data_B5G # _chem_comp.id B5G _chem_comp.name "(2R)-N-(3-cyanophenyl)-2-{3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}pyrrolidine-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H26 N6 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-01 _chem_comp.pdbx_modified_date 2018-07-27 _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 486.589 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B5G _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 5WNH _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 B5G C4 C1 C 0 1 N N N -21.218 -10.484 40.850 8.395 -1.715 -0.688 C4 B5G 1 B5G C6 C2 C 0 1 N N N -19.118 -11.788 40.314 7.399 -0.801 1.323 C6 B5G 2 B5G C10 C3 C 0 1 Y N N -12.314 -6.652 39.576 0.233 1.313 -1.933 C10 B5G 3 B5G C20 C4 C 0 1 N N N -12.720 -1.238 41.182 -4.356 0.690 0.411 C20 B5G 4 B5G C24 C5 C 0 1 Y N N -16.855 -8.517 40.331 4.102 0.136 -0.651 C24 B5G 5 B5G C28 C6 C 0 1 Y N N -11.942 1.005 40.381 -5.942 -0.965 -0.227 C28 B5G 6 B5G C1 C7 C 0 1 Y N N -18.385 -10.464 40.359 6.215 -0.477 0.444 C1 B5G 7 B5G C2 C8 C 0 1 Y N N -18.969 -9.272 40.595 6.212 -0.572 -0.899 C2 B5G 8 B5G C3 C9 C 0 1 N N N -20.471 -9.129 40.859 7.441 -1.030 -1.672 C3 B5G 9 B5G N5 N1 N 0 1 N N N -20.412 -11.720 41.031 8.605 -0.849 0.480 N5 B5G 10 B5G C9 C10 C 0 1 Y N N -11.401 -5.627 39.780 -1.030 1.699 -2.331 C9 B5G 11 B5G C11 C11 C 0 1 Y N N -13.553 -6.643 40.246 0.561 1.301 -0.576 C11 B5G 12 B5G C12 C12 C 0 1 Y N N -13.841 -5.594 41.135 -0.394 1.679 0.370 C12 B5G 13 B5G C27 C13 C 0 1 N N N -20.238 -12.065 42.456 9.773 -1.288 1.257 C27 B5G 14 B5G C7 C14 C 0 1 Y N N -12.938 -4.557 41.328 -1.653 2.063 -0.042 C7 B5G 15 B5G C8 C15 C 0 1 Y N N -11.717 -4.588 40.653 -1.972 2.072 -1.388 C8 B5G 16 B5G C13 C16 C 0 1 N N N -14.517 -7.760 40.097 1.912 0.889 -0.143 C13 B5G 17 B5G O14 O1 O 0 1 N N N -14.090 -8.852 39.774 2.195 0.879 1.039 O14 B5G 18 B5G C15 C17 C 0 1 N N R -13.311 -3.447 42.295 -2.685 2.471 0.978 C15 B5G 19 B5G N16 N2 N 0 1 N N N -12.561 -2.182 42.146 -4.011 1.983 0.571 N16 B5G 20 B5G C17 C18 C 0 1 N N N -11.660 -2.047 43.313 -4.900 3.141 0.367 C17 B5G 21 B5G C18 C19 C 0 1 N N N -11.686 -3.392 44.078 -4.287 4.269 1.235 C18 B5G 22 B5G C19 C20 C 0 1 N N N -13.114 -3.901 43.757 -2.767 4.011 1.053 C19 B5G 23 B5G O21 O2 O 0 1 N N N -13.509 -1.429 40.270 -3.537 -0.187 0.607 O21 B5G 24 B5G N22 N3 N 0 1 N N N -11.952 -0.114 41.241 -5.610 0.369 0.034 N22 B5G 25 B5G N23 N4 N 0 1 N N N -15.838 -7.556 40.356 2.832 0.524 -1.059 N23 B5G 26 B5G N25 N5 N 0 1 Y N N -18.103 -8.262 40.583 5.055 -0.231 -1.446 N25 B5G 27 B5G S26 S1 S 0 1 Y N N -16.661 -10.207 40.131 4.634 0.077 0.972 S26 B5G 28 B5G C29 C21 C 0 1 Y N N -10.872 1.899 40.471 -5.365 -1.981 0.519 C29 B5G 29 B5G C30 C22 C 0 1 Y N N -10.849 3.057 39.676 -5.700 -3.310 0.256 C30 B5G 30 B5G C31 C23 C 0 1 Y N N -11.911 3.334 38.808 -6.615 -3.607 -0.756 C31 B5G 31 B5G C32 C24 C 0 1 Y N N -12.989 2.465 38.743 -7.184 -2.588 -1.492 C32 B5G 32 B5G C33 C25 C 0 1 Y N N -13.008 1.316 39.524 -6.856 -1.271 -1.228 C33 B5G 33 B5G C34 C26 C 0 1 N N N -9.752 3.969 39.752 -5.108 -4.365 1.022 C34 B5G 34 B5G N35 N6 N 0 1 N N N -8.892 4.708 39.814 -4.638 -5.203 1.629 N35 B5G 35 B5G H1 H1 H 0 1 N N N -21.961 -10.455 41.661 7.963 -2.663 -0.365 H1 B5G 36 B5G H2 H2 H 0 1 N N N -21.735 -10.568 39.882 9.350 -1.901 -1.179 H2 B5G 37 B5G H3 H3 H 0 1 N N N -19.306 -12.057 39.264 7.514 -0.028 2.082 H3 B5G 38 B5G H4 H4 H 0 1 N N N -18.490 -12.560 40.783 7.247 -1.769 1.801 H4 B5G 39 B5G H5 H5 H 0 1 N N N -12.074 -7.460 38.901 0.965 1.018 -2.670 H5 B5G 40 B5G H6 H6 H 0 1 N N N -20.611 -8.658 41.843 7.934 -0.168 -2.122 H6 B5G 41 B5G H7 H7 H 0 1 N N N -20.904 -8.485 40.080 7.146 -1.734 -2.449 H7 B5G 42 B5G H9 H9 H 0 1 N N N -10.452 -5.635 39.265 -1.285 1.709 -3.380 H9 B5G 43 B5G H10 H10 H 0 1 N N N -14.776 -5.594 41.675 -0.146 1.672 1.421 H10 B5G 44 B5G H11 H11 H 0 1 N N N -21.210 -12.008 42.969 10.663 -1.249 0.628 H11 B5G 45 B5G H12 H12 H 0 1 N N N -19.838 -13.086 42.540 9.906 -0.630 2.116 H12 B5G 46 B5G H13 H13 H 0 1 N N N -19.536 -11.357 42.921 9.616 -2.309 1.603 H13 B5G 47 B5G H14 H14 H 0 1 N N N -11.004 -3.792 40.810 -2.960 2.374 -1.705 H14 B5G 48 B5G H15 H15 H 0 1 N N N -14.381 -3.230 42.159 -2.422 2.066 1.955 H15 B5G 49 B5G H16 H16 H 0 1 N N N -10.637 -1.827 42.974 -4.908 3.432 -0.683 H16 B5G 50 B5G H17 H17 H 0 1 N N N -12.012 -1.236 43.967 -5.909 2.909 0.705 H17 B5G 51 B5G H18 H18 H 0 1 N N N -10.918 -4.084 43.701 -4.564 5.251 0.852 H18 B5G 52 B5G H19 H19 H 0 1 N N N -11.546 -3.243 45.159 -4.580 4.162 2.279 H19 B5G 53 B5G H20 H20 H 0 1 N N N -13.859 -3.438 44.421 -2.208 4.385 1.910 H20 B5G 54 B5G H21 H21 H 0 1 N N N -13.175 -4.996 43.845 -2.407 4.462 0.128 H21 B5G 55 B5G H22 H22 H 0 1 N N N -11.304 -0.077 42.001 -6.281 1.063 -0.058 H22 B5G 56 B5G H23 H23 H 0 1 N N N -16.110 -6.622 40.588 2.606 0.531 -2.002 H23 B5G 57 B5G H24 H24 H 0 1 N N N -10.060 1.699 41.154 -4.658 -1.745 1.301 H24 B5G 58 B5G H25 H25 H 0 1 N N N -11.891 4.221 38.192 -6.877 -4.634 -0.963 H25 B5G 59 B5G H26 H26 H 0 1 N N N -13.816 2.682 38.084 -7.891 -2.820 -2.275 H26 B5G 60 B5G H27 H27 H 0 1 N N N -13.858 0.651 39.470 -7.304 -0.478 -1.808 H27 B5G 61 # 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 B5G C32 C31 DOUB Y N 1 B5G C32 C33 SING Y N 2 B5G C31 C30 SING Y N 3 B5G C33 C28 DOUB Y N 4 B5G C10 C9 DOUB Y N 5 B5G C10 C11 SING Y N 6 B5G C30 C34 SING N N 7 B5G C30 C29 