data_C6A # _chem_comp.id C6A _chem_comp.name "N-[(2S,3R)-4-{[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H38 F2 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-08 _chem_comp.pdbx_modified_date 2012-03-23 _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 500.620 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C6A _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 3QI1 _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 C6A C1 C1 C 0 1 Y N N 11.865 -14.475 8.351 -5.159 -0.006 -0.991 C1 C6A 1 C6A C2 C2 C 0 1 Y N N 12.184 -15.213 9.512 -4.732 -1.065 -0.212 C2 C6A 2 C6A C3 C3 C 0 1 Y N N 11.098 -15.924 10.131 -5.497 -1.491 0.857 C3 C6A 3 C6A C4 C4 C 0 1 Y N N 9.809 -15.822 9.599 -6.693 -0.857 1.149 C4 C6A 4 C6A C5 C5 C 0 1 Y N N 9.537 -15.065 8.459 -7.121 0.204 0.370 C5 C6A 5 C6A C6 C6 C 0 1 Y N N 10.556 -14.387 7.858 -6.351 0.633 -0.697 C6 C6A 6 C6A F7 F7 F 0 1 N N N 10.295 -13.673 6.743 -6.768 1.668 -1.458 F7 C6A 7 C6A F8 F8 F 0 1 N N N 8.848 -16.524 10.278 -7.441 -1.273 2.194 F8 C6A 8 C6A C9 C9 C 0 1 N N N 13.584 -15.370 10.086 -3.431 -1.757 -0.529 C9 C6A 9 C6A C10 C10 C 0 1 N N S 14.374 -16.089 8.942 -2.291 -1.072 0.229 C10 C6A 10 C6A C11 C11 C 0 1 N N R 15.773 -16.412 9.416 -0.992 -1.848 0.007 C11 C6A 11 C6A C12 C12 C 0 1 N N N 16.638 -17.124 8.334 0.147 -1.164 0.765 C12 C6A 12 C6A N13 N13 N 0 1 N N N 18.099 -17.082 8.744 1.416 -1.838 0.456 N13 C6A 13 C6A C14 C14 C 0 1 N N S 19.214 -17.159 7.755 2.535 -1.206 1.167 C14 C6A 14 C6A C15 C15 C 0 1 Y N N 19.052 -16.109 6.662 3.037 -0.030 0.369 C15 C6A 15 C6A C16 C16 C 0 1 Y N N 19.051 -16.369 5.204 4.193 -0.113 -0.387 C16 C6A 16 C6A O17 O17 O 0 1 N N N 19.206 -17.702 4.840 4.932 -1.251 -0.443 O17 C6A 17 C6A C18 C18 C 0 1 N N R 19.933 -18.554 5.786 4.318 -2.468 -0.016 C18 C6A 18 C6A C19 C19 C 0 1 N N N 19.195 -18.577 7.128 3.663 -2.225 1.349 C19 C6A 19 C6A C20 C20 C 0 1 Y N N 18.898 -14.751 7.012 2.318 1.153 0.401 C20 C6A 20 C6A C21 C21 C 0 1 Y N N 18.768 -13.734 6.021 2.747 2.250 -0.320 C21 C6A 21 C6A C22 C22 C 0 1 Y N N 18.747 -14.031 4.682 3.901 2.169 -1.079 C22 C6A 22 C6A C23 C23 C 0 1 Y N N 18.892 -15.342 4.269 4.622 0.993 -1.114 C23 C6A 23 C6A C24 C24 C 0 1 N N N 18.658 -12.289 6.492 1.959 3.534 -0.280 C24 C6A 24 C6A C25 C25 C 0 1 N N N 20.036 -11.624 6.583 2.469 4.409 0.866 C25 C6A 25 C6A C26 C26 C 0 1 N N N 19.819 -10.161 6.901 3.949 4.726 0.647 C26 C6A 26 C6A C27 C27 C 0 1 N N N 20.722 -11.593 5.194 1.669 5.713 0.906 C27 C6A 27 C6A C28 C28 C 0 1 N N N 20.909 -12.123 7.726 2.297 3.665 2.192 C28 C6A 28 C6A C29 C29 C 0 1 N N N 21.359 -18.107 6.026 5.377 -3.564 0.108 C29 C6A 29 C6A C30 C30 C 0 1 N N N 22.312 -18.718 4.951 6.844 -3.149 -0.027 C30 C6A 30 C6A C31 C31 C 0 1 N N N 22.365 -19.190 6.395 6.164 -3.933 -1.151 C31 C6A 31 C6A O32 O32 O 0 1 N N N 16.504 -15.198 9.740 -1.148 -3.185 0.486 O32 C6A 32 C6A N33 N33 N 0 1 N N N 13.695 -17.322 8.518 -2.132 0.299 -0.263 N33 C6A 33 C6A C34 C34 C 0 1 N N N 13.456 -17.538 7.228 -1.839 0.519 -1.559 C34 C6A 34 C6A C35 C35 C 0 1 N N N 12.632 -18.803 7.038 -1.674 1.929 -2.066 C35 C6A 35 C6A O36 O36 O 0 1 N N N 13.849 -16.851 6.233 -1.707 -0.417 -2.319 O36 C6A 36 C6A H1 H1 H 0 1 N N N 12.656 -13.961 7.825 -4.560 0.325 -1.826 H1 C6A 37 C6A H3 H3 H 0 1 N N N 11.277 -16.535 11.004 -5.162 -2.319 1.465 H3 C6A 38 C6A H5 H5 H 0 1 N N N 8.535 -15.017 8.059 -8.054 0.700 0.597 H5 C6A 39 C6A H9 H9 H 0 1 N N N 14.030 -14.395 10.332 -3.492 -2.802 -0.227 H9 C6A 40 C6A H9A H9A H 0 1 N N N 13.576 -15.970 11.008 -3.240 -1.699 -1.600 H9A C6A 41 C6A H10 H10 H 0 1 N N N 14.421 -15.411 8.077 -2.524 -1.051 1.294 H10 C6A 42 C6A H11 H11 H 0 1 N N N 15.626 -17.068 10.287 -0.759 -1.869 -1.058 H11 C6A 43 C6A H12 H12 H 0 1 N N N 16.315 -18.171 8.237 0.208 -0.119 0.462 H12 C6A 44 C6A H12A H12A H 0 0 N N N 16.513 -16.611 7.369 -0.043 -1.222 1.836 H12A C6A 45 C6A HN13 HN13 H 0 0 N N N 18.218 -16.204 9.208 1.362 -2.823 0.667 HN13 C6A 46 C6A H14 H14 H 0 1 N N N 20.171 -16.967 8.262 2.195 -0.863 2.145 H14 C6A 47 C6A H18 H18 H 0 1 N N N 19.974 -19.556 5.333 3.560 -2.770 -0.739 H18 C6A 48 C6A H19 H19 H 0 1 N N N 19.693 -19.285 7.808 4.403 -1.833 2.047 H19 C6A 49 C6A H19A H19A H 0 0 N N N 18.154 -18.893 6.968 3.254 -3.160 1.732 H19A C6A 50 C6A H20 H20 H 0 1 N N N 18.878 -14.475 8.056 1.416 1.218 0.992 H20 C6A 51 C6A H22 H22 H 0 1 N N N 18.618 -13.244 3.954 4.237 3.026 -1.644 H22 C6A 52 C6A H23 H23 H 0 1 N N N 18.882 -15.575 3.214 5.522 0.932 -1.707 H23 C6A 53 C6A H24 H24 H 0 1 N N N 18.040 -11.728 5.776 2.082 4.064 -1.225 H24 C6A 54 C6A H24A H24A H 0 0 N N N 18.190 -12.275 7.488 0.905 3.308 -0.124 H24A C6A 55 C6A H26 H26 H 0 1 N N N 20.792 -9.653 6.973 4.072 5.257 -0.297 H26 C6A 56 C6A H26A H26A H 0 0 N N N 19.222 -9.697 6.102 4.312 5.350 1.464 H26A C6A 57 C6A H26B H26B H 0 0 N N N 19.285 -10.069 7.859 4.519 3.798 0.618 H26B C6A 58 C6A H27 H27 H 0 1 N N N 21.708 -11.113 5.282 0.614 5.487 1.062 H27 C6A 59 C6A H27A H27A H 0 0 N N N 20.847 -12.621 4.824 2.031 6.337 1.723 H27A C6A 60 C6A H27B H27B H 0 0 N N N 20.098 -11.023 4.490 1.791 6.244 -0.038 H27B C6A 61 C6A H28 H28 H 0 1 N N N 21.872 -11.592 7.711 2.867 2.736 2.163 H28 C6A 62 C6A H28A H28A H 0 0 N N N 20.401 -11.935 8.684 2.660 4.288 3.009 H28A C6A 63 C6A H28B H28B H 0 0 N N N 21.084 -13.203 7.609 1.242 3.439 2.348 H28B C6A 64 C6A H29 H29 H 0 1 N N N 21.127 -17.120 6.453 5.144 -4.366 0.809 H29 C6A 65 C6A H30 H30 H 0 1 N N N 22.101 -19.260 4.017 7.053 -2.094 -0.205 H30 C6A 66 C6A H30A H30A H 0 0 N N N 23.076 -18.254 4.310 7.575 -3.677 0.584 H30A C6A 67 C6A H31 H31 H 0 1 N N N 23.196 -19.166 7.116 6.448 -4.977 -1.279 H31 C6A 68 C6A H31A H31A H 0 0 N N N 22.200 -20.193 6.816 5.926 -3.394 -2.068 H31A C6A 69 C6A HO32 HO32 H 0 0 N N N 17.378 -15.424 10.035 -1.357 -3.243 1.429 HO32 C6A 70 C6A HN33 HN33 H 0 0 N N N 13.413 -17.998 9.199 -2.237 1.047 0.345 HN33 C6A 71 C6A H35 H35 H 0 1 N N N 12.467 -18.976 5.964 -1.828 2.630 -1.245 H35 C6A 72 C6A H35A H35A H 0 0 N N N 13.171 -19.660 7.469 -0.669 2.056 -2.468 H35A C6A 73 C6A H35B H35B H 0 0 N N N 11.662 -18.688 7.544 -2.407 2.122 -2.849 H35B C6A 74 # 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 C6A C6 C1 DOUB Y N 1 C6A C1 C2 SING Y N 2 C6A C1 H1 SING N N 3 C6A C2 C9 SING N N 4 C6A C2 C3 DOUB Y N 5 C6A C4 C3 SING