data_9EY # _chem_comp.id 9EY _chem_comp.name "methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H26 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 576.006 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9EY _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 5Q0D _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 9EY C13 C1 C 0 1 N N N 37.710 -17.067 27.977 4.468 0.254 0.034 C13 9EY 1 9EY C18 C2 C 0 1 N N N 39.321 -22.069 27.768 -0.528 1.916 -2.941 C18 9EY 2 9EY C17 C3 C 0 1 N N S 39.741 -20.911 28.695 0.296 2.112 -1.665 C17 9EY 3 9EY C15 C4 C 0 1 N N N 39.027 -18.706 29.413 2.382 1.182 -0.816 C15 9EY 4 9EY C19 C5 C 0 1 N N N 40.110 -23.399 28.028 -1.370 0.644 -2.836 C19 9EY 5 9EY C20 C6 C 0 1 N N N 40.192 -23.891 29.503 -2.695 0.842 -3.575 C20 9EY 6 9EY C22 C7 C 0 1 Y N N 41.235 -20.763 28.670 -0.628 2.136 -0.474 C22 9EY 7 9EY C24 C8 C 0 1 Y N N 43.268 -20.674 27.874 -1.503 2.501 1.503 C24 9EY 8 9EY C34 C9 C 0 1 N N N 48.738 -22.078 32.853 -7.878 -1.464 1.371 C34 9EY 9 9EY C27 C10 C 0 1 Y N N 44.376 -21.418 30.109 -3.707 1.250 1.123 C27 9EY 10 9EY CL1 CL1 CL 0 0 N N N 33.822 -14.050 29.558 5.441 -4.824 -0.350 CL1 9EY 11 9EY C2 C11 C 0 1 Y N N 36.757 -13.561 26.884 7.620 -1.662 0.760 C2 9EY 12 9EY C3 C12 C 0 1 Y N N 35.641 -13.341 27.681 7.220 -2.951 0.460 C3 9EY 13 9EY C4 C13 C 0 1 Y N N 35.219 -14.334 28.542 5.929 -3.200 0.022 C4 9EY 14 9EY C5 C14 C 0 1 Y N N 35.876 -15.549 28.622 5.029 -2.164 -0.119 C5 9EY 15 9EY C6 C15 C 0 1 Y N N 36.997 -15.791 27.807 5.421 -0.855 0.181 C6 9EY 16 9EY C7 C16 C 0 1 Y N N 37.429 -14.781 26.931 6.731 -0.608 0.624 C7 9EY 17 9EY N8 N1 N 0 1 Y N N 38.533 -14.995 26.048 7.135 0.696 0.928 N8 9EY 18 9EY C9 C17 C 0 1 Y N N 38.633 -14.960 24.714 7.784 1.117 2.036 C9 9EY 19 9EY N10 N2 N 0 1 Y N N 39.852 -15.255 24.357 7.972 2.404 1.910 N10 9EY 20 9EY N11 N3 N 0 1 Y N N 40.528 -15.472 25.512 7.485 2.826 0.799 N11 9EY 21 9EY N12 N4 N 0 1 Y N N 39.750 -15.324 26.538 6.958 1.849 0.144 N12 9EY 22 9EY C14 C18 C 0 1 N N N 38.270 -17.468 29.117 3.333 0.080 -0.675 C14 9EY 23 9EY O16 O1 O 0 1 N N N 39.683 -18.836 30.456 2.614 2.257 -0.294 O16 9EY 24 9EY N21 N5 N 0 1 N N N 39.020 -19.659 28.453 1.248 1.008 -1.524 N21 9EY 25 9EY N23 N6 N 0 1 Y N N 41.953 -20.534 27.551 -0.401 2.730 0.716 N23 9EY 26 9EY C25 C19 C 0 1 Y N