data_7KJ # _chem_comp.id 7KJ _chem_comp.name "(7~{R})-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-[(4-methoxynaphthalen-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H28 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-04 _chem_comp.pdbx_modified_date 2017-02-03 _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 500.612 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7KJ _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 5MAT _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 7KJ C01 C1 C 0 1 Y N N -4.155 5.749 18.598 -7.814 1.636 0.353 C01 7KJ 1 7KJ C02 C2 C 0 1 Y N N -2.936 6.628 18.926 -8.435 1.044 1.411 C02 7KJ 2 7KJ C03 C3 C 0 1 Y N N -2.795 8.021 18.273 -7.815 0.022 2.126 C03 7KJ 3 7KJ C04 C4 C 0 1 Y N N -3.873 8.519 17.300 -6.570 -0.414 1.789 C04 7KJ 4 7KJ C05 C5 C 0 1 Y N N -5.088 7.624 16.983 -5.898 0.174 0.704 C05 7KJ 5 7KJ C06 C6 C 0 1 Y N N -5.234 6.263 17.617 -6.532 1.209 -0.027 C06 7KJ 6 7KJ C07 C7 C 0 1 Y N N -6.171 8.144 16.001 -4.612 -0.250 0.326 C07 7KJ 7 7KJ C08 C8 C 0 1 Y N N -7.378 7.258 15.680 -3.989 0.341 -0.731 C08 7KJ 8 7KJ C09 C9 C 0 1 Y N N -7.527 5.876 16.320 -4.606 1.362 -1.449 C09 7KJ 9 7KJ C10 C10 C 0 1 Y N N -6.464 5.369 17.297 -5.857 1.798 -1.116 C10 7KJ 10 7KJ C11 C11 C 0 1 N N N -6.039 9.529 15.349 -3.925 -1.353 1.088 C11 7KJ 11 7KJ C12 C12 C 0 1 N N N -8.427 9.926 14.500 -2.667 -2.594 -0.599 C12 7KJ 12 7KJ C14 C13 C 0 1 N N N -7.834 3.548 18.117 -5.698 3.346 -2.913 C14 7KJ 13 7KJ C16 C14 C 0 1 N N N -6.590 9.070 12.960 -1.516 -1.123 0.822 C16 7KJ 14 7KJ C17 C15 C 0 1 Y N N -7.587 9.027 11.836 -0.303 -1.478 0.153 C17 7KJ 15 7KJ C18 C16 C 0 1 Y N N -8.975 9.422 12.045 -0.376 -2.405 -0.877 C18 7KJ 16 7KJ C20 C17 C 0 1 Y N N -7.396 8.588 10.301 1.054 -1.007 0.394 C20 7KJ 17 7KJ C21 C18 C 0 1 Y N N -8.710 8.727 9.614 1.966 -1.552 -0.414 C21 7KJ 18 7KJ C23 C19 C 0 1 N N N -8.734 8.355 8.112 3.451 -1.234 -0.370 C23 7KJ 19 7KJ C24 C20 C 0 1 N N R -7.405 8.449 7.395 3.653 0.064 0.417 C24 7KJ 20 7KJ C25 C21 C 0 1 N N N -6.305 7.634 8.128 2.898 -0.037 1.745 C25 7KJ 21 7KJ C26 C22 C 0 1 N N N -6.134 8.084 9.546 1.394 0.015 1.471 C26 7KJ 22 7KJ C28 C23 C 0 1 N N N -6.344 8.377 5.252 5.742 0.922 -0.456 C28 7KJ 23 7KJ C29 C24 C 0 1 Y N N -6.518 8.048 3.774 7.206 1.107 -0.151 C29 7KJ 24 7KJ C30 C25 C 0 1 Y N N -7.053 8.866 2.812 8.272 0.219 -0.426 C30 7KJ 25 7KJ C33 C26 C 0 1 Y N N -6.154 6.880 3.179 7.807 2.164 0.445 C33 7KJ 26 7KJ C34 C27 C 0 1 N N N -5.512 5.681 3.879 7.137 3.417 0.949 C34 7KJ 27 7KJ C35 C28 C 0 1 N N N -7.589 10.273 3.028 8.175 -1.128 -1.095 C35 7KJ 28 7KJ N15 N1 N 0 1 N N N -7.017 9.524 14.273 -2.667 -1.697 0.421 N15 7KJ 29 7KJ N19 N2 N 0 1 N N N -9.403 9.872 13.384 -1.574 -2.933 -1.215 N19 7KJ 30 7KJ N27 N3 N 0 1 N N N -7.528 7.967 6.012 5.085 0.261 0.679 N27 7KJ 31 7KJ N31 N4 N 0 1 Y N N -7.022 8.209 1.652 9.353 0.796 0.013 N31 7KJ 32 7KJ O13 O1 O 0 1 N N N -6.567 4.109 17.898 -6.445 2.796 -1.826 O13 7KJ 33 7KJ O32 O2 O 0 1 Y N N -6.460 6.966 1.878 9.115 1.877 0.500 O32 7KJ 34 7KJ O36 O3 O 0 1 N N N -5.468 8.746 12.770 -1.509 -0.317 1.737 O36 7KJ 35 7KJ S22 S1 S 0 1 Y N N -9.756 9.251 10.661 1.227 -2.679 -1.539 S22 7KJ 36 7KJ H011 H1 H 0 0 N N N -4.257 4.774 19.052 -8.307 2.427 -0.192 H011 7KJ 37 7KJ H021 H2 H 0 0 N N N -2.181 6.272 19.611 -9.423 1.371 1.699 H021 7KJ 38 7KJ H031 H3 H 0 0 N N N -1.941 8.642 18.500 -8.329 -0.431 2.961 H031 7KJ 39 7KJ H041 H4 H 0 0 N N N -3.781 9.492 16.840 -6.101 -1.206 2.353 H041 7KJ 40 7KJ H081 H5 H 0 0 N N N -8.133 7.613 14.994 -3.001 0.012 -1.017 H081 7KJ 41 7KJ H091 H6 H 0 0 N N N -8.381 5.259 16.082 -4.089 1.813 -2.283 H091 7KJ 42 7KJ H111 H7 H 0 0 N N N -5.024 9.675 14.950 -3.717 -1.018 2.104 H111 7KJ 43 7KJ H112 H8 H 0 0 N N N -6.265 10.323 16.076 -4.571 -2.230 1.120 H112 7KJ 44 7KJ H121 H9 H 0 0 N N N -8.743 10.258 15.478 -3.601 -3.042 -0.904 H121 7KJ 45 7KJ H143 H10 H 0 0 N N N -7.722 2.563 18.594 -4.765 3.766 -2.536 H143 7KJ 46 7KJ H141 H11 H 0 0 N N N -8.419 4.209 18.773 -5.477 2.562 -3.637 H141 7KJ 47 7KJ H142 H12 H 0 0 N N N -8.355 3.432 17.155 -6.281 4.131 -3.394 H142 7KJ 48 7KJ H232 H13 H 0 0 N N N -9.440 9.031 7.607 3.984 -2.047 0.122 H232 7KJ 49 7KJ H231 H14 H 0 0 N N N -9.093 7.319 8.025 3.828 -1.110 -1.385 H231 7KJ 50 7KJ H241 H15 H 0 0 N N N -7.092 9.503 7.380 3.267 0.904 -0.160 H241 7KJ 51 7KJ H252 H16 H 0 0 N N N -6.586 6.571 8.123 3.146 -0.979 2.236 H252 7KJ 52 7KJ H251 H17 H 0 0 N N N -5.351 7.763 7.596 3.180 0.796 2.389 H251 7KJ 53 7KJ H262 H18 H 0 0 N N N -5.729 7.234 10.114 1.119 1.013 1.128 H262 7KJ 54 7KJ H261 H19 H 0 0 N N N -5.402 8.905 9.544 0.848 -0.222 2.384 H261 7KJ 55 7KJ H282 H20 H 0 0 N N N -5.463 7.845 5.640 5.281 1.895 -0.627 H282 7KJ 56 7KJ H281 H21 H 0 0 N N N -6.198 9.461 5.367 5.632 0.306 -1.349 H281 7KJ 57 7KJ H341 H22 H 0 0 N N N -5.333 4.881 3.146 6.840 3.277 1.988 H341 7KJ 58 7KJ H343 H23 H 0 0 N N N -4.556 5.988 4.328 7.831 4.254 0.878 H343 7KJ 59 7KJ H342 H24 H 0 0 N N N -6.186 5.313 4.667 6.254 3.625 0.344 H342 7KJ 60 7KJ H352 H25 H 0 0 N N N -7.954 10.678 2.072 8.286 -1.007 -2.173 H352 7KJ 61 7KJ H351 H26 H 0 0 N N N -8.416 10.243 3.753 8.965 -1.778 -0.720 H351 7KJ 62 7KJ H353 H27 H 0 0 N N N -6.785 10.916 3.415 7.204 -1.572 -0.878 H353 7KJ 63 7KJ H272 H28 H 0 0 N N N -8.347 8.359 5.593 5.536 -0.615 0.899 H272 7KJ 64 # 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 7KJ N31 O32 SING Y N 1 7KJ N31 C30 DOUB Y N 2 