data_9B1 # _chem_comp.id 9B1 _chem_comp.name "2-[2-(hydroxymethyl)-3-{1-methyl-6-oxo-5-[(pyrimidin-4-yl)amino]-1,6-dihydropyridin-3-yl}phenyl]-6,6-dimethyl-3,4,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-c]pyridin-1(5H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H29 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-14 _chem_comp.pdbx_modified_date 2017-06-30 _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 527.637 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9B1 _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 5VGO _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 9B1 C4 C1 C 0 1 Y N N -41.490 26.589 -2.472 5.589 0.941 -0.349 C4 9B1 1 9B1 C14 C2 C 0 1 N N N -40.916 25.619 -4.824 3.280 0.917 -1.535 C14 9B1 2 9B1 C5 C3 C 0 1 Y N N -41.265 26.723 -3.846 4.360 0.354 -0.627 C5 9B1 3 9B1 C6 C4 C 0 1 Y N N -41.397 28.020 -4.283 4.177 -0.849 0.016 C6 9B1 4 9B1 C8 C5 C 0 1 Y N N -41.759 27.737 -1.838 6.360 0.236 0.496 C8 9B1 5 9B1 C9 C6 C 0 1 N N N -41.999 27.552 -0.349 7.677 0.961 0.745 C9 9B1 6 9B1 C10 C7 C 0 1 N N N -41.095 28.426 -5.641 2.949 -1.639 -0.163 C10 9B1 7 9B1 C13 C8 C 0 1 N N N -41.204 26.052 -6.263 2.495 -0.246 -2.139 C13 9B1 8 9B1 C3 C9 C 0 1 N N N -41.509 25.437 -1.468 6.313 2.223 -0.761 C3 9B1 9 9B1 C1 C10 C 0 1 N N N -43.411 25.556 0.161 8.678 3.018 -0.338 C1 9B1 10 9B1 C2 C11 C 0 1 N N N -41.994 26.031 -0.129 7.422 2.412 0.292 C2 9B1 11 9B1 S7 S1 S 0 1 Y N N -41.738 29.049 -2.936 5.581 -1.212 0.987 S7 9B1 12 9B1 O11 O1 O 0 1 N N N -40.861 29.620 -5.850 2.702 -2.604 0.536 O11 9B1 13 9B1 N12 N1 N 0 1 N N N -40.939 27.464 -6.562 2.109 -1.238 -1.144 N12 9B1 14 9B1 C15 C12 C 0 1 Y N N -40.531 27.826 -7.855 0.827 -1.794 -1.205 C15 9B1 15 9B1 C16 C13 C 0 1 Y N N -41.449 28.154 -8.839 0.603 -2.947 -1.948 C16 9B1 16 9B1 C17 C14 C 0 1 Y N N -41.012 28.509 -10.103 -0.662 -3.499 -2.010 C17 9B1 17 9B1 C18 C15 C 0 1 Y N N -39.652 28.541 -10.385 -1.711 -2.909 -1.335 C18 9B1 18 9B1 C19 C16 C 0 1 Y N N -38.706 28.203 -9.412 -1.497 -1.752 -0.586 C19 9B1 19 9B1 C20 C17 C 0 1 Y N N -39.150 27.861 -8.121 -0.221 -1.198 -0.519 C20 9B1 20 9B1 C21 C18 C 0 1 N N N -38.144 27.455 -7.050 0.018 0.052 0.288 C21 9B1 21 9B1 O22 O2 O 0 1 N N N -37.802 28.446 -6.087 0.362 -0.305 1.629 O22 9B1 22 9B1 C23 C19 C 0 1 N N N -37.268 28.304 -9.813 -2.623 -1.116 0.140 C23 9B1 23 9B1 C24 C20 C 0 1 N N N -36.806 27.788 -11.043 -3.210 0.067 -0.359 C24 9B1 24 9B1 C25 C21 C 0 1 N N N -35.482 27.945 -11.391 -4.246 0.636 0.326 C25 9B1 25 9B1 C26 C22 C 0 1 N N N -34.592 28.605 -10.528 -4.706 0.027 1.516 C26 9B1 26 9B1 O27 O3 O 0 1 N N N -33.408 28.721 -10.865 -5.631 0.526 2.136 O27 9B1 27 9B1 N28 N2 N 0 1 N N N -35.050 29.078 -9.358 -4.126 -1.101 1.967 N28 9B1 28 9B1 C29 C23 C 0 1 N N N -36.362 28.947 -9.005 -3.099 -1.676 1.289 C29 9B1 29 9B1 C30 C24 C 0 1 N N N -34.084 29.759 -8.478 -4.613 -1.720 3.202 C30 9B1 30 9B1 N31 N3 N 0 1 N N N -34.893 27.481 -12.573 -4.846 1.810 -0.145 N31 9B1 31 9B1 C32 C25 C 0 1 