data_9F1 # _chem_comp.id 9F1 _chem_comp.name "methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H26 Cl F2 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-04 _chem_comp.pdbx_modified_date 2017-07-07 _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 557.976 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9F1 _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 5Q0H _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 9F1 N14 N1 N 0 1 Y N N 41.881 -20.755 29.733 -0.266 -0.537 -1.032 N14 9F1 1 9F1 C13 C1 C 0 1 Y N N 43.214 -20.703 29.362 -1.175 0.390 -0.690 C13 9F1 2 9F1 C18 C2 C 0 1 N N N 41.763 -24.909 30.004 -0.921 -3.769 1.270 C18 9F1 3 9F1 C17 C3 C 0 1 N N R 40.844 -24.898 28.763 0.456 -4.171 0.748 C17 9F1 4 9F1 C16 C4 C 0 1 N N N 39.973 -22.862 27.578 1.660 -2.753 -0.820 C16 9F1 5 9F1 C19 C5 C 0 1 N N N 42.909 -23.930 29.890 -1.295 -2.395 0.779 C19 9F1 6 9F1 C21 C6 C 0 1 N N N 48.596 -21.702 33.185 -7.466 0.841 0.477 C21 9F1 7 9F1 C24 C7 C 0 1 N N N 50.580 -22.019 34.449 -9.683 1.681 0.199 C24 9F1 8 9F1 C12 C8 C 0 1 Y N N 43.307 -20.332 28.052 -0.602 1.619 -0.875 C12 9F1 9 9F1 C27 C9 C 0 1 N N N 40.088 -23.608 28.661 0.663 -3.577 -0.621 C27 9F1 10 9F1 C33 C10 C 0 1 Y N N 37.045 -16.683 29.126 6.271 0.462 -0.320 C33 9F1 11 9F1 CL1 CL1 CL 0 0 N N N 44.674 -20.110 27.046 -1.334 3.162 -0.564 CL1 9F1 12 9F1 C2 C11 C 0 1 N N S 39.702 -20.518 28.535 2.075 -0.608 -1.962 C2 9F1 13 9F1 C3 C12 C 0 1 Y N N 41.202 -20.444 28.645 0.820 0.049 -1.451 C3 9F1 14 9F1 C4 C13 C 0 1 N N N 39.231 -21.556 27.506 1.840 -2.104 -2.168 C4 9F1 15 9F1 C5 C14 C 0 1 Y N N 44.280 -21.091 30.319 -2.568 0.213 -0.213 C5 9F1 16 9F1 C6 C15 C 0 1 Y N N 45.410 -20.277 30.443 -3.333 1.376 -0.042 C6 9F1 17 9F1 C7 C16 C 0 1 Y N N 46.412 -20.575 31.354 -4.647 1.294 0.358 C7 9F1 18 9F1 C8 C17 C 0 1 Y N N 46.309 -21.702 32.169 -5.225 0.052 0.594 C8 9F1 19 9F1 C9 C18 C 0 1 Y N N 45.188 -22.523 32.054 -4.474 -1.101 0.452 C9 9F1 20 9F1 C10 C19 C 0 1 Y N N 44.180 -22.243 31.134 -3.130 -1.029 0.072 C10 9F1 21 9F1 N11 N2 N 0 1 Y N N 42.005 -20.158 27.591 0.656 1.396 -1.350 N11 9F1 22 9F1 N15 N3 N 0 1 N N N 43.092 -23.140 30.968 -2.437 -2.241 0.076 N15 9F1 23 9F1 N20 N4 N 0 1 N N N 47.319 -22.154 33.068 -6.569 -0.032 0.975 N20 9F1 24 9F1 O22 O1 O 0 1 N N N 49.152 -22.211 34.301 -8.773 0.704 0.770 O22 9F1 25 9F1 O23 O2 O 0 1 N N N 49.167 -20.963 32.414 -7.096 1.753 -0.237 O23 9F1 26 9F1 O25 O3 O 0 1 N N N 43.612 -23.877 28.878 -0.582 -1.441 1.011 O25 9F1 27 9F1 C26 C20 C 0 1 N N N 39.903 -26.098 28.795 0.544 -5.696 0.661 C26 9F1 28 9F1 C28 C21 C 0 1 Y N N 36.343 -15.566 28.740 7.282 0.645 0.604 C28 9F1 29 9F1 C29 C22 C 0 1 Y N N 36.914 -14.673 27.835 7.015 1.257 1.815 C29 9F1 30 9F1 C30 C23 C 0 1 Y N N 38.188 -14.948 27.349 5.736 1.690 2.113 C30 9F1 31 9F1 C31 C24 C 0 1 Y N N 38.846 -16.078 27.772 