data_9FD # _chem_comp.id 9FD _chem_comp.name "methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H30 Cl N9 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 604.059 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9FD _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 5Q0E _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 9FD C13 C1 C 0 1 N N N 37.792 -17.124 28.130 4.910 -0.224 0.350 C13 9FD 1 9FD C18 C2 C 0 1 N N S 39.875 -20.941 28.605 0.484 1.780 0.716 C18 9FD 2 9FD C15 C3 C 0 1 N N N 39.237 -18.756 29.439 2.697 0.779 0.533 C15 9FD 3 9FD C19 C4 C 0 1 Y N N 41.371 -20.872 28.673 -0.453 0.747 0.142 C19 9FD 4 9FD C20 C5 C 0 1 N N N 39.424 -21.937 27.527 -0.091 3.175 0.465 C20 9FD 5 9FD C21 C6 C 0 1 Y N N 44.463 -21.356 30.333 -3.702 -0.576 -0.652 C21 9FD 6 9FD C22 C7 C 0 1 Y N N 45.589 -20.533 30.410 -4.109 -1.870 -0.966 C22 9FD 7 9FD C23 C8 C 0 1 Y N N 46.625 -20.822 31.283 -5.454 -2.161 -1.067 C23 9FD 8 9FD C24 C9 C 0 1 Y N N 46.553 -21.938 32.118 -6.405 -1.166 -0.865 C24 9FD 9 9FD C34 C10 C 0 1 N N S 41.148 -25.274 28.906 -3.616 4.019 1.555 C34 9FD 10 9FD C33 C11 C 0 1 N N N 40.178 -24.071 28.925 -2.295 4.290 0.832 C33 9FD 11 9FD CL1 CL1 CL 0 0 N N N 33.813 -14.153 29.616 8.074 1.162 -3.517 CL1 9FD 12 9FD C2 C12 C 0 1 Y N N 36.904 -13.576 27.123 8.441 -1.289 -0.380 C2 9FD 13 9FD C3 C13 C 0 1 Y N N 35.763 -13.369 27.893 8.701 -0.568 -1.531 C3 9FD 14 9FD C4 C14 C 0 1 Y N N 35.276 -14.402 28.675 7.733 0.263 -2.071 C4 9FD 15 9FD C5 C15 C 0 1 Y N N 35.912 -15.633 28.725 6.498 0.380 -1.466 C5 9FD 16 9FD C6 C16 C 0 1 Y N N 37.069 -15.853 27.959 6.223 -0.343 -0.301 C6 9FD 17 9FD C7 C17 C 0 1 Y N N 37.533 -14.825 27.119 7.206 -1.188 0.240 C7 9FD 18 9FD N8 N1 N 0 1 Y N N 38.583 -15.071 26.177 6.943 -1.917 1.404 N8 9FD 19 9FD C9 C18 C 0 1 Y N N 38.607 -15.054 24.839 7.723 -2.020 2.502 C9 9FD 20 9FD N10 N2 N 0 1 Y N N 39.800 -15.374 24.416 7.098 -2.791 3.352 N10 9FD 21 9FD N11 N3 N 0 1 Y N N 40.537 -15.599 25.536 5.976 -3.184 2.867 N11 9FD 22 9FD N12 N4 N 0 1 Y N N 39.819 -15.425 26.604 5.806 -2.696 1.685 N12 9FD 23 9FD C14 C19 C 0 1 N N N 38.445 -17.520 29.223 4.006 0.664 -0.112 C14 9FD 24 9FD O16 O1 O 0 1 N N N 39.800 -19.001 30.503 2.425 0.073 1.486 O16 9FD 25 9FD N17 N5 N 0 1 N N N 39.271 -19.631 28.415 1.794 1.666 0.071 N17 9FD 26 9FD C25 C20 C 0 1 Y N N 45.429 -22.758 