data_B4Y # _chem_comp.id B4Y _chem_comp.name "(2R)-N-(3-cyanophenyl)-2-(3-{[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl}phenyl)pyrrolidine-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H30 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 514.642 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B4Y _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 5WNG _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 B4Y N1 N1 N 0 1 Y N N -18.142 -8.085 41.040 -3.959 0.302 -0.412 N1 B4Y 1 B4Y C2 C1 C 0 1 Y N N -16.930 -8.508 40.866 -3.525 0.370 0.803 C2 B4Y 2 B4Y S3 S1 S 0 1 Y N N -16.902 -10.211 40.916 -4.773 -0.042 1.896 S3 B4Y 3 B4Y C4 C2 C 0 1 Y N N -18.638 -10.258 41.186 -5.878 -0.299 0.553 C4 B4Y 4 B4Y C5 C3 C 0 1 Y N N -19.093 -8.986 41.236 -5.224 -0.056 -0.596 C5 B4Y 5 B4Y C6 C4 C 0 1 N N N -20.565 -8.643 41.453 -5.885 -0.182 -1.961 C6 B4Y 6 B4Y C7 C5 C 0 1 N N N -21.273 -9.842 42.100 -7.404 -0.174 -1.774 C7 B4Y 7 B4Y C8 C6 C 0 1 N N S -20.987 -11.142 41.313 -7.792 -1.211 -0.717 C8 B4Y 8 B4Y C9 C7 C 0 1 N N N -19.483 -11.507 41.368 -7.324 -0.723 0.658 C9 B4Y 9 B4Y N10 N2 N 0 1 N N N -21.848 -12.280 41.742 -9.251 -1.382 -0.707 N10 B4Y 10 B4Y C11 C8 C 0 1 N N R -13.093 -3.844 42.748 3.293 2.427 -1.056 C11 B4Y 11 B4Y C12 C9 C 0 1 Y N N -12.786 -4.951 41.755 2.274 2.083 -0.001 C12 B4Y 12 B4Y C13 C10 C 0 1 Y N N -11.571 -5.036 41.062 2.626 2.122 1.337 C13 B4Y 13 B4Y C14 C11 C 0 1 Y N N -11.319 -6.075 40.168 1.696 1.808 2.312 C14 B4Y 14 B4Y C15 C12 C 0 1 Y N N -12.281 -7.057 39.970 0.411 1.454 1.957 C15 B4Y 15 B4Y C16 C13 C 0 1 Y N N -13.505 -6.995 40.668 0.050 1.413 0.609 C16 B4Y 16 B4Y C17 C14 C 0 1 Y N N -13.745 -5.934 41.557 0.991 1.736 -0.370 C17 B4Y 17 B4Y C18 C15 C 0 1 N N N -14.552 -8.025 40.478 -1.325 1.033 0.221 C18 B4Y 18 B4Y N19 N3 N 0 1 N N N -15.847 -7.662 40.642 -2.233 0.727 1.168 N19 B4Y 19 B4Y O20 O1 O 0 1 N N N -14.223 -9.163 40.197 -1.637 0.998 -0.954 O20 B4Y 20 B4Y C21 C16 C 0 1 N N N -11.395 -3.881 44.461 4.945 4.161 -1.409 C21 B4Y 21 B4Y C22 C17 C 0 1 N N N -11.287 -2.559 43.655 5.544 3.039 -0.525 C22 B4Y 22 B4Y N23 N4 N 0 1 N N N -12.302 -2.608 42.577 4.613 1.906 -0.671 N23 B4Y 23 B4Y C24 C18 C 0 1 N N N -12.507 -1.635 41.647 4.919 0.607 -0.481 C24 B4Y 24 B4Y N25 N5 N 0 1 N N N -11.685 -0.548 41.641 6.171 0.255 -0.127 N25 B4Y 25 B4Y O26 O2 O 0 1 N N N -13.391 -1.769 40.811 4.067 -0.247 -0.629 O26 B4Y 26 B4Y C27 C19 C 0 1 Y N N -11.714 0.569 40.786 6.466 -1.082 0.165 C27 B4Y 27 B4Y C28 C20 C 0 1 Y N N -10.618 1.433 40.824 5.836 -2.099 -0.535 C28 B4Y 28 B4Y C29 C21 C 0 1 Y N N -10.603 2.588 40.026 6.134 -3.430 -0.241 C29 B4Y 29 B4Y C30 C22 C 0 1 Y N N -11.707 2.901 39.217 7.066 -3.728 0.756 C30 B4Y 30 B4Y C31 C23 C 0 1 Y N N -12.816 2.063 39.212 7.688 -2.708 1.445 C31 B4Y 31 B4Y C32 C24 C 0 1 Y N N -12.819 0.905 39.982 7.396 -1.389 1.150 C32 B4Y 32 B4Y C33 C25 