data_R2Y # _chem_comp.id R2Y _chem_comp.name "N-cyclohexyl-D-leucyl-N-[(1-aminoisoquinolin-6-yl)methyl]-4,4-difluoro-L-prolinamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H37 F2 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-28 _chem_comp.pdbx_modified_date 2020-05-01 _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 501.612 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R2Y _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 6VLU _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 R2Y C5 C1 C 0 1 Y N N -7.724 -10.514 12.419 -6.376 -1.388 2.081 C5 R2Y 1 R2Y C13 C2 C 0 1 Y N N -6.123 -12.336 12.320 -6.696 -0.351 -0.089 C13 R2Y 2 R2Y C16 C3 C 0 1 Y N N -6.890 -14.553 11.709 -4.856 -0.094 -1.589 C16 R2Y 3 R2Y C14 C4 C 0 1 Y N N -5.850 -13.706 12.079 -6.181 0.077 -1.319 C14 R2Y 4 R2Y C3 C5 C 0 1 Y N N -8.477 -12.732 11.793 -4.470 -1.106 0.550 C3 R2Y 5 R2Y C4 C6 C 0 1 Y N N -7.450 -11.865 12.177 -5.830 -0.956 0.856 C4 R2Y 6 R2Y C15 C7 C 0 1 N N N -9.306 -15.013 11.158 -2.541 -0.842 -0.987 C15 R2Y 7 R2Y C18 C8 C 0 1 Y N N -8.197 -14.083 11.569 -4.001 -0.669 -0.652 C18 R2Y 8 R2Y O68 O1 O 0 1 N N N -8.046 -17.257 9.960 0.115 -0.502 -1.297 O68 R2Y 9 R2Y C63 C9 C 0 1 N N N -8.574 -16.389 9.254 -0.470 0.423 -0.774 C63 R2Y 10 R2Y C57 C10 C 0 1 N N S -8.538 -16.396 7.714 0.293 1.651 -0.348 C57 R2Y 11 R2Y C58 C11 C 0 1 N N N -9.528 -17.404 7.137 0.393 2.657 -1.522 C58 R2Y 12 R2Y C70 C12 C 0 1 N N N -8.724 -18.043 6.035 1.659 3.464 -1.133 C70 R2Y 13 R2Y F1 F1 F 0 1 N N N -8.801 -17.248 4.939 1.343 4.474 -0.217 F1 R2Y 14 R2Y F2 F2 F 0 1 N N N -9.219 -19.262 5.732 2.271 4.001 -2.271 F2 R2Y 15 R2Y C62 C13 C 0 1 N N N -7.293 -18.060 6.532 2.562 2.397 -0.479 C62 R2Y 16 R2Y N56 N1 N 0 1 N N N -7.190 -16.828 7.312 1.689 1.303 -0.026 N56 R2Y 17 R2Y C71 C14 C 0 1 N N N -6.073 -16.128 7.705 2.098 0.170 0.579 C71 R2Y 18 R2Y C41 C15 C 0 1 N N R -4.684 -16.647 7.307 3.552 -0.013 0.932 C41 R2Y 19 R2Y N43 N2 N 0 1 N N N -3.856 -16.793 8.584 3.842 -1.445 1.086 N43 R2Y 20 R2Y C46 C16 C 0 1 N N N -4.532 -17.425 9.797 4.101 -2.072 -0.217 C46 R2Y 21 R2Y C47 C17 C 0 1 N N N -3.736 -17.111 11.057 3.746 -3.559 -0.146 C47 R2Y 22 R2Y C49 C18 C 0 1 N N N -4.242 -17.882 12.276 4.016 -4.213 -1.503 C49 R2Y 23 R2Y C51 C19 C 0 1 N N N -4.299 -19.384 12.017 5.496 -4.058 -1.858 