data_JYY # _chem_comp.id JYY _chem_comp.name "4-{3-[{4-[(R)-cyano(phenyl)methyl]piperidin-1-yl}(oxo)acetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl}-N-(2-hydroxyethyl)-1,3-thiazole-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H28 N6 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-23 _chem_comp.pdbx_modified_date 2019-01-11 _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 572.635 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JYY _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 6MU7 _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 JYY C12 C1 C 0 1 N N N 45.840 -26.711 13.293 -5.259 1.191 -0.752 C12 JYY 1 JYY C13 C2 C 0 1 N N N 47.222 -27.070 12.825 -4.473 1.704 -1.960 C13 JYY 2 JYY C14 C3 C 0 1 N N N 47.267 -28.362 12.028 -4.177 0.537 -2.906 C14 JYY 3 JYY C15 C4 C 0 1 Y N N 53.574 -32.218 16.818 4.037 -1.034 0.938 C15 JYY 4 JYY C17 C5 C 0 1 Y N N 55.616 -33.385 16.258 5.485 0.567 0.420 C17 JYY 5 JYY C18 C6 C 0 1 N N N 56.676 -34.169 15.486 6.090 1.649 -0.376 C18 JYY 6 JYY C19 C7 C 0 1 N N N 57.180 -35.816 13.631 7.801 3.350 -0.722 C19 JYY 7 JYY C20 C8 C 0 1 N N N 56.745 -37.281 13.668 9.038 3.884 0.001 C20 JYY 8 JYY C21 C9 C 0 1 N N R 45.562 -25.522 13.788 -5.586 2.360 0.178 C21 JYY 9 JYY C22 C10 C 0 1 Y N N 44.359 -25.324 14.716 -6.360 1.854 1.368 C22 JYY 10 JYY C28 C11 C 0 1 N N N 46.236 -24.308 13.161 -6.395 3.353 -0.547 C28 JYY 11 JYY C29 C12 C 0 1 N N N 48.334 -28.508 15.901 -0.359 -5.587 0.796 C29 JYY 12 JYY N32 N1 N 0 1 N N N 46.832 -29.492 12.863 -3.497 -0.524 -2.150 N32 JYY 13 JYY N35 N2 N 0 1 N N N 46.739 -23.413 12.692 -7.020 4.119 -1.107 N35 JYY 14 JYY C01 C13 C 0 1 Y N N 52.196 -31.614 16.595 2.843 -1.881 0.704 C01 JYY 15 JYY C02 C14 C 0 1 Y N N 51.643 -31.612 15.127 1.803 -1.411 -0.106 C02 JYY 16 JYY C03 C15 C 0 1 Y N N 50.419 -31.076 14.834 0.686 -2.237 -0.308 C03 JYY 17 JYY C04 C16 C 0 1 Y N N 49.593 -30.465 15.990 0.655 -3.494 0.305 C04 JYY 18 JYY C05 C17 C 0 1 Y N N 50.127 -30.462 17.400 1.729 -3.878 1.091 C05 JYY 19 JYY C06 C18 C 0 1 Y N N 51.335 -31.867 12.957 0.408 -0.278 -1.445 C06 JYY 20 JYY C07 C19 C 0 1 Y N N 50.224 -31.237 13.474 -0.222 -1.484 -1.187 C07 JYY 21 JYY C08 C20 C 0 1 N N N 49.044 -30.825 12.592 -1.525 -1.920 -1.688 C08 JYY 22 JYY C09 C21 C 0 1 N N N 47.628 -30.672 13.148 -2.320 -1.024 -2.577 C09 JYY 23 JYY C10 C22 C 0 1 N N N 45.464 -29.315 13.383 -4.123 -1.028 -0.920 C10 JYY 24 JYY C11 C23 C 0 1 N N N 44.903 -27.892 13.404 -4.419 0.158 0.004 C11 JYY 25 JYY C16 C24 C 0 1 Y N N 54.370 -32.177 18.017 4.824 -1.166 2.045 C16 JYY 26 JYY C23 C25 C 0 1 Y N N 44.320 -25.998 16.085 -5.854 2.021 2.644 C23 JYY 27 JYY C24 C26 C 0 1 Y N N 43.117 -25.794 16.998 -6.564 1.557 3.735 C24 JYY 28 JYY C25 C27 C 0 1 Y N N 41.959 -24.908 16.548 -7.781 0.926 3.551 C25 JYY 29 JYY C26 C28 C 0 1 Y N N 41.999 -24.228 15.183 -8.288 0.761 2.276 C26 JYY 30 JYY C27 C29 C 0 1 Y N N 43.201 -24.436 14.269 -7.579 1.229 1.185 C27 JYY 31 JYY N30 N3 N 0 1 Y N N 51.424 -31.032 17.691 2.770 -3.083 1.259 N30 JYY 32 JYY N31 N4 N 0 1 Y