data_9D6 # _chem_comp.id 9D6 _chem_comp.name "N-[(4-{[cyclohexyl(ethyl)amino]methyl}phenyl)methyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H28 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-16 _chem_comp.pdbx_modified_date 2019-03-01 _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 424.559 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9D6 _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 5ZHK _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 9D6 CAN C1 C 0 1 N N N 0.832 -20.919 -16.198 -6.711 1.213 0.673 CAN 9D6 1 9D6 CAK C2 C 0 1 N N N -0.572 -21.551 -16.003 -7.052 2.491 -0.096 CAK 9D6 2 9D6 CAJ C3 C 0 1 N N N -0.878 -22.661 -17.039 -7.747 2.125 -1.409 CAJ 9D6 3 9D6 CAL C4 C 0 1 N N N 0.134 -23.830 -16.929 -6.814 1.256 -2.254 CAL 9D6 4 9D6 CAO C5 C 0 1 N N N 1.420 -23.422 -16.155 -6.472 -0.022 -1.486 CAO 9D6 5 9D6 CBC C6 C 0 1 N N N 1.912 -21.988 -16.538 -5.778 0.343 -0.172 CBC 9D6 6 9D6 NBD N1 N 0 1 N N N 3.348 -21.707 -16.179 -5.450 -0.884 0.566 NBD 9D6 7 9D6 CAM C7 C 0 1 N N N 4.290 -22.323 -17.169 -6.641 -1.724 0.748 CAM 9D6 8 9D6 CAA C8 C 0 1 N N N 3.916 -22.315 -18.675 -6.367 -2.771 1.828 CAA 9D6 9 9D6 CAQ C9 C 0 1 N N N 3.801 -20.294 -16.077 -4.377 -1.630 -0.104 CAQ 9D6 10 9D6 CAX C10 C 0 1 Y N N 3.918 -19.637 -14.842 -3.056 -0.951 0.151 CAX 9D6 11 9D6 CAG C11 C 0 1 Y N N 2.827 -18.904 -14.355 -2.349 -1.227 1.306 CAG 9D6 12 9D6 CAE C12 C 0 1 Y N N 2.933 -18.117 -13.202 -1.138 -0.603 1.541 CAE 9D6 13 9D6 CAF C13 C 0 1 Y N N 5.170 -19.451 -14.239 -2.550 -0.055 -0.772 CAF 9D6 14 9D6 CAD C14 C 0 1 Y N N 5.288 -18.654 -13.084 -1.339 0.568 -0.538 CAD 9D6 15 9D6 CAW C15 C 0 1 Y N N 4.163 -17.997 -12.552 -0.634 0.296 0.620 CAW 9D6 16 9D6 CAP C16 C 0 1 N N N 4.258 -17.157 -11.435 0.687 0.976 0.876 CAP 9D6 17 9D6 NAS N2 N 0 1 N N N 4.102 -17.863 -10.142 1.770 0.167 0.312 NAS 9D6 18 9D6 CAV C17 C 0 1 N N N 4.940 -17.642 -9.114 3.048 0.582 0.422 CAV 9D6 19 9D6 OAB O1 O 0 1 N N N 5.905 -16.883 -9.257 3.301 1.628 0.989 OAB 9D6 20 9D6 CAY C18 C 0 1 Y N N 4.819 -18.336 -7.945 4.135 -0.230 -0.144 CAY 9D6 21 9D6 CBB C19 C 0 1 Y N N 3.934 -19.305 -7.518 5.541 0.155 -0.064 CBB 9D6 22 9D6 CAZ C20 C 0 1 N N N 2.812 -19.861 -8.058 6.156 1.299 0.523 CAZ 9D6 23 9D6 OAC O2 O 0 1 N N N 2.370 -19.584 -9.174 5.484 2.155 1.072 OAC 9D6 24 9D6 NAT N3 N 0 1 N N N 2.094 -20.838 -7.372 7.498 1.416 0.458 NAT 9D6 25 9D6 CAH C21 C 0 1 N N N 2.405 -21.222 -6.154 8.239 0.459 -0.155 CAH 9D6 26 9D6 NAR N4 N 0 1 N N N 3.541 -20.668 -5.589 7.694 -0.591 -0.696 NAR 9D6 27 9D6 CBA C22 C 0 1 Y