Y N N -35.542 27.026 -13.702 -6.195 1.820 -0.462 C32 9B1 32 9B1 C33 C26 C 0 1 Y N N -34.779 26.794 -14.855 -6.938 0.637 -0.438 C33 9B1 33 9B1 C34 C27 C 0 1 Y N N -35.417 26.318 -15.983 -8.280 0.699 -0.762 C34 9B1 34 9B1 N35 N4 N 0 1 Y N N -36.733 26.108 -15.934 -8.814 1.869 -1.081 N35 9B1 35 9B1 C36 C28 C 0 1 Y N N -37.421 26.335 -14.833 -8.086 2.968 -1.095 C36 9B1 36 9B1 N37 N5 N 0 1 Y N N -36.846 26.778 -13.731 -6.805 2.956 -0.789 N37 9B1 37 9B1 C38 C29 C 0 1 N N N -41.041 25.649 1.012 6.929 3.271 1.459 C38 9B1 38 9B1 H1 H1 H 0 1 N N N -41.516 24.727 -4.589 2.607 1.549 -0.955 H1 9B1 39 9B1 H2 H2 H 0 1 N N N -39.847 25.377 -4.728 3.739 1.504 -2.330 H2 9B1 40 9B1 H3 H3 H 0 1 N N N -41.197 28.029 0.234 7.931 0.933 1.804 H3 9B1 41 9B1 H4 H4 H 0 1 N N N -42.969 27.981 -0.058 8.474 0.513 0.152 H4 9B1 42 9B1 H5 H5 H 0 1 N N N -42.266 25.855 -6.470 1.596 0.145 -2.615 H5 9B1 43 9B1 H6 H6 H 0 1 N N N -40.581 25.441 -6.932 3.111 -0.731 -2.897 H6 9B1 44 9B1 H7 H7 H 0 1 N N N -42.198 24.649 -1.806 6.749 2.110 -1.753 H7 9B1 45 9B1 H8 H8 H 0 1 N N N -40.499 25.016 -1.353 5.626 3.069 -0.743 H8 9B1 46 9B1 H9 H9 H 0 1 N N N -43.753 25.982 1.116 8.985 2.412 -1.191 H9 9B1 47 9B1 H10 H10 H 0 1 N N N -44.081 25.885 -0.647 8.464 4.033 -0.672 H10 9B1 48 9B1 H11 H11 H 0 1 N N N -43.424 24.458 0.224 9.480 3.040 0.399 H11 9B1 49 9B1 H12 H12 H 0 1 N N N -42.506 28.133 -8.620 1.421 -3.412 -2.479 H12 9B1 50 9B1 H13 H13 H 0 1 N N N -41.728 28.761 -10.871 -0.831 -4.394 -2.590 H13 9B1 51 9B1 H14 H14 H 0 1 N N N -39.320 28.831 -11.371 -2.699 -3.343 -1.386 H14 9B1 52 9B1 H15 H15 H 0 1 N N N -38.563 26.594 -6.508 0.834 0.621 -0.157 H15 9B1 53 9B1 H16 H16 H 0 1 N N N -37.218 27.152 -7.560 -0.887 0.659 0.295 H16 9B1 54 9B1 H17 H17 H 0 1 N N N -37.173 28.087 -5.473 0.530 0.452 2.206 H17 9B1 55 9B1 H18 H18 H 0 1 N N N -37.485 27.274 -11.707 -2.844 0.517 -1.270 H18 9B1 56 9B1 H19 H19 H 0 1 N N N -36.697 29.360 -8.065 -2.652 -2.584 1.666 H19 9B1 57 9B1 H20 H20 H 0 1 N N N -34.593 30.092 -7.562 -5.437 -1.129 3.604 H20 9B1 58 9B1 H21 H21 H 0 1 N N N -33.274 29.063 -8.215 -4.961 -2.731 2.989 H21 9B1 59 9B1 H22 H22 H 0 1 N N N -33.663 30.631 -9.001 -3.805 -1.760 3.931 H22 9B1 60 9B1 H23 H23 H 0 1 N N N -33.893 27.479 -12.602 -4.318 2.617 -0.250 H23 9B1 61 9B1 H24 H24 H 0 1 N N N -33.716 26.983 -14.861 -6.475 -0.302 -0.174 H24 9B1 62 9B1 H25 H25 H 0 1 N N N -34.861 26.120 -16.887 -8.885 -0.195 -0.754 H25 9B1 63 9B1 H26 H26 H 0 1 N N N -38.486 26.153 -14.833 -8.554 3.904 -1.360 H26 9B1 64 9B1 H27 H27 H 0 1 N N N -41.405 26.082 1.955 7.692 3.299 2.237 H27 9B1 65 9B1 H28 H28 H 0 1 N N N -40.999 24.554 1.104 6.732 4.284 1.106 H28 9B1 66 9B1 H29 H29 H 0 1 N N N -40.035 26.037 0.795 6.012 2.842 1.863 H29 9B1 67 # 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 9B1 C34 N35 DOUB Y N 1 9B1 C34 C33 SING Y N 2 9B1 N35 C36 SING Y N 3 9B1 C33 C32 DOUB Y N 4 9B1 C36 N37 DOUB Y N 5 9B1 N37 C32 SING Y N 6 9B1 C32 N31 SING N N 7 9B1 N31 C25 SING N N 8 9B1 C25 C24 DOUB N