C51 R2Y 24 R2Y C53 C20 C 0 1 N N N -5.216 -19.645 10.832 5.851 -2.571 -1.929 C53 R2Y 25 R2Y C55 C21 C 0 1 N N N -4.674 -18.935 9.583 5.581 -1.918 -0.572 C55 R2Y 26 R2Y C38 C22 C 0 1 N N N -4.054 -15.634 6.335 3.853 0.713 2.244 C38 R2Y 27 R2Y C60 C23 C 0 1 N N N -2.608 -15.876 5.866 5.358 0.665 2.520 C60 R2Y 28 R2Y C61 C24 C 0 1 N N N -2.456 -17.153 5.039 6.097 1.474 1.452 C61 R2Y 29 R2Y C69 C25 C 0 1 N N N -2.147 -14.670 5.028 5.643 1.260 3.900 C69 R2Y 30 R2Y O44 O2 O 0 1 N N N -6.126 -15.089 8.399 1.296 -0.701 0.840 O44 R2Y 31 R2Y N69 N3 N 0 1 N N N -9.213 -15.282 9.741 -1.800 0.352 -0.573 N69 R2Y 32 R2Y C7 C26 C 0 1 Y N N -6.694 -9.676 12.811 -7.705 -1.208 2.307 C7 R2Y 33 R2Y N9 N4 N 0 1 Y N N -5.415 -10.095 12.938 -8.499 -0.635 1.412 N9 R2Y 34 R2Y C11 C27 C 0 1 Y N N -5.150 -11.395 12.699 -8.061 -0.200 0.246 C11 R2Y 35 R2Y N12 N5 N 0 1 N N N -3.838 -11.746 12.871 -8.936 0.385 -0.652 N12 R2Y 36 R2Y H1 H1 H 0 1 N N N -8.727 -10.130 12.301 -5.750 -1.857 2.826 H1 R2Y 37 R2Y H2 H2 H 0 1 N N N -6.682 -15.597 11.526 -4.459 0.236 -2.538 H2 R2Y 38 R2Y H3 H3 H 0 1 N N N -4.845 -14.088 12.182 -6.829 0.539 -2.049 H3 R2Y 39 R2Y H4 H4 H 0 1 N N N -9.483 -12.359 11.670 -3.800 -1.565 1.262 H4 R2Y 40 R2Y H5 H5 H 0 1 N N N -10.277 -14.545 11.379 -2.149 -1.713 -0.461 H5 R2Y 41 R2Y H6 H6 H 0 1 N N N -9.218 -15.957 11.716 -2.429 -0.985 -2.061 H6 R2Y 42 R2Y H7 H7 H 0 1 N N N -8.757 -15.389 7.330 -0.190 2.117 0.511 H7 R2Y 43 R2Y H8 H8 H 0 1 N N N -10.422 -16.902 6.739 0.536 2.138 -2.470 H8 R2Y 44 R2Y H9 H9 H 0 1 N N N -9.829 -18.145 7.892 -0.486 3.301 -1.560 H9 R2Y 45 R2Y H10 H10 H 0 1 N N N -7.106 -18.942 7.162 3.281 2.022 -1.208 H10 R2Y 46 R2Y H11 H11 H 0 1 N N N -6.584 -18.054 5.691 3.087 2.828 0.374 H11 R2Y 47 R2Y H12 H12 H 0 1 N N N -4.781 -17.624 6.812 4.173 0.400 0.137 H12 R2Y 48 R2Y H13 H13 H 0 1 N N N -3.058 -17.353 8.361 4.614 -1.591 1.718 H13 R2Y 49 R2Y H15 H15 H 0 1 N N N -5.538 -16.992 9.901 3.491 -1.589 -0.981 H15 R2Y 50 R2Y H16 H16 H 0 1 N N N -2.683 -17.376 10.884 4.355 -4.042 0.618 H16 R2Y 51 R2Y H17 H17 H 0 1 N N N -3.814 -16.033 11.264 2.691 -3.669 0.107 H17 R2Y 52 R2Y H18 H18 H 0 1 N N N -3.565 -17.693 13.122 3.763 -5.272 -1.452 H18 R2Y 53 R2Y H19 H19 H 0 1 N N N -5.252 -17.526 12.527 3.407 -3.730 -2.267 H19 R2Y 54 R2Y H20 H20 H 0 1 N N N -4.691 -19.898 12.907 