N 43.299 -20.992 29.203 -2.366 1.774 0.761 C25 9EY 27 9EY N26 N7 N 0 1 Y N N 42.015 -21.022 29.699 -1.800 1.567 -0.451 N26 9EY 28 9EY C28 C20 C 0 1 Y N N 45.547 -20.655 30.160 -4.273 1.443 2.372 C28 9EY 29 9EY C29 C21 C 0 1 Y N N 46.571 -20.981 31.031 -5.525 0.923 2.642 C29 9EY 30 9EY C30 C22 C 0 1 Y N N 46.441 -22.072 31.891 -6.213 0.210 1.667 C30 9EY 31 9EY C31 C23 C 0 1 Y N N 45.292 -22.860 31.827 -5.650 0.016 0.410 C31 9EY 32 9EY C32 C24 C 0 1 Y N N 44.262 -22.555 30.947 -4.402 0.533 0.137 C32 9EY 33 9EY N33 N8 N 0 1 N N N 47.445 -22.497 32.800 -7.480 -0.314 1.951 N33 9EY 34 9EY O35 O2 O 0 1 N N N 49.297 -21.381 32.033 -7.106 -2.094 0.678 O35 9EY 35 9EY O36 O3 O 0 1 N N N 49.325 -22.559 33.966 -9.133 -1.913 1.562 O36 9EY 36 9EY C37 C25 C 0 1 N N N 50.752 -22.320 34.089 -9.493 -3.158 0.907 C37 9EY 37 9EY C38 C26 C 0 1 N N N 41.399 -24.781 29.835 -3.578 -0.398 -3.418 C38 9EY 38 9EY C39 C27 C 0 1 N N N 42.735 -24.066 29.741 -4.352 -0.293 -2.121 C39 9EY 39 9EY N40 N9 N 0 1 N N N 43.116 -23.402 30.858 -3.776 0.378 -1.104 N40 9EY 40 9EY O41 O4 O 0 1 N N N 43.389 -24.049 28.700 -5.450 -0.794 -2.002 O41 9EY 41 9EY H46 H1 H 0 1 N N N 37.784 -17.721 27.121 4.674 1.208 0.498 H46 9EY 42 9EY H50 H2 H 0 1 N N N 39.493 -21.760 26.726 -1.185 2.774 -3.081 H50 9EY 43 9EY H49 H3 H 0 1 N N N 38.249 -22.265 27.920 0.144 1.836 -3.795 H49 9EY 44 9EY H48 H4 H 0 1 N N N 39.481 -21.233 29.714 0.838 3.056 -1.724 H48 9EY 45 9EY H51 H5 H 0 1 N N N 39.627 -24.193 27.439 -0.827 -0.189 -3.283 H51 9EY 46 9EY H52 H6 H 0 1 N N N 41.139 -23.251 27.669 -1.569 0.426 -1.787 H52 9EY 47 9EY H54 H7 H 0 1 N N N 40.234 -23.005 30.154 -3.213 1.708 -3.163 H54 9EY 48 9EY H53 H8 H 0 1 N N N 39.278 -24.463 29.721 -2.497 1.012 -4.634 H53 9EY 49 9EY H57 H9 H 0 1 N N N 44.115 -20.557 27.214 -1.650 2.838 2.519 H57 9EY 50 9EY H42 H10 H 0 1 N N N 37.106 -12.781 26.223 8.627 -1.477 1.104 H42 9EY 51 9EY H43 H11 H 0 1 N N N 35.109 -12.403 27.628 7.918 -3.768 0.567 H43 9EY 52 9EY H44 H12 H 0 1 N N N 35.530 -16.309 29.307 4.024 -2.362 -0.461 H44 9EY 53 9EY H45 H13 H 0 1 N N N 37.826 -14.723 24.036 8.091 0.503 2.870 H45 9EY 54 9EY H47 H14 H 0 1 N N N 38.155 -16.789 29.949 3.127 -0.874 -1.138 H47 9EY 55 9EY H55 H15 H 0 1 N N N 38.531 -19.511 27.593 1.063 0.152 -1.940 H55 9EY 56 9EY H56 H16 H 0 1 N N N 41.586 -20.304 