N N 52.206 -32.098 13.969 1.592 -0.244 -0.808 N31 JYY 33 JYY N33 N5 N 0 1 Y N N 54.374 -32.982 15.713 4.419 -0.104 0.090 N33 JYY 34 JYY N34 N6 N 0 1 N N N 56.235 -35.039 14.410 7.199 2.273 0.069 N34 JYY 35 JYY O36 O1 O 0 1 N N N 49.256 -30.634 11.441 -1.959 -3.012 -1.380 O36 JYY 36 JYY O37 O2 O 0 1 N N N 47.167 -31.520 13.834 -1.908 -0.746 -3.684 O37 JYY 37 JYY O38 O3 O 0 1 N N N 55.431 -37.368 14.152 10.033 2.860 0.064 O38 JYY 38 JYY O39 O4 O 0 1 N N N 57.826 -34.062 15.748 5.589 1.979 -1.434 O39 JYY 39 JYY O40 O5 O 0 1 N N N 48.339 -29.898 15.770 -0.409 -4.322 0.134 O40 JYY 40 JYY S41 S1 S 0 1 Y N N 55.665 -32.904 17.721 6.095 -0.024 1.962 S41 JYY 41 JYY H1 H1 H 0 1 N N N 45.495 -26.451 12.281 -6.185 0.727 -1.092 H1 JYY 42 JYY H2 H2 H 0 1 N N N 47.599 -26.254 12.190 -5.062 2.457 -2.484 H2 JYY 43 JYY H3 H3 H 0 1 N N N 47.872 -27.180 13.706 -3.535 2.146 -1.623 H3 JYY 44 JYY H4 H4 H 0 1 N N N 46.599 -28.275 11.158 -5.111 0.152 -3.315 H4 JYY 45 JYY H5 H5 H 0 1 N N N 48.296 -28.540 11.684 -3.534 0.877 -3.717 H5 JYY 46 JYY H7 H7 H 0 1 N N N 58.187 -35.716 14.062 7.077 4.155 -0.849 H7 JYY 47 JYY H8 H8 H 0 1 N N N 57.189 -35.457 12.591 8.090 2.964 -1.700 H8 JYY 48 JYY H9 H9 H 0 1 N N N 56.790 -37.702 12.653 9.434 4.742 -0.542 H9 JYY 49 JYY H10 H10 H 0 1 N N N 57.417 -37.846 14.330 8.765 4.188 1.012 H10 JYY 50 JYY H11 H11 H 0 1 N N N 46.286 -25.596 14.613 -4.660 2.824 0.518 H11 JYY 51 JYY H12 H12 H 0 1 N N N 47.319 -28.125 15.716 -1.268 -6.148 0.576 H12 JYY 52 JYY H13 H13 H 0 1 N N N 48.649 -28.235 16.919 0.507 -6.147 0.445 H13 JYY 53 JYY H14 H14 H 0 1 N N N 49.030 -28.069 15.172 -0.280 -5.431 1.872 H14 JYY 54 JYY H15 H15 H 0 1 N N N 49.538 -30.032 18.197 1.717 -4.846 1.570 H15 JYY 55 JYY H16 H16 H 0 1 N N N 51.486 -32.132 11.921 0.009 0.513 -2.062 H16 JYY 56 JYY H17 H17 H 0 1 N N N 44.792 -29.926 12.762 -5.053 -1.540 -1.167 H17 JYY 57 JYY H18 H18 H 0 1 N N N 45.452 -29.691 14.417 -3.444 -1.719 -0.421 H18 JYY 58 JYY H19 H19 H 0 1 N N N 44.359 -27.778 14.353 -3.482 0.614 0.322 H19 JYY 59 JYY H20 H20 H 0 1 N N N 44.196 -27.817 12.565 -4.970 -0.191 0.877 H20 JYY 60 JYY H21 H21 H 0 1 N N N 54.095 -31.714 18.953 4.669 -1.876 2.843 H21 JYY 61 JYY H23 H23 H 0 1 N N N 45.144 -26.618 16.406 -4.904 2.513 2.788 H23 JYY 62 JYY H24 H24 H 0 1 N N N 43.084 -26.277 17.964 -6.169 1.686 4.732 H24 JYY 63 JYY H25 H25 H 0 1 N N N 41.109 -24.762 17.198 -8.335 0.563 4.404 H25 JYY 64 JYY H26 H26 H 0 1 N N N 41.179 -23.601 14.865 -9.238 0.268 2.132 H26 JYY 65 JYY H27 H27 H 0 1 N N N 43.233 -23.954 13.303 -7.977 1.102 0.188 H27 JYY 66 JYY H28 H28 H 0 1 N N N 53.098 -32.542 13.889 2.213 0.500 -0.839 H28 JYY 67 JYY H29 H29 H 0 1 N N N 55.259 -35.104 14.202 7.599 2.010 0.913 H29 JYY 68 JYY H30 H30 H 0 1 N N N 55.161 -38.279 14.175 10.847 3.129 0.511 H30 JYY 69 # 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 JYY C12 C13 SING N N 1 JYY C12 C21 SING N N 2 JYY C12 C11 SING N N 3 JYY C13 C14 SING N N 4 JYY C14 N32 SING N N 5 JYY C15 C01 SING N N 6 JYY C15 C16 DOUB Y N 7 JYY C15 N33 SING Y N 8 JYY C17 C18 SING