C 0 1 N N N -9.467 3.446 40.054 5.486 -4.487 -0.958 C33 B4Y 33 B4Y N34 N6 N 0 1 N N N -8.567 4.133 40.074 4.972 -5.325 -1.527 N34 B4Y 34 B4Y C35 C26 C 0 1 N N N -12.862 -4.313 44.199 3.424 3.959 -1.180 C35 B4Y 35 B4Y C36 C27 C 0 1 N N N -21.565 -12.889 43.059 -9.651 -2.448 0.220 C36 B4Y 36 B4Y C37 C28 C 0 1 N N N -23.292 -12.030 41.563 -9.927 -0.119 -0.380 C37 B4Y 37 B4Y H1 H1 H 0 1 N N N -20.645 -7.768 42.114 -5.589 0.658 -2.589 H1 B4Y 38 B4Y H2 H2 H 0 1 N N N -21.036 -8.416 40.485 -5.579 -1.117 -2.430 H2 B4Y 39 B4Y H3 H3 H 0 1 N N N -22.357 -9.658 42.109 -7.724 0.816 -1.447 H3 B4Y 40 B4Y H4 H4 H 0 1 N N N -20.912 -9.959 43.132 -7.887 -0.419 -2.719 H4 B4Y 41 B4Y H5 H5 H 0 1 N N N -21.222 -10.932 40.259 -7.315 -2.164 -0.947 H5 B4Y 42 B4Y H6 H6 H 0 1 N N N -19.252 -12.223 40.565 -7.417 -1.529 1.385 H6 B4Y 43 B4Y H7 H7 H 0 1 N N N -19.254 -11.963 42.343 -7.932 0.126 0.970 H7 B4Y 44 B4Y H9 H9 H 0 1 N N N -14.158 -3.589 42.648 2.992 2.002 -2.014 H9 B4Y 45 B4Y H10 H10 H 0 1 N N N -10.815 -4.282 41.224 3.631 2.398 1.620 H10 B4Y 46 B4Y H11 H11 H 0 1 N N N -10.382 -6.116 39.633 1.977 1.840 3.355 H11 B4Y 47 B4Y H12 H12 H 0 1 N N N -12.092 -7.868 39.282 -0.313 1.208 2.719 H12 B4Y 48 B4Y H13 H13 H 0 1 N N N -14.683 -5.883 42.090 0.717 1.706 -1.414 H13 B4Y 49 B4Y H14 H14 H 0 1 N N N -16.046 -6.683 40.597 -1.984 0.754 2.106 H14 B4Y 50 B4Y H15 H15 H 0 1 N N N -10.686 -4.634 44.087 5.266 5.143 -1.064 H15 B4Y 51 B4Y H16 H16 H 0 1 N N N -11.216 -3.709 45.533 5.206 4.013 -2.457 H16 B4Y 52 B4Y H17 H17 H 0 1 N N N -10.281 -2.466 43.219 6.536 2.762 -0.883 H17 B4Y 53 B4Y H18 H18 H 0 1 N N N -11.481 -1.700 44.315 5.593 3.361 0.515 H18 B4Y 54 B4Y H19 H19 H 0 1 N N N -10.966 -0.544 42.336 6.867 0.928 -0.074 H19 B4Y 55 B4Y H20 H20 H 0 1 N N N -9.780 1.212 41.469 5.115 -1.862 -1.304 H20 B4Y 56 B4Y H21 H21 H 0 1 N N N -11.695 3.788 38.602 7.300 -4.757 0.987 H21 B4Y 57 B4Y H22 H22 H 0 1 N N N -13.677 2.312 38.609 8.408 -2.940 2.216 H22 B4Y 58 B4Y H23 H23 H 0 1 N N N -13.681 0.255 39.963 7.887 -0.595 1.694 H23 B4Y 59 B4Y H24 H24 H 0 1 N N N -13.554 -3.813 44.893 2.854 4.327 -2.033 H24 B4Y 60 B4Y H25 H25 H 0 1 N N N -12.977 -5.403 44.288 3.105 4.449 -0.261 H25 B4Y 61 B4Y H26 H26 H 0 1 N N N -22.273 -13.711 43.243 -9.322 -2.195 1.228 H26 B4Y 62 B4Y H27 H27 H 0 1 N N N -20.537 -13.281 43.068 -10.736 -2.553 0.208 H27 B4Y 63 B4Y H28 H28 H 0 1 N N N -21.674 -12.128 43.846 -9.191 -3.388 -0.086 H28 B4Y 64 B4Y H29 H29 H 0 1 N N N -23.861 -12.909 41.899 -9.667 0.635 -1.123 H29 B4Y 65 B4Y H30 H30 H 0 1 N N N -23.588 -11.152 42.156 -11.006 -0.273 -0.380 H30 B4Y 66 B4Y H31 H31 H 0 1 N N N -23.502 -11.842 40.500 -9.608 0.219 0.606 H31 B4Y 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 B4Y C31 C30 DOUB Y N 1 B4Y C31 C32 SING Y N 2 B4Y C30 C29 SING Y N 3 B4Y C15 C14 DOUB Y N 4 B4Y C15 C16 SING Y N 5 B4Y C32 C27 DOUB Y N 6 B4Y C29 C33 SING