10 H 0 1 N N N 17.764 -11.151 39.928 -9.147 -1.300 -0.071 H10 RMV 35 RMV H11 H11 H 0 1 N N N 16.864 -12.593 40.510 -7.864 -2.390 0.507 H11 RMV 36 RMV H12 H12 H 0 1 N N N 18.121 -13.094 38.443 -8.202 -1.371 -2.350 H12 RMV 37 RMV H13 H13 H 0 1 N N N 19.652 -12.606 39.245 -6.884 -2.424 -1.782 H13 RMV 38 RMV H14 H14 H 0 1 N N N 18.753 -14.047 39.828 -8.562 -3.017 -1.777 H14 RMV 39 RMV H15 H15 H 0 1 N N N 22.608 -15.394 33.412 7.589 -2.273 -1.159 H15 RMV 40 RMV H16 H16 H 0 1 N N N 22.813 -13.734 32.757 8.200 -2.577 0.502 H16 RMV 41 RMV H17 H17 H 0 1 N N N 22.429 -14.640 35.623 6.037 -2.473 1.435 H17 RMV 42 RMV H18 H18 H 0 1 N N N 23.423 -13.293 34.973 5.558 -2.984 -0.212 H18 RMV 43 RMV H19 H19 H 0 1 N N N 23.193 -11.176 38.196 3.635 -2.936 0.500 H19 RMV 44 RMV H20 H20 H 0 1 N N N 22.766 -12.658 37.659 1.955 -2.954 0.507 H20 RMV 45 RMV H21 H21 H 0 1 N N N 21.398 -8.401 39.379 -0.887 -0.468 -0.781 H21 RMV 46 RMV H22 H22 H 0 1 N N N 20.683 -6.756 39.474 -0.884 -0.192 0.977 H22 RMV 47 RMV H23 H23 H 0 1 N N N 19.746 -9.482 42.662 -3.311 -1.089 0.221 H23 RMV 48 RMV H24 H24 H 0 1 N N N 21.308 -10.578 40.608 -5.082 0.762 -0.967 H24 RMV 49 RMV H25 H25 H 0 1 N N N 19.625 -10.505 39.985 -5.078 1.038 0.791 H25 RMV 50 # # 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 RMV C23 C24 SING N N 1 RMV C23 C22 SING N N 2 RMV C24 C25 SING N N 3 RMV C22 S19 SING Y N 4 RMV C22 C21 DOUB Y N 5 RMV S19 C18 SING Y N 6 RMV C25 C21 SING N N 7 RMV C21 C20 SING Y N 8 RMV C18 C20 DOUB Y N 9 RMV C18 N17 SING Y N 10 RMV C20 C02 SING Y N 11 RMV N17 C04 DOUB Y N 12 RMV C02 N01 SING N N 13 RMV C02 N03 DOUB Y N 14 RMV C04 N03 SING Y N 15 RMV C04 S05 SING N N 16 RMV S05 C06 SING N N 17 RMV C15 C14 SING N N 18 RMV C06 C07 SING N N 19 RMV C14 N11 SING N N 20 RMV C09 C10 SING N N 21 RMV C09 N08 SING N N 22 RMV C07 N08 SING N N 23 RMV C07 O16 DOUB N N 24 RMV C10 N11 SING N N 25 RMV N11 C12 SING N N 26 RMV C12 C13 SING N N 27 RMV C12 H1 SING N N 28 RMV C12 H2 SING N N 29 RMV C13 H3 SING N N 30 RMV C13 H4 SING N N 31 RMV C13 H5 SING N N 32 RMV C23 H6 SING N N 33 RMV C23 H7 SING N N 34 RMV C10 H8 SING N N 35 RMV C10 H9 SING N N 36 RMV C14 H10 SING N N 37 RMV C14 H11 SING N N 38 RMV C15 H12 SING N N 39 RMV C15 H13 SING N N 40 RMV C15 H14 SING N N 41 RMV C24 H15 SING N N 42 RMV C24 H16 SING N N 43 RMV C25 H17 SING N N 44 RMV C25 H18 SING N N 45 RMV N01 H19 SING N N 46 RMV N01 H20 SING N N 47 RMV C06 H21 SING N N 48 RMV C06 H22 SING N N 49 RMV N08 H23 SING N N 50 RMV C09 H24 SING N N 51 RMV C09 H25 SING N N 52 # # 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 RMV SMILES ACDLabs 12.01 "C(C)N(CCNC(CSc1nc(c2c(n1)sc3c2CCC3)N)=O)CC" RMV InChI InChI 1.03 "InChI=1S/C17H25N5OS2/c1-3-22(4-2)9-8-19-13(23)10-24-17-20-15(18)14-11-6-5-7-12(11)25-16(14)21-17/h3-10H2,1-2H3,(H,19,23)(H2,18,20,21)" RMV InChIKey InChI 1.03 IBVCPFKCFDMQIP-UHFFFAOYSA-N RMV SMILES_CANONICAL CACTVS 3.385 "CCN(CC)CCNC(=O)CSc1nc(N)c2c3CCCc3sc2n1" RMV SMILES CACTVS 3.385 "CCN(CC)CCNC(=O)CSc1nc(N)c2c3CCCc3sc2n1" RMV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN(CC)CCNC(=O)CSc1nc(c2c3c(sc2n1)CCC3)N" RMV SMILES "OpenEye OEToolkits" 2.0.7 "CCN(CC)CCNC(=O)CSc1nc(c2c3c(sc2n1)CCC3)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 RMV "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-(diethylamino)ethyl]acetamide" RMV "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-(diethylamino)ethyl]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 RMV "Create component" 2020-02-17 RCSB RMV "Initial release" 2020-06-03 RCSB ##