26.650 0.393 3.226 0.969 H56 9EY 57 9EY H58 H18 H 0 1 N N N 45.653 -19.799 29.510 -3.740 1.996 3.131 H58 9EY 58 9EY H59 H19 H 0 1 N N N 47.474 -20.389 31.045 -5.970 1.070 3.615 H59 9EY 59 9EY H60 H20 H 0 1 N N N 45.202 -23.721 32.472 -6.186 -0.537 -0.346 H60 9EY 60 9EY H61 H21 H 0 1 N N N 47.171 -23.180 33.477 -8.070 0.151 2.564 H61 9EY 61 9EY H62 H22 H 0 1 N N N 51.117 -22.755 35.031 -10.529 -3.406 1.143 H62 9EY 62 9EY H63 H23 H 0 1 N N N 51.276 -22.787 33.242 -9.383 -3.047 -0.171 H63 9EY 63 9EY H64 H24 H 0 1 N N N 50.944 -21.237 34.087 -8.840 -3.956 1.260 H64 9EY 64 9EY H65 H25 H 0 1 N N N 41.279 -25.158 30.861 -4.274 -0.459 -4.254 H65 9EY 65 9EY H66 H26 H 0 1 N N N 41.409 -25.627 29.132 -2.952 -1.291 -3.399 H66 9EY 66 9EY H67 H27 H 0 1 N N N 42.555 -23.513 31.678 -2.897 0.767 -1.237 H67 9EY 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 9EY N10 C9 DOUB Y N 1 9EY N10 N11 SING Y N 2 9EY C9 N8 SING Y N 3 9EY N11 N12 DOUB Y N 4 9EY N8 N12 SING Y N 5 9EY N8 C7 SING N N 6 9EY C2 C7 DOUB Y N 7 9EY C2 C3 SING Y N 8 9EY C7 C6 SING Y N 9 9EY N23 C24 SING Y N 10 9EY N23 C22 SING Y N 11 9EY C3 C4 DOUB Y N 12 9EY C18 C19 SING N N 13 9EY C18 C17 SING N N 14 9EY C6 C13 SING N N 15 9EY C6 C5 DOUB Y N 16 9EY C24 C25 DOUB Y N 17 9EY C13 C14 DOUB N E 18 9EY C19 C20 SING N N 19 9EY N21 C17 SING N N 20 9EY N21 C15 SING N N 21 9EY C4 C5 SING Y N 22 9EY C4 CL1 SING N N 23 9EY C22 C17 SING N N 24 9EY C22 N26 DOUB Y N 25 9EY O41 C39 DOUB N N 26 9EY C14 C15 SING N N 27 9EY C25 N26 SING Y N 28 9EY C25 C27 SING N N 29 9EY C15 O16 DOUB N N 30 9EY C20 C38 SING N N 31 9EY C39 C38 SING N N 32 9EY C39 N40 SING N N 33 9EY C27 C28 DOUB Y N 34 9EY C27 C32 SING Y N 35 9EY C28 C29 SING Y N 36 9EY N40 C32 SING N N 37 9EY C32 C31 DOUB Y N 38 9EY C29 C30 DOUB Y N 39 9EY C31 C30 SING Y N 40 9EY C30 N33 SING N N 41 9EY O35 C34 DOUB N N 42 9EY N33 C34 SING N N 43 9EY C34 O36 SING N N 44 9EY O36 C37 SING N N 45 9EY C13 H46 SING N N 46 9EY C18 H50 SING N N 47 9EY C18 H49 SING N N 48 9EY C17 H48 SING N N 49 9EY C19 H51 SING N N 50 9EY C19 H52 SING N N 51 9EY C20 H54 SING N N 52 9EY C20 H53 SING N N 53 9EY C24 H57 SING N N 54 9EY C2 H42 SING N N 55 9EY C3 H43 SING N N 56 9EY C5 H44 SING N N 57 9EY C9 H45 SING N N 58 9EY C14 H47 SING N N 59 9EY N21 H55 SING N N 60 9EY N23 H56 SING N N 61 9EY C28 H