32.057 -6.004 0.133 -0.573 C25 9FD 27 9FD C26 C21 C 0 1 Y N N 44.392 -22.489 31.172 -4.659 0.431 -0.479 C26 9FD 28 9FD N27 N6 N 0 1 Y N N 42.162 -20.615 27.608 -0.079 -0.424 -0.418 N27 9FD 29 9FD C28 C22 C 0 1 Y N N 43.460 -20.718 28.025 -1.219 -1.073 -0.809 C28 9FD 30 9FD C29 C23 C 0 1 Y N N 43.411 -21.043 29.351 -2.261 -0.271 -0.469 C29 9FD 31 9FD N30 N7 N 0 1 Y N N 42.082 -21.135 29.751 -1.753 0.843 0.099 N30 9FD 32 9FD N31 N8 N 0 1 N N N 43.335 -23.417 31.014 -4.224 1.749 -0.230 N31 9FD 33 9FD C32 C24 C 0 1 N N N 40.067 -23.345 27.561 -1.182 3.474 1.495 C32 9FD 34 9FD C35 C25 C 0 1 N N N 42.114 -25.293 30.096 -4.765 4.036 0.544 C35 9FD 35 9FD C36 C26 C 0 1 N N N 43.222 -24.271 29.971 -5.168 2.621 0.217 C36 9FD 36 9FD N37 N9 N 0 1 N N N 47.590 -22.365 32.998 -7.767 -1.474 -0.956 N37 9FD 37 9FD C38 C27 C 0 1 N N N 48.860 -21.878 33.080 -8.211 -2.689 -0.577 C38 9FD 38 9FD O39 O2 O 0 1 N N N 49.462 -22.364 34.184 -9.503 -3.021 -0.761 O39 9FD 39 9FD O40 O3 O 0 1 N N N 49.388 -21.119 32.293 -7.445 -3.484 -0.070 O40 9FD 40 9FD C41 C28 C 0 1 N N N 50.845 -21.973 34.393 -9.910 -4.346 -0.330 C41 9FD 41 9FD O42 O4 O 0 1 N N N 43.963 -24.245 28.989 -6.319 2.264 0.350 O42 9FD 42 9FD C43 C29 C 0 1 N N N 40.415 -26.610 28.820 -3.554 2.649 2.233 C43 9FD 43 9FD H48 H1 H 0 1 N N N 37.794 -17.801 27.289 4.668 -0.850 1.196 H48 9FD 44 9FD H51 H2 H 0 1 N N N 39.523 -21.336 29.570 0.591 1.619 1.789 H51 9FD 45 9FD H52 H3 H 0 1 N N N 39.651 -21.492 26.547 0.703 3.917 0.552 H52 9FD 46 9FD H53 H4 H 0 1 N N N 38.336 -22.066 27.628 -0.517 3.217 -0.538 H53 9FD 47 9FD H54 H5 H 0 1 N N N 45.653 -19.658 29.780 -3.373 -2.643 -1.130 H54 9FD 48 9FD H55 H6 H 0 1 N N N 47.493 -20.180 31.318 -5.770 -3.166 -1.306 H55 9FD 49 9FD H64 H7 H 0 1 N N N 41.758 -25.179 27.996 -3.783 4.789 2.307 H64 9FD 50 9FD H62 H8 H 0 1 N N N 40.533 -23.349 29.676 -2.386 4.000 -0.215 H62 9FD 51 9FD H63 H9 H 0 1 N N N 39.179 -24.434 29.209 -2.055 5.352 0.896 H63 9FD 52 9FD H44 H10 H 0 1 N N N 37.305 -12.770 26.527 9.201 -1.934 0.034 H44 9FD 53 9FD H45 H11 H 0 1 N N N 35.263 -12.412 27.880 9.664 -0.654 -2.012 H45 9FD 54 9FD H46 H12 H 0 1 N N N 35.519 -16.421 29.351 5.747 1.030 -1.890 H46 9FD 55 9FD H47 H13 H 0 1 N N N 37.767 -14.812 24.205 8.685 -1.551 2.650 H47 9FD 56 9FD H49 H14 H 0 1 N N N 38.390 -16.849 30.067 4.248 1.291 -0.958 H49 9FD 57 