6.105 -4.541 -1.094 H20 R2Y 55 R2Y H21 H21 H 0 1 N N N -3.289 -19.759 11.792 5.688 -4.524 -2.825 H21 R2Y 56 R2Y H22 H22 H 0 1 N N N -6.223 -19.264 11.059 6.905 -2.461 -2.182 H22 R2Y 57 R2Y H23 H23 H 0 1 N N N -5.267 -20.727 10.642 5.241 -2.088 -2.693 H23 R2Y 58 R2Y H24 H24 H 0 1 N N N -5.366 -19.111 8.746 5.833 -0.858 -0.623 H24 R2Y 59 R2Y H25 H25 H 0 1 N N N -3.687 -19.353 9.337 6.190 -2.401 0.192 H25 R2Y 60 R2Y H26 H26 H 0 1 N N N -4.076 -14.651 6.829 3.531 1.751 2.168 H26 R2Y 61 R2Y H27 H27 H 0 1 N N N -4.688 -15.607 5.436 3.319 0.225 3.060 H27 R2Y 62 R2Y H28 H28 H 0 1 N N N -1.962 -15.953 6.753 5.699 -0.370 2.492 H28 R2Y 63 R2Y H29 H29 H 0 1 N N N -2.785 -18.017 5.635 5.894 1.050 0.469 H29 R2Y 64 R2Y H30 H30 H 0 1 N N N -3.073 -17.077 4.131 5.755 2.509 1.479 H30 R2Y 65 R2Y H31 H31 H 0 1 N N N -1.401 -17.283 4.756 7.169 1.440 1.648 H31 R2Y 66 R2Y H32 H32 H 0 1 N N N -2.255 -13.749 5.620 5.116 0.684 4.660 H32 R2Y 67 R2Y H33 H33 H 0 1 N N N -1.092 -14.802 4.745 6.715 1.226 4.096 H33 R2Y 68 R2Y H34 H34 H 0 1 N N N -2.764 -14.597 4.120 5.301 2.295 3.927 H34 R2Y 69 R2Y H35 H35 H 0 1 N N N -9.628 -14.639 9.097 -2.268 1.092 -0.154 H35 R2Y 70 R2Y H36 H36 H 0 1 N N N -6.922 -8.642 13.025 -8.127 -1.543 3.243 H36 R2Y 71 R2Y H37 H37 H 0 1 N N N -3.311 -10.943 13.150 -8.614 0.694 -1.513 H37 R2Y 72 R2Y H38 H38 H 0 1 N N N -3.771 -12.450 13.578 -9.873 0.488 -0.420 H38 R2Y 73 # # 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 R2Y F1 C70 SING N N 1 R2Y C69 C60 SING N N 2 R2Y C61 C60 SING N N 3 R2Y F2 C70 SING N N 4 R2Y C60 C38 SING N N 5 R2Y C70 C62 SING N N 6 R2Y C70 C58 SING N N 7 R2Y C38 C41 SING N N 8 R2Y C62 N56 SING N N 9 R2Y C58 C57 SING N N 10 R2Y C41 C71 SING N N 11 R2Y C41 N43 SING N N 12 R2Y N56 C71 SING N N 13 R2Y N56 C57 SING N N 14 R2Y C71 O44 DOUB N N 15 R2Y C57 C63 SING N N 16 R2Y N43 C46 SING N N 17 R2Y C63 N69 SING N N 18 R2Y C63 O68 DOUB N N 19 R2Y C55 C46 SING N N 20 R2Y C55 C53 SING N N 21 R2Y N69 C15 SING N N 22 R2Y C46 C47 SING N N 23 R2Y C53 C51 SING N N 24 R2Y C47 C49 SING N N 25 R2Y C15 C18 SING N N 26 R2Y C18 C16 DOUB Y N 27 R2Y C18 C3 SING Y N 28 R2Y C16 C14 SING Y N 29 R2Y C3 C4 DOUB Y N 30 R2Y C51 C49 SING N N 31 R2Y C14 C13 DOUB Y N 32 R2Y C4 C13 SING Y N 33 R2Y C4 C5 SING Y N 34 R2Y C13 C11 SING Y N 35 R2Y C5 C7 DOUB Y N 36 R2Y C11 N12 