4.713 1.515 1.200 C31 9F1 32 9F1 C32 C25 C 0 1 Y N N 38.323 -16.983 28.683 4.975 0.902 -0.030 C32 9F1 33 9F1 F34 F1 F 0 1 N N N 36.447 -17.564 29.953 6.534 -0.136 -1.503 F34 9F1 34 9F1 C35 C26 C 0 1 N N N 39.064 -18.216 29.133 3.889 0.711 -1.010 C35 9F1 35 9F1 F36 F2 F 0 1 N N N 40.054 -16.354 27.234 3.464 1.939 1.493 F36 9F1 36 9F1 N37 N5 N 0 1 N N N 39.146 -19.209 28.229 3.153 -0.418 -0.989 N37 9F1 37 9F1 O38 O4 O 0 1 N N N 39.526 -18.298 30.267 3.658 1.572 -1.836 O38 9F1 38 9F1 C39 C27 C 0 1 N N N 36.155 -13.460 27.364 8.125 1.451 2.816 C39 9F1 39 9F1 H50 H2 H 0 1 N N N 41.163 -24.647 30.888 -1.661 -4.489 0.922 H50 9F1 40 9F1 H51 H3 H 0 1 N N N 42.176 -25.921 30.127 -0.905 -3.769 2.360 H51 9F1 41 9F1 H49 H4 H 0 1 N N N 41.483 -24.993 27.873 1.225 -3.800 1.426 H49 9F1 42 9F1 H48 H5 H 0 1 N N N 40.448 -23.217 26.675 2.339 -2.517 -0.014 H48 9F1 43 9F1 H53 H6 H 0 1 N N N 50.916 -22.475 35.392 -9.621 1.642 -0.889 H53 9F1 44 9F1 H54 H7 H 0 1 N N N 51.103 -22.494 33.606 -10.702 1.455 0.513 H54 9F1 45 9F1 H55 H8 H 0 1 N N N 50.806 -20.942 34.461 -9.409 2.678 0.543 H55 9F1 46 9F1 H59 H9 H 0 1 N N N 39.593 -23.257 29.554 -0.011 -3.827 -1.427 H59 9F1 47 9F1 H40 H10 H 0 1 N N N 39.314 -20.834 29.515 2.361 -0.153 -2.911 H40 9F1 48 9F1 H41 H11 H 0 1 N N N 39.369 -21.134 26.500 2.700 -2.543 -2.674 H41 9F1 49 9F1 H42 H12 H 0 1 N N N 38.163 -21.754 27.677 0.943 -2.254 -2.769 H42 9F1 50 9F1 H43 H13 H 0 1 N N N 45.504 -19.401 29.818 -2.888 2.343 -0.226 H43 9F1 51 9F1 H44 H14 H 0 1 N N N 47.276 -19.932 31.433 -5.230 2.194 0.489 H44 9F1 52 9F1 H45 H15 H 0 1 N N N 45.099 -23.392 32.690 -4.929 -2.064 0.637 H45 9F1 53 9F1 H46 H16 H 0 1 N N N 41.721 -19.880 26.673 1.314 2.073 -1.575 H46 9F1 54 9F1 H47 H17 H 0 1 N N N 42.414 -23.190 31.701 -2.783 -2.988 -0.437 H47 9F1 55 9F1 H52 H18 H 0 1 N N N 47.056 -22.893 33.688 -6.854 -0.718 1.598 H52 9F1 56 9F1 H57 H19 H 0 1 N N N 40.492 -27.024 28.870 -0.224 -6.067 -0.017 H57 9F1 57 9F1 H58 H20 H 0 1 N N N 39.235 -26.017 29.665 1.527 -5.983 0.289 H58 9F1 58 9F1 H56 H21 H 0 1 N N N 39.303 -26.118 27.873 0.391 -6.126 1.652 H56 9F1 59 9F1 H60 H22 H 0 1 N N N 35.355 -15.382 29.136 8.284 0.309 0.379 H60 9F1 60 9F1 H61 H23 H 0 1 N N N 38.657 -14.278 26.644 5.536 2.163 3.063 H61 9F1 61 9F1 H62 H24 H 0 1 N N N 38.809 -19.039 27.303 3.338 -1.105 -0.330 H62 9F1 62 9F1 H64 H25 H 0 1 N N N 35.568 -13.718 26.470 8.606 2.414 2.643 H64 9F1 63 9F1 H63 H26 H 0 1 N N N 35.478 -13.119 28.161 7.712 1.428 3.825 H63 9F1 64 9F1 H65 H27 H 0 1 N N N 36.865 -12.657 27.117 8.858 0.653 2.706 H65 9F1 65 # 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 9F1 CL1 C12 SING N N 1 9F1 F36 C31 SING N N 2 9F1 C30 C31 DOUB Y N 3 9F1 C30 C29 SING Y N 4 9F1 C39 C29 SING N N 5 9F1 C4 C16 SING N N 6 9F1 C4 C2 SING N N 7 9F1 C16 C27 DOUB N E 8 9F1 N11 C12 SING Y N 9 9F1 N11 C3 SING Y N 10 9F1 C31 