9FD H50 H15 H 0 1 N N N 38.883 -19.381 27.528 2.011 2.228 -0.689 H50 9FD 58 9FD H56 H16 H 0 1 N N N 45.362 -23.617 32.708 -6.743 0.906 -0.421 H56 9FD 59 9FD H57 H17 H 0 1 N N N 41.854 -20.390 26.683 0.829 -0.746 -0.523 H57 9FD 60 9FD H58 H18 H 0 1 N N N 44.347 -20.572 27.426 -1.279 -2.036 -1.295 H58 9FD 61 9FD H59 H20 H 0 1 N N N 42.626 -23.443 31.719 -3.303 2.019 -0.369 H59 9FD 62 9FD H61 H21 H 0 1 N N N 39.473 -23.990 26.897 -1.593 2.537 1.871 H61 9FD 63 9FD H60 H22 H 0 1 N N N 41.087 -23.247 27.161 -0.756 4.042 2.321 H60 9FD 64 9FD H65 H23 H 0 1 N N N 41.545 -25.083 31.014 -5.616 4.567 0.970 H65 9FD 65 9FD H66 H24 H 0 1 N N N 42.566 -26.294 30.166 -4.440 4.541 -0.366 H66 9FD 66 9FD H67 H25 H 0 1 N N N 47.359 -23.107 33.627 -8.392 -0.812 -1.291 H67 9FD 67 9FD H69 H26 H 0 1 N N N 51.220 -22.431 35.320 -9.730 -4.452 0.740 H69 9FD 68 9FD H68 H27 H 0 1 N N N 51.455 -22.314 33.543 -10.972 -4.485 -0.535 H68 9FD 69 9FD H70 H28 H 0 1 N N N 50.908 -20.878 34.474 -9.335 -5.098 -0.871 H70 9FD 70 9FD H73 H29 H 0 1 N N N 41.147 -27.431 28.810 -2.842 2.684 3.057 H73 9FD 71 9FD H72 H30 H 0 1 N N N 39.752 -26.721 29.691 -4.541 2.388 2.616 H72 9FD 72 9FD H71 H31 H 0 1 N N N 39.817 -26.641 27.898 -3.235 1.899 1.509 H71 9FD 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 9FD N10 C9 DOUB Y N 1 9FD N10 N11 SING Y N 2 9FD C9 N8 SING Y N 3 9FD N11 N12 DOUB Y N 4 9FD N8 N12 SING Y N 5 9FD N8 C7 SING N N 6 9FD C7 C2 DOUB Y N 7 9FD C7 C6 SING Y N 8 9FD C2 C3 SING Y N 9 9FD C20 C32 SING N N 10 9FD C20 C18 SING N N 11 9FD C32 C33 SING N N 12 9FD N27 C28 SING Y N 13 9FD N27 C19 SING Y N 14 9FD C3 C4 DOUB Y N 15 9FD C6 C13 SING N N 16 9FD C6 C5 DOUB Y N 17 9FD C28 C29 DOUB Y N 18 9FD C13 C14 DOUB N E 19 9FD N17 C18 SING N N 20 9FD N17 C15 SING N N 21 9FD C18 C19 SING N N 22 9FD C19 N30 DOUB Y N 23 9FD C4 C5 SING Y N 24 9FD C4 CL1 SING N N 25 9FD C43 C34 SING N N 26 9FD C34 C33 SING N N 27 9FD C34 C35 SING N N 28 9FD O42 C36 DOUB N N 29 9FD C14 C15 SING N N 30 9FD C29 N30 SING Y N 31 9FD C29 C21 SING N N 32 9FD C15 O16 DOUB N N 33 9FD C36 C35 SING N N 34 9FD C36 N31 SING N N 35 9FD C21 C22 DOUB Y N 36 9FD C21 C26 SING Y N 37 9FD C22 C23 SING Y N 38 9FD N31 C26 SING N N 39 9FD C26 C25 DOUB Y N 40 9FD C23 C24 DOUB Y N 41 9FD C25 C24 SING Y N 42 9FD C24 N37 SING N N 43 9FD O40 C38 DOUB N N 44 9FD N37 C38 SING N