N N 7 B4Y C29 C28 DOUB Y N 8 B4Y C33 N34 TRIP N N 9 B4Y C14 C13 SING Y N 10 B4Y O20 C18 DOUB N N 11 B4Y C18 N19 SING N N 12 B4Y C18 C16 SING N N 13 B4Y N19 C2 SING N N 14 B4Y C16 C17 DOUB Y N 15 B4Y C27 C28 SING Y N 16 B4Y C27 N25 SING N N 17 B4Y O26 C24 DOUB N N 18 B4Y C2 S3 SING Y N 19 B4Y C2 N1 DOUB Y N 20 B4Y S3 C4 SING Y N 21 B4Y N1 C5 SING Y N 22 B4Y C13 C12 DOUB Y N 23 B4Y C4 C5 DOUB Y N 24 B4Y C4 C9 SING N N 25 B4Y C5 C6 SING N N 26 B4Y C8 C9 SING N N 27 B4Y C8 N10 SING N N 28 B4Y C8 C7 SING N N 29 B4Y C6 C7 SING N N 30 B4Y C17 C12 SING Y N 31 B4Y C37 N10 SING N N 32 B4Y N25 C24 SING N N 33 B4Y C24 N23 SING N N 34 B4Y N10 C36 SING N N 35 B4Y C12 C11 SING N N 36 B4Y N23 C11 SING N N 37 B4Y N23 C22 SING N N 38 B4Y C11 C35 SING N N 39 B4Y C22 C21 SING N N 40 B4Y C35 C21 SING N N 41 B4Y C6 H1 SING N N 42 B4Y C6 H2 SING N N 43 B4Y C7 H3 SING N N 44 B4Y C7 H4 SING N N 45 B4Y C8 H5 SING N N 46 B4Y C9 H6 SING N N 47 B4Y C9 H7 SING N N 48 B4Y C11 H9 SING N N 49 B4Y C13 H10 SING N N 50 B4Y C14 H11 SING N N 51 B4Y C15 H12 SING N N 52 B4Y C17 H13 SING N N 53 B4Y N19 H14 SING N N 54 B4Y C21 H15 SING N N 55 B4Y C21 H16 SING N N 56 B4Y C22 H17 SING N N 57 B4Y C22 H18 SING N N 58 B4Y N25 H19 SING N N 59 B4Y C28 H20 SING N N 60 B4Y C30 H21 SING N N 61 B4Y C31 H22 SING N N 62 B4Y C32 H23 SING N N 63 B4Y C35 H24 SING N N 64 B4Y C35 H25 SING N N 65 B4Y C36 H26 SING N N 66 B4Y C36 H27 SING N N 67 B4Y C36 H28 SING N N 68 B4Y C37 H29 SING N N 69 B4Y C37 H30 SING N N 70 B4Y C37 H31 SING N N 71 # 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 B4Y SMILES ACDLabs 12.01 "n1c5c(sc1NC(c4cccc(C2CCCN2C(Nc3cc(C#N)ccc3)=O)c4)=O)CC(CC5)N(C)C" B4Y InChI InChI 1.03 "InChI=1S/C28H30N6O2S/c1-33(2)22-11-12-23-25(16-22)37-27(31-23)32-26(35)20-8-4-7-19(15-20)24-10-5-13-34(24)28(36)30-21-9-3-6-18(14-21)17-29/h3-4,6-9,14-15,22,24H,5,10-13,16H2,1-2H3,(H,30,36)(H,31,32,35)/t22-,24+/m0/s1" B4Y InChIKey InChI 1.03 HOQOXPZIFORKKX-LADGPHEKSA-N B4Y SMILES_CANONICAL CACTVS 3.385 "CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(c3)[C@H]4CCCN4C(=O)Nc5cccc(c5)C#N)sc2C1" B4Y SMILES CACTVS 3.385 "CN(C)[CH]1CCc2nc(NC(=O)c3cccc(c3)[CH]4CCCN4C(=O)Nc5cccc(c5)C#N)sc2C1" B4Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)[C@H]1CCc2c(sc(n2)NC(=O)c3cccc(c3)[C@H]4CCCN4C(=O)Nc5cccc(c5)C#N)C1" B4Y SMILES "OpenEye OEToolkits" 2.0.6 "CN(C)C1CCc2c(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 B4Y "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-N-(3-cyanophenyl)-2-(3-{[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl}phenyl)pyrrolidine-1-carboxamide" B4Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-~{N}-(3-cyanophenyl)-2-[3-[[(6~{S})-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-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 B4Y "Create component" 2017-08-01 RCSB B4Y "Initial release" 2018-08-01 RCSB #