N 9 9B1 C25 C26 SING N N 10 9B1 C24 C23 SING N N 11 9B1 O27 C26 DOUB N N 12 9B1 C26 N28 SING N N 13 9B1 C18 C17 DOUB Y N 14 9B1 C18 C19 SING Y N 15 9B1 C17 C16 SING Y N 16 9B1 C23 C19 SING N N 17 9B1 C23 C29 DOUB N N 18 9B1 C19 C20 DOUB Y N 19 9B1 N28 C29 SING N N 20 9B1 N28 C30 SING N N 21 9B1 C16 C15 DOUB Y N 22 9B1 C20 C15 SING Y N 23 9B1 C20 C21 SING N N 24 9B1 C15 N12 SING N N 25 9B1 C21 O22 SING N N 26 9B1 N12 C13 SING N N 27 9B1 N12 C10 SING N N 28 9B1 C13 C14 SING N N 29 9B1 O11 C10 DOUB N N 30 9B1 C10 C6 SING N N 31 9B1 C14 C5 SING N N 32 9B1 C6 C5 DOUB Y N 33 9B1 C6 S7 SING Y N 34 9B1 C5 C4 SING Y N 35 9B1 S7 C8 SING Y N 36 9B1 C4 C8 DOUB Y N 37 9B1 C4 C3 SING N N 38 9B1 C8 C9 SING N N 39 9B1 C3 C2 SING N N 40 9B1 C9 C2 SING N N 41 9B1 C2 C1 SING N N 42 9B1 C2 C38 SING N N 43 9B1 C14 H1 SING N N 44 9B1 C14 H2 SING N N 45 9B1 C9 H3 SING N N 46 9B1 C9 H4 SING N N 47 9B1 C13 H5 SING N N 48 9B1 C13 H6 SING N N 49 9B1 C3 H7 SING N N 50 9B1 C3 H8 SING N N 51 9B1 C1 H9 SING N N 52 9B1 C1 H10 SING N N 53 9B1 C1 H11 SING N N 54 9B1 C16 H12 SING N N 55 9B1 C17 H13 SING N N 56 9B1 C18 H14 SING N N 57 9B1 C21 H15 SING N N 58 9B1 C21 H16 SING N N 59 9B1 O22 H17 SING N N 60 9B1 C24 H18 SING N N 61 9B1 C29 H19 SING N N 62 9B1 C30 H20 SING N N 63 9B1 C30 H21 SING N N 64 9B1 C30 H22 SING N N 65 9B1 N31 H23 SING N N 66 9B1 C33 H24 SING N N 67 9B1 C34 H25 SING N N 68 9B1 C36 H26 SING N N 69 9B1 C38 H27 SING N N 70 9B1 C38 H28 SING N N 71 9B1 C38 H29 SING N N 72 # 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 9B1 SMILES ACDLabs 12.01 "c12c(CC(C1)(C)C)sc3c2CCN(C3=O)c4cccc(c4CO)C5=CN(C(C(=C5)Nc6ccncn6)=O)C" 9B1 InChI InChI 1.03 "InChI=1S/C29H29N5O3S/c1-29(2)12-20-19-8-10-34(28(37)26(19)38-24(20)13-29)23-6-4-5-18(21(23)15-35)17-11-22(27(36)33(3)14-17)32-25-7-9-30-16-31-25/h4-7,9,11,14,16,35H,8,10,12-13,15H2,1-3H3,(H,30,31,32)" 9B1 InChIKey InChI 1.03 QAESSIFTPVEYRY-UHFFFAOYSA-N 9B1 SMILES_CANONICAL CACTVS 3.385 "CN1C=C(C=C(Nc2ccncn2)C1=O)c3cccc(N4CCc5c6CC(C)(C)Cc6sc5C4=O)c3CO" 9B1 SMILES CACTVS 3.385 "CN1C=C(C=C(Nc2ccncn2)C1=O)c3cccc(N4CCc5c6CC(C)(C)Cc6sc5C4=O)c3CO" 9B1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(Cc2c3c(sc2C1)C(=O)N(CC3)c4cccc(c4CO)C5=CN(C(=O)C(=C5)Nc6ccncn6)C)C" 9B1 SMILES "OpenEye OEToolkits" 2.0.6 "CC1(Cc2c3c(sc2C1)C(=O)N(CC3)c4cccc(c4CO)C5=CN(C(=O)C(=C5)Nc6ccncn6)C)C" # 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 9B1 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[2-(hydroxymethyl)-3-{1-methyl-6-oxo-5-[(pyrimidin-4-yl)amino]-1,6-dihydropyridin-3-yl}phenyl]-6,6-dimethyl-3,4,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-c]pyridin-1(5H)-one" 9B1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "10-[2-(hydroxymethyl)-3-[1-methyl-6-oxidanylidene-5-(pyrimidin-4-ylamino)pyridin-3-yl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6)-dien-9-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 9B1 "Create component" 2017-04-14 RCSB 9B1 "Initial release" 2017-07-05 RCSB #