N 45 9FD C38 O39 SING N N 46 9FD O39 C41 SING N N 47 9FD C13 H48 SING N N 48 9FD C18 H51 SING N N 49 9FD C20 H52 SING N N 50 9FD C20 H53 SING N N 51 9FD C22 H54 SING N N 52 9FD C23 H55 SING N N 53 9FD C34 H64 SING N N 54 9FD C33 H62 SING N N 55 9FD C33 H63 SING N N 56 9FD C2 H44 SING N N 57 9FD C3 H45 SING N N 58 9FD C5 H46 SING N N 59 9FD C9 H47 SING N N 60 9FD C14 H49 SING N N 61 9FD N17 H50 SING N N 62 9FD C25 H56 SING N N 63 9FD N27 H57 SING N N 64 9FD C28 H58 SING N N 65 9FD N31 H59 SING N N 66 9FD C32 H61 SING N N 67 9FD C32 H60 SING N N 68 9FD C35 H65 SING N N 69 9FD C35 H66 SING N N 70 9FD N37 H67 SING N N 71 9FD C41 H69 SING N N 72 9FD C41 H68 SING N N 73 9FD C41 H70 SING N N 74 9FD C43 H73 SING N N 75 9FD C43 H72 SING N N 76 9FD C43 H71 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 9FD SMILES ACDLabs 12.01 "[C@H](=CC(=O)NC2c3nc(c1ccc(NC(OC)=O)cc1NC(CC(CCC2)C)=O)cn3)c4cc(Cl)ccc4n5nnnc5" 9FD InChI InChI 1.03 "InChI=1S/C29H30ClN9O4/c1-17-4-3-5-22(34-26(40)11-6-18-13-19(30)7-10-25(18)39-16-32-37-38-39)28-31-15-24(36-28)21-9-8-20(33-29(42)43-2)14-23(21)35-27(41)12-17/h6-11,13-17,22H,3-5,12H2,1-2H3,(H,31,36)(H,33,42)(H,34,40)(H,35,41)/b11-6+/t17-,22-/m0/s1" 9FD InChIKey InChI 1.03 GTMMYYLRFTWUSN-GQTIVUJGSA-N 9FD SMILES_CANONICAL CACTVS 3.385 "COC(=O)Nc1ccc2c(NC(=O)C[C@@H](C)CCC[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1" 9FD SMILES CACTVS 3.385 "COC(=O)Nc1ccc2c(NC(=O)C[CH](C)CCC[CH](NC(=O)C=Cc3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1" 9FD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1CCC[C@@H](c2[nH]cc(n2)-c3ccc(cc3NC(=O)C1)NC(=O)OC)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl" 9FD SMILES "OpenEye OEToolkits" 2.0.6 "CC1CCCC(c2[nH]cc(n2)-c3ccc(cc3NC(=O)C1)NC(=O)OC)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl" # 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 9FD "SYSTEMATIC NAME" ACDLabs 12.01 "methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate" 9FD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl ~{N}-[(11~{S},15~{S})-15-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-11-methyl-9-oxidanylidene-8,17,19-triazatricyclo[14.2.1.0^{2,7}]nonadeca-1(18),2,4,6,16(19)-pentaen-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 9FD "Create component" 2017-05-04 RCSB 9FD "Initial release" 2017-07-12 RCSB #