N N 9 JYY C17 N33 DOUB Y N 10 JYY C17 S41 SING Y N 11 JYY C18 N34 SING N N 12 JYY C18 O39 DOUB N N 13 JYY C19 C20 SING N N 14 JYY C19 N34 SING N N 15 JYY C20 O38 SING N N 16 JYY C21 C22 SING N N 17 JYY C21 C28 SING N N 18 JYY C22 C23 DOUB Y N 19 JYY C22 C27 SING Y N 20 JYY C28 N35 TRIP N N 21 JYY C29 O40 SING N N 22 JYY N32 C09 SING N N 23 JYY N32 C10 SING N N 24 JYY C01 C02 DOUB Y N 25 JYY C01 N30 SING Y N 26 JYY C02 C03 SING Y N 27 JYY C02 N31 SING Y N 28 JYY C03 C04 DOUB Y N 29 JYY C03 C07 SING Y N 30 JYY C04 C05 SING Y N 31 JYY C04 O40 SING N N 32 JYY C05 N30 DOUB Y N 33 JYY C06 C07 DOUB Y N 34 JYY C06 N31 SING Y N 35 JYY C07 C08 SING N N 36 JYY C08 C09 SING N N 37 JYY C08 O36 DOUB N N 38 JYY C09 O37 DOUB N N 39 JYY C10 C11 SING N N 40 JYY C16 S41 SING Y N 41 JYY C23 C24 SING Y N 42 JYY C24 C25 DOUB Y N 43 JYY C25 C26 SING Y N 44 JYY C26 C27 DOUB Y N 45 JYY C12 H1 SING N N 46 JYY C13 H2 SING N N 47 JYY C13 H3 SING N N 48 JYY C14 H4 SING N N 49 JYY C14 H5 SING N N 50 JYY C19 H7 SING N N 51 JYY C19 H8 SING N N 52 JYY C20 H9 SING N N 53 JYY C20 H10 SING N N 54 JYY C21 H11 SING N N 55 JYY C29 H12 SING N N 56 JYY C29 H13 SING N N 57 JYY C29 H14 SING N N 58 JYY C05 H15 SING N N 59 JYY C06 H16 SING N N 60 JYY C10 H17 SING N N 61 JYY C10 H18 SING N N 62 JYY C11 H19 SING N N 63 JYY C11 H20 SING N N 64 JYY C16 H21 SING N N 65 JYY C23 H23 SING N N 66 JYY C24 H24 SING N N 67 JYY C25 H25 SING N N 68 JYY C26 H26 SING N N 69 JYY C27 H27 SING N N 70 JYY N31 H28 SING N N 71 JYY N34 H29 SING N N 72 JYY O38 H30 SING N N 73 # 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 JYY SMILES ACDLabs 12.01 "C4(CCN(C(C(c3c2c(c(c1csc(C(NCCO)=O)n1)ncc2OC)nc3)=O)=O)CC4)C(c5ccccc5)C#N" JYY InChI InChI 1.03 "InChI=1S/C29H28N6O5S/c1-40-22-15-33-24(21-16-41-28(34-21)27(38)31-9-12-36)25-23(22)20(14-32-25)26(37)29(39)35-10-7-18(8-11-35)19(13-30)17-5-3-2-4-6-17/h2-6,14-16,18-19,32,36H,7-12H2,1H3,(H,31,38)/t19-/m0/s1" JYY InChIKey InChI 1.03 IVWFZQGHUWBXDU-IBGZPJMESA-N JYY SMILES_CANONICAL CACTVS 3.385 "COc1cnc(c2[nH]cc(C(=O)C(=O)N3CCC(CC3)[C@@H](C#N)c4ccccc4)c12)c5csc(n5)C(=O)NCCO" JYY SMILES CACTVS 3.385 "COc1cnc(c2[nH]cc(C(=O)C(=O)N3CCC(CC3)[CH](C#N)c4ccccc4)c12)c5csc(n5)C(=O)NCCO" JYY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cnc(c2c1c(c[nH]2)C(=O)C(=O)N3CCC(CC3)C(C#N)c4ccccc4)c5csc(n5)C(=O)NCCO" JYY SMILES "OpenEye OEToolkits" 2.0.6 "COc1cnc(c2c1c(c[nH]2)C(=O)C(=O)N3CCC(CC3)C(C#N)c4ccccc4)c5csc(n5)C(=O)NCCO" # 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 JYY "SYSTEMATIC NAME" ACDLabs 12.01 "4-{3-[{4-[(R)-cyano(phenyl)methyl]piperidin-1-yl}(oxo)acetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl}-N-(2-hydroxyethyl)-1,3-thiazole-2-carboxamide" JYY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[3-[2-[4-[cyano(phenyl)methyl]piperidin-1-yl]-2-oxidanylidene-ethanoyl]-4-methoxy-1~{H}-pyrrolo[2,3-c]pyridin-7-yl]-~{N}-(2-hydroxyethyl)-1,3-thiazole-2-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 JYY "Create component" 2018-10-23 RCSB JYY "Initial release" 2019-01-16 RCSB #