7KJ O32 C33 SING Y N 3 7KJ C30 C35 SING N N 4 7KJ C30 C29 SING Y N 5 7KJ C33 C29 DOUB Y N 6 7KJ C33 C34 SING N N 7 7KJ C29 C28 SING N N 8 7KJ C28 N27 SING N N 9 7KJ N27 C24 SING N N 10 7KJ C24 C23 SING N N 11 7KJ C24 C25 SING N N 12 7KJ C23 C21 SING N N 13 7KJ C25 C26 SING N N 14 7KJ C26 C20 SING N N 15 7KJ C21 C20 DOUB Y N 16 7KJ C21 S22 SING Y N 17 7KJ C20 C17 SING Y N 18 7KJ S22 C18 SING Y N 19 7KJ C17 C18 DOUB Y N 20 7KJ C17 C16 SING N N 21 7KJ C18 N19 SING N N 22 7KJ O36 C16 DOUB N N 23 7KJ C16 N15 SING N N 24 7KJ N19 C12 DOUB N N 25 7KJ N15 C12 SING N N 26 7KJ N15 C11 SING N N 27 7KJ C11 C07 SING N N 28 7KJ C08 C07 DOUB Y N 29 7KJ C08 C09 SING Y N 30 7KJ C07 C05 SING Y N 31 7KJ C09 C10 DOUB Y N 32 7KJ C05 C04 DOUB Y N 33 7KJ C05 C06 SING Y N 34 7KJ C10 C06 SING Y N 35 7KJ C10 O13 SING N N 36 7KJ C04 C03 SING Y N 37 7KJ C06 C01 DOUB Y N 38 7KJ O13 C14 SING N N 39 7KJ C03 C02 DOUB Y N 40 7KJ C01 C02 SING Y N 41 7KJ C01 H011 SING N N 42 7KJ C02 H021 SING N N 43 7KJ C03 H031 SING N N 44 7KJ C04 H041 SING N N 45 7KJ C08 H081 SING N N 46 7KJ C09 H091 SING N N 47 7KJ C11 H111 SING N N 48 7KJ C11 H112 SING N N 49 7KJ C12 H121 SING N N 50 7KJ C14 H143 SING N N 51 7KJ C14 H141 SING N N 52 7KJ C14 H142 SING N N 53 7KJ C23 H232 SING N N 54 7KJ C23 H231 SING N N 55 7KJ C24 H241 SING N N 56 7KJ C25 H252 SING N N 57 7KJ C25 H251 SING N N 58 7KJ C26 H262 SING N N 59 7KJ C26 H261 SING N N 60 7KJ C28 H282 SING N N 61 7KJ C28 H281 SING N N 62 7KJ C34 H341 SING N N 63 7KJ C34 H343 SING N N 64 7KJ C34 H342 SING N N 65 7KJ C35 H352 SING N N 66 7KJ C35 H351 SING N N 67 7KJ C35 H353 SING N N 68 7KJ N27 H272 SING N N 69 # 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 7KJ InChI InChI 1.03 "InChI=1S/C28H28N4O3S/c1-16-23(17(2)35-31-16)13-29-19-9-10-22-25(12-19)36-27-26(22)28(33)32(15-30-27)14-18-8-11-24(34-3)21-7-5-4-6-20(18)21/h4-8,11,15,19,29H,9-10,12-14H2,1-3H3/t19-/m1/s1" 7KJ InChIKey InChI 1.03 HBGRZTNWJBBJHU-LJQANCHMSA-N 7KJ SMILES_CANONICAL CACTVS 3.385 "COc1ccc(CN2C=Nc3sc4C[C@@H](CCc4c3C2=O)NCc5c(C)onc5C)c6ccccc16" 7KJ SMILES CACTVS 3.385 "COc1ccc(CN2C=Nc3sc4C[CH](CCc4c3C2=O)NCc5c(C)onc5C)c6ccccc16" 7KJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(on1)C)CN[C@@H]2CCc3c(sc4c3C(=O)N(C=N4)Cc5ccc(c6c5cccc6)OC)C2" 7KJ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(on1)C)CNC2CCc3c(sc4c3C(=O)N(C=N4)Cc5ccc(c6c5cccc6)OC)C2" # 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 7KJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(7~{R})-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-[(4-methoxynaphthalen-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7KJ "Create component" 2016-11-04 RCSB 7KJ "Initial release" 2017-02-08 RCSB #