SING N N 37 R2Y C11 N9 DOUB Y N 38 R2Y C7 N9 SING Y N 39 R2Y C5 H1 SING N N 40 R2Y C16 H2 SING N N 41 R2Y C14 H3 SING N N 42 R2Y C3 H4 SING N N 43 R2Y C15 H5 SING N N 44 R2Y C15 H6 SING N N 45 R2Y C57 H7 SING N N 46 R2Y C58 H8 SING N N 47 R2Y C58 H9 SING N N 48 R2Y C62 H10 SING N N 49 R2Y C62 H11 SING N N 50 R2Y C41 H12 SING N N 51 R2Y N43 H13 SING N N 52 R2Y C46 H15 SING N N 53 R2Y C47 H16 SING N N 54 R2Y C47 H17 SING N N 55 R2Y C49 H18 SING N N 56 R2Y C49 H19 SING N N 57 R2Y C51 H20 SING N N 58 R2Y C51 H21 SING N N 59 R2Y C53 H22 SING N N 60 R2Y C53 H23 SING N N 61 R2Y C55 H24 SING N N 62 R2Y C55 H25 SING N N 63 R2Y C38 H26 SING N N 64 R2Y C38 H27 SING N N 65 R2Y C60 H28 SING N N 66 R2Y C61 H29 SING N N 67 R2Y C61 H30 SING N N 68 R2Y C61 H31 SING N N 69 R2Y C69 H32 SING N N 70 R2Y C69 H33 SING N N 71 R2Y C69 H34 SING N N 72 R2Y N69 H35 SING N N 73 R2Y C7 H36 SING N N 74 R2Y N12 H37 SING N N 75 R2Y N12 H38 SING N N 76 # # 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 R2Y SMILES ACDLabs 12.01 "c1cnc(c2ccc(cc12)CNC(=O)C3CC(CN3C(=O)C(NC4CCCCC4)CC(C)C)(F)F)N" R2Y InChI InChI 1.03 "InChI=1S/C27H37F2N5O2/c1-17(2)12-22(33-20-6-4-3-5-7-20)26(36)34-16-27(28,29)14-23(34)25(35)32-15-18-8-9-21-19(13-18)10-11-31-24(21)30/h8-11,13,17,20,22-23,33H,3-7,12,14-16H2,1-2H3,(H2,30,31)(H,32,35)/t22-,23+/m1/s1" R2Y InChIKey InChI 1.03 COYOMWYNPNKVLE-PKTZIBPZSA-N R2Y SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@@H](NC1CCCCC1)C(=O)N2CC(F)(F)C[C@H]2C(=O)NCc3ccc4c(N)nccc4c3" R2Y SMILES CACTVS 3.385 "CC(C)C[CH](NC1CCCCC1)C(=O)N2CC(F)(F)C[CH]2C(=O)NCc3ccc4c(N)nccc4c3" R2Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@H](C(=O)N1CC(C[C@H]1C(=O)NCc2ccc3c(c2)ccnc3N)(F)F)NC4CCCCC4" R2Y SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)N1CC(CC1C(=O)NCc2ccc3c(c2)ccnc3N)(F)F)NC4CCCCC4" # # 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 R2Y "SYSTEMATIC NAME" ACDLabs 12.01 "N-cyclohexyl-D-leucyl-N-[(1-aminoisoquinolin-6-yl)methyl]-4,4-difluoro-L-prolinamide" R2Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-~{N}-[(1-azanylisoquinolin-6-yl)methyl]-1-[(2~{R})-2-(cyclohexylamino)-4-methyl-pentanoyl]-4,4-bis(fluoranyl)pyrrolidine-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 R2Y "Create component" 2020-01-28 RCSB R2Y "Initial release" 2020-05-06 RCSB ##