N N 4.257 -19.757 -6.262 6.358 -0.786 -0.675 CBA 9D6 28 9D6 SAU S1 S 0 1 Y N N 5.564 -19.048 -5.734 5.377 -2.095 -1.319 SAU 9D6 29 9D6 CAI C23 C 0 1 Y N N 5.769 -18.074 -7.040 3.926 -1.393 -0.775 CAI 9D6 30 9D6 H1 H1 H 0 1 N N N 1.122 -20.405 -15.270 -6.216 1.473 1.609 H1 9D6 31 9D6 H2 H2 H 0 1 N N N 0.782 -20.191 -17.021 -7.626 0.662 0.887 H2 9D6 32 9D6 H3 H3 H 0 1 N N N -1.330 -20.760 -16.100 -7.717 3.110 0.507 H3 9D6 33 9D6 H4 H4 H 0 1 N N N -0.624 -21.987 -14.994 -6.137 3.042 -0.310 H4 9D6 34 9D6 H5 H5 H 0 1 N N N -0.821 -22.232 -18.050 -8.663 1.574 -1.195 H5 9D6 35 9D6 H6 H6 H 0 1 N N N -1.892 -23.047 -16.861 -7.990 3.036 -1.957 H6 9D6 36 9D6 H7 H7 H 0 1 N N N -0.347 -24.667 -16.401 -7.309 0.995 -3.190 H7 9D6 37 9D6 H8 H8 H 0 1 N N N 0.417 -24.150 -17.943 -5.898 1.807 -2.469 H8 9D6 38 9D6 H9 H9 H 0 1 N N N 1.207 -23.447 -15.076 -7.388 -0.573 -1.271 H9 9D6 39 9D6 H10 H10 H 0 1 N N N 2.217 -24.144 -16.388 -5.808 -0.642 -2.088 H10 9D6 40 9D6 H11 H11 H 0 1 N N N 1.915 -22.006 -17.638 -4.862 0.894 -0.386 H11 9D6 41 9D6 H13 H13 H 0 1 N N N 4.422 -23.375 -16.876 -7.482 -1.100 1.051 H13 9D6 42 9D6 H14 H14 H 0 1 N N N 5.249 -21.793 -17.073 -6.880 -2.224 -0.191 H14 9D6 43 9D6 H15 H15 H 0 1 N N N 4.713 -22.804 -19.254 -7.236 -3.422 1.933 H15 9D6 44 9D6 H16 H16 H 0 1 N N N 2.971 -22.859 -18.821 -5.499 -3.367 1.545 H16 9D6 45 9D6 H17 H17 H 0 1 N N N 3.798 -21.276 -19.018 -6.171 -2.272 2.777 H17 9D6 46 9D6 H18 H18 H 0 1 N N N 4.797 -20.256 -16.541 -4.343 -2.648 0.286 H18 9D6 47 9D6 H19 H19 H 0 1 N N N 3.095 -19.700 -16.676 -4.569 -1.659 -1.177 H19 9D6 48 9D6 H20 H20 H 0 1 N N N 1.884 -18.947 -14.880 -2.743 -1.929 2.026 H20 9D6 49 9D6 H21 H21 H 0 1 N N N 2.065 -17.604 -12.816 -0.585 -0.818 2.444 H21 9D6 50 9D6 H22 H22 H 0 1 N N N 6.046 -19.920 -14.661 -3.100 0.157 -1.677 H22 9D6 51 9D6 H23 H23 H 0 1 N N N 6.249 -18.546 -12.603 -0.943 1.268 -1.259 H23 9D6 52 9D6 H24 H24 H 0 1 N N N 5.245 -16.672 -11.449 0.685 1.960 0.406 H24 9D6 53 9D6 H25 H25 H 0 1 N N N 3.472 -16.391 -11.509 0.836 1.087 1.950 H25 9D6 54 9D6 H26 H26 H 0 1 N N N 3.356 -18.519 -10.031 1.568 -0.667 -0.140 H26 9D6 55 9D6 H27 H27 H 0 1 N N N 1.801 -21.938 -5.617 9.312 0.572 -0.196 H27 9D6 56 9D6 H29 H29 H 0 1 N N N 6.550 -17.336 -7.151 2.951 -1.832 -0.923 H29 9D6 57 9D6 H30 H30 H 0 1 N N N 1.311 -21.264 -7.824 7.935 2.188 0.851 H30 9D6 58 # # 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 9D6 CAA CAM SING N N 1 9D6 CAM NBD SING N N 2 9D6 CAJ CAL SING N N 3 9D6 CAJ CAK SING N N 4 9D6 CAL CAO SING N N 5 9D6 CBC CAN SING N N 6 9D6 CBC NBD