Y N 6 C6A C3 H3 SING N N 7 C6A C5 C4 DOUB Y N 8 C6A C4 F8 SING N N 9 C6A C6 C5 SING Y N 10 C6A C5 H5 SING N N 11 C6A F7 C6 SING N N 12 C6A C10 C9 SING N N 13 C6A C9 H9 SING N N 14 C6A C9 H9A SING N N 15 C6A N33 C10 SING N N 16 C6A C10 C11 SING N N 17 C6A C10 H10 SING N N 18 C6A C12 C11 SING N N 19 C6A C11 O32 SING N N 20 C6A C11 H11 SING N N 21 C6A C12 N13 SING N N 22 C6A C12 H12 SING N N 23 C6A C12 H12A SING N N 24 C6A C14 N13 SING N N 25 C6A N13 HN13 SING N N 26 C6A C15 C14 SING N N 27 C6A C19 C14 SING N N 28 C6A C14 H14 SING N N 29 C6A C16 C15 DOUB Y N 30 C6A C15 C20 SING Y N 31 C6A C23 C16 SING Y N 32 C6A O17 C16 SING N N 33 C6A O17 C18 SING N N 34 C6A C18 C29 SING N N 35 C6A C18 C19 SING N N 36 C6A C18 H18 SING N N 37 C6A C19 H19 SING N N 38 C6A C19 H19A SING N N 39 C6A C21 C20 DOUB Y N 40 C6A C20 H20 SING N N 41 C6A C22 C21 SING Y N 42 C6A C21 C24 SING N N 43 C6A C23 C22 DOUB Y N 44 C6A C22 H22 SING N N 45 C6A C23 H23 SING N N 46 C6A C24 C25 SING N N 47 C6A C24 H24 SING N N 48 C6A C24 H24A SING N N 49 C6A C27 C25 SING N N 50 C6A C25 C26 SING N N 51 C6A C25 C28 SING N N 52 C6A C26 H26 SING N N 53 C6A C26 H26A SING N N 54 C6A C26 H26B SING N N 55 C6A C27 H27 SING N N 56 C6A C27 H27A SING N N 57 C6A C27 H27B SING N N 58 C6A C28 H28 SING N N 59 C6A C28 H28A SING N N 60 C6A C28 H28B SING N N 61 C6A C30 C29 SING N N 62 C6A C29 C31 SING N N 63 C6A C29 H29 SING N N 64 C6A C30 C31 SING N N 65 C6A C30 H30 SING N N 66 C6A C30 H30A SING N N 67 C6A C31 H31 SING N N 68 C6A C31 H31A SING N N 69 C6A O32 HO32 SING N N 70 C6A C34 N33 SING N N 71 C6A N33 HN33 SING N N 72 C6A O36 C34 DOUB N N 73 C6A C35 C34 SING N N 74 C6A C35 H35 SING N N 75 C6A C35 H35A SING N N 76 C6A C35 H35B SING N N 77 # 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 C6A SMILES ACDLabs 12.01 "Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)CNC2c4c(OC(C2)C3CC3)ccc(c4)CC(C)(C)C" C6A SMILES_CANONICAL CACTVS 3.370 "CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]2C[C@@H](Oc3ccc(CC(C)(C)C)cc23)C4CC4" C6A SMILES CACTVS 3.370 "CC(=O)N[CH](Cc1cc(F)cc(F)c1)[CH](O)CN[CH]2C[CH](Oc3ccc(CC(C)(C)C)cc23)C4CC4" C6A SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H](CN[C@H]2C[C@@H](Oc3c2cc(cc3)CC(C)(C)C)C4CC4)O" C6A SMILES "OpenEye OEToolkits" 1.7.0 "CC(=O)NC(Cc1cc(cc(c1)F)F)C(CNC2CC(Oc3c2cc(cc3)CC(C)(C)C)C4CC4)O" C6A InChI InChI 1.03 "InChI=1S/C29H38F2N2O3/c1-17(34)33-25(12-19-9-21(30)13-22(31)10-19)26(35)16-32-24-14-28(20-6-7-20)36-27-8-5-18(11-23(24)27)15-29(2,3)4/h5,8-11,13,20,24-26,28,32,35H,6-7,12,14-16H2,1-4H3,(H,33,34)/t24-,25-,26+,28+/m0/s1" C6A InChIKey InChI 1.03 IBLLHMQPQAMFLM-WDTRASESSA-N # 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 C6A "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S,3R)-4-{[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide" C6A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[(2S,3R)-4-[[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxy-butan-2-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C6A "Create component" 2011-02-08 RCSB C6A "Modify aromatic_flag" 2011-06-04 RCSB C6A "Modify descriptor" 2011-06-04 RCSB #