C32 SING Y N 11 9F1 C29 C28 DOUB Y N 12 9F1 C12 C13 DOUB Y N 13 9F1 N37 C2 SING N N 14 9F1 N37 C35 SING N N 15 9F1 C2 C3 SING N N 16 9F1 C3 N14 DOUB Y N 17 9F1 C27 C17 SING N N 18 9F1 C32 C33 DOUB Y N 19 9F1 C32 C35 SING N N 20 9F1 C28 C33 SING Y N 21 9F1 C17 C26 SING N N 22 9F1 C17 C18 SING N N 23 9F1 O25 C19 DOUB N N 24 9F1 C33 F34 SING N N 25 9F1 C35 O38 DOUB N N 26 9F1 C13 N14 SING Y N 27 9F1 C13 C5 SING N N 28 9F1 C19 C18 SING N N 29 9F1 C19 N15 SING N N 30 9F1 C5 C6 DOUB Y N 31 9F1 C5 C10 SING Y N 32 9F1 C6 C7 SING Y N 33 9F1 N15 C10 SING N N 34 9F1 C10 C9 DOUB Y N 35 9F1 C7 C8 DOUB Y N 36 9F1 C9 C8 SING Y N 37 9F1 C8 N20 SING N N 38 9F1 O23 C21 DOUB N N 39 9F1 N20 C21 SING N N 40 9F1 C21 O22 SING N N 41 9F1 O22 C24 SING N N 42 9F1 C18 H50 SING N N 43 9F1 C18 H51 SING N N 44 9F1 C17 H49 SING N N 45 9F1 C16 H48 SING N N 46 9F1 C24 H53 SING N N 47 9F1 C24 H54 SING N N 48 9F1 C24 H55 SING N N 49 9F1 C27 H59 SING N N 50 9F1 C2 H40 SING N N 51 9F1 C4 H41 SING N N 52 9F1 C4 H42 SING N N 53 9F1 C6 H43 SING N N 54 9F1 C7 H44 SING N N 55 9F1 C9 H45 SING N N 56 9F1 N11 H46 SING N N 57 9F1 N15 H47 SING N N 58 9F1 N20 H52 SING N N 59 9F1 C26 H57 SING N N 60 9F1 C26 H58 SING N N 61 9F1 C26 H56 SING N N 62 9F1 C28 H60 SING N N 63 9F1 C30 H61 SING N N 64 9F1 N37 H62 SING N N 65 9F1 C39 H64 SING N N 66 9F1 C39 H63 SING N N 67 9F1 C39 H65 SING N N 68 # 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 9F1 SMILES ACDLabs 12.01 "n2c3c1ccc(NC(OC)=O)cc1NC(CC(C)C=CCC(c2nc3Cl)NC(c4c(F)cc(cc4F)C)=O)=O" 9F1 InChI InChI 1.03 "InChI=1S/C27H26ClF2N5O4/c1-13-5-4-6-19(33-26(37)22-17(29)9-14(2)10-18(22)30)25-34-23(24(28)35-25)16-8-7-15(31-27(38)39-3)12-20(16)32-21(36)11-13/h4-5,7-10,12-13,19H,6,11H2,1-3H3,(H,31,38)(H,32,36)(H,33,37)(H,34,35)/b5-4+/t13-,19-/m0/s1" 9F1 InChIKey InChI 1.03 UUVQJAVRCULCGQ-WTAWDTCZSA-N 9F1 SMILES_CANONICAL CACTVS 3.385 "COC(=O)Nc1ccc2c(NC(=O)C[C@@H](C)/C=C/C[C@H](NC(=O)c3c(F)cc(C)cc3F)c4[nH]c(Cl)c2n4)c1" 9F1 SMILES CACTVS 3.385 "COC(=O)Nc1ccc2c(NC(=O)C[CH](C)C=CC[CH](NC(=O)c3c(F)cc(C)cc3F)c4[nH]c(Cl)c2n4)c1" 9F1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(c(c(c1)F)C(=O)N[C@H]2C/C=C/[C@@H](CC(=O)Nc3cc(ccc3-c4c([nH]c2n4)Cl)NC(=O)OC)C)F" 9F1 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(c(c(c1)F)C(=O)NC2CC=CC(CC(=O)Nc3cc(ccc3-c4c([nH]c2n4)Cl)NC(=O)OC)C)F" # 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 9F1 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate" 9F1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl ~{N}-[(11~{R},12~{E},15~{S})-15-[[2,6-bis(fluoranyl)-4-methyl-phenyl]carbonylamino]-18-chloranyl-11-methyl-9-oxidanylidene-8,17,19-triazatricyclo[14.2.1.0^{2,7}]nonadeca-1(18),2,4,6,12,16(19)-hexaen-5-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9F1 "Create component" 2017-05-04 RCSB 9F1 "Initial release" 2017-07-12 RCSB #