SING N N 7 9D6 CBC CAO SING N N 8 9D6 CAN CAK SING N N 9 9D6 NBD CAQ SING N N 10 9D6 CAQ CAX SING N N 11 9D6 CAX CAG DOUB Y N 12 9D6 CAX CAF SING Y N 13 9D6 CAG CAE SING Y N 14 9D6 CAF CAD DOUB Y N 15 9D6 CAE CAW DOUB Y N 16 9D6 CAD CAW SING Y N 17 9D6 CAW CAP SING N N 18 9D6 CAP NAS SING N N 19 9D6 NAS CAV SING N N 20 9D6 OAB CAV DOUB N N 21 9D6 OAC CAZ DOUB N N 22 9D6 CAV CAY SING N N 23 9D6 CAZ CBB SING N N 24 9D6 CAZ NAT SING N N 25 9D6 CAY CBB SING Y N 26 9D6 CAY CAI DOUB Y N 27 9D6 CBB CBA DOUB Y N 28 9D6 NAT CAH SING N N 29 9D6 CAI SAU SING Y N 30 9D6 CBA SAU SING Y N 31 9D6 CBA NAR SING N N 32 9D6 CAH NAR DOUB N N 33 9D6 CAN H1 SING N N 34 9D6 CAN H2 SING N N 35 9D6 CAK H3 SING N N 36 9D6 CAK H4 SING N N 37 9D6 CAJ H5 SING N N 38 9D6 CAJ H6 SING N N 39 9D6 CAL H7 SING N N 40 9D6 CAL H8 SING N N 41 9D6 CAO H9 SING N N 42 9D6 CAO H10 SING N N 43 9D6 CBC H11 SING N N 44 9D6 CAM H13 SING N N 45 9D6 CAM H14 SING N N 46 9D6 CAA H15 SING N N 47 9D6 CAA H16 SING N N 48 9D6 CAA H17 SING N N 49 9D6 CAQ H18 SING N N 50 9D6 CAQ H19 SING N N 51 9D6 CAG H20 SING N N 52 9D6 CAE H21 SING N N 53 9D6 CAF H22 SING N N 54 9D6 CAD H23 SING N N 55 9D6 CAP H24 SING N N 56 9D6 CAP H25 SING N N 57 9D6 NAS H26 SING N N 58 9D6 CAH H27 SING N N 59 9D6 CAI H29 SING N N 60 9D6 NAT H30 SING N N 61 # # 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 9D6 SMILES ACDLabs 12.01 "C1CCCCC1N(Cc2ccc(cc2)CNC(c4c3c(N=CNC3=O)sc4)=O)CC" 9D6 InChI InChI 1.03 "InChI=1S/C23H28N4O2S/c1-2-27(18-6-4-3-5-7-18)13-17-10-8-16(9-11-17)12-24-21(28)19-14-30-23-20(19)22(29)25-15-26-23/h8-11,14-15,18H,2-7,12-13H2,1H3,(H,24,28)(H,25,26,29)" 9D6 InChIKey InChI 1.03 VDWQEXVBMIBDPI-UHFFFAOYSA-N 9D6 SMILES_CANONICAL CACTVS 3.385 "CCN(Cc1ccc(CNC(=O)c2csc3N=CNC(=O)c23)cc1)C4CCCCC4" 9D6 SMILES CACTVS 3.385 "CCN(Cc1ccc(CNC(=O)c2csc3N=CNC(=O)c23)cc1)C4CCCCC4" 9D6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN(Cc1ccc(cc1)CNC(=O)c2csc3c2C(=O)NC=N3)C4CCCCC4" 9D6 SMILES "OpenEye OEToolkits" 2.0.6 "CCN(Cc1ccc(cc1)CNC(=O)c2csc3c2C(=O)NC=N3)C4CCCCC4" # # 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 9D6 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(4-{[cyclohexyl(ethyl)amino]methyl}phenyl)methyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide" 9D6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[[4-[[cyclohexyl(ethyl)amino]methyl]phenyl]methyl]-4-oxidanylidene-3~{H}-thieno[2,3-d]pyrimidine-5-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9D6 "Create component" 2018-03-16 RCSB 9D6 "Initial release" 2019-03-06 RCSB ##