DOUB Y N 8 B5G C34 N35 TRIP N N 9 B5G O14 C13 DOUB N N 10 B5G C9 C8 SING Y N 11 B5G C13 C11 SING N N 12 B5G C13 N23 SING N N 13 B5G S26 C24 SING Y N 14 B5G S26 C1 SING Y N 15 B5G C11 C12 DOUB Y N 16 B5G O21 C20 DOUB N N 17 B5G C6 C1 SING N N 18 B5G C6 N5 SING N N 19 B5G C24 N23 SING N N 20 B5G C24 N25 DOUB Y N 21 B5G C1 C2 DOUB Y N 22 B5G C28 C29 SING Y N 23 B5G C28 N22 SING N N 24 B5G N25 C2 SING Y N 25 B5G C2 C3 SING N N 26 B5G C8 C7 DOUB Y N 27 B5G C4 C3 SING N N 28 B5G C4 N5 SING N N 29 B5G N5 C27 SING N N 30 B5G C12 C7 SING Y N 31 B5G C20 N22 SING N N 32 B5G C20 N16 SING N N 33 B5G C7 C15 SING N N 34 B5G N16 C15 SING N N 35 B5G N16 C17 SING N N 36 B5G C15 C19 SING N N 37 B5G C17 C18 SING N N 38 B5G C19 C18 SING N N 39 B5G C4 H1 SING N N 40 B5G C4 H2 SING N N 41 B5G C6 H3 SING N N 42 B5G C6 H4 SING N N 43 B5G C10 H5 SING N N 44 B5G C3 H6 SING N N 45 B5G C3 H7 SING N N 46 B5G C9 H9 SING N N 47 B5G C12 H10 SING N N 48 B5G C27 H11 SING N N 49 B5G C27 H12 SING N N 50 B5G C27 H13 SING N N 51 B5G C8 H14 SING N N 52 B5G C15 H15 SING N N 53 B5G C17 H16 SING N N 54 B5G C17 H17 SING N N 55 B5G C18 H18 SING N N 56 B5G C18 H19 SING N N 57 B5G C19 H20 SING N N 58 B5G C19 H21 SING N N 59 B5G N22 H22 SING N N 60 B5G N23 H23 SING N N 61 B5G C29 H24 SING N N 62 B5G C31 H25 SING N N 63 B5G C32 H26 SING N N 64 B5G C33 H27 SING N N 65 # 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 B5G SMILES ACDLabs 12.01 "C1Cc5c(CN1C)sc(NC(c2cccc(c2)C4CCCN4C(Nc3cc(C#N)ccc3)=O)=O)n5" B5G InChI InChI 1.03 "InChI=1S/C26H26N6O2S/c1-31-12-10-21-23(16-31)35-25(29-21)30-24(33)19-7-3-6-18(14-19)22-9-4-11-32(22)26(34)28-20-8-2-5-17(13-20)15-27/h2-3,5-8,13-14,22H,4,9-12,16H2,1H3,(H,28,34)(H,29,30,33)/t22-/m1/s1" B5G InChIKey InChI 1.03 WSCPCHMPNPSKDY-JOCHJYFZSA-N B5G SMILES_CANONICAL CACTVS 3.385 "CN1CCc2nc(NC(=O)c3cccc(c3)[C@H]4CCCN4C(=O)Nc5cccc(c5)C#N)sc2C1" B5G SMILES CACTVS 3.385 "CN1CCc2nc(NC(=O)c3cccc(c3)[CH]4CCCN4C(=O)Nc5cccc(c5)C#N)sc2C1" B5G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCc2c(sc(n2)NC(=O)c3cccc(c3)[C@H]4CCCN4C(=O)Nc5cccc(c5)C#N)C1" B5G SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCc2c(sc(n2)NC(=O)c3cccc(c3)C4CCCN4C(=O)Nc5cccc(c5)C#N)C1" # 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 B5G "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-N-(3-cyanophenyl)-2-{3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}pyrrolidine-1-carboxamide" B5G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-~{N}-(3-cyanophenyl)-2-[3-[(5-methyl-6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-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 B5G "Create component" 2017-08-01 RCSB B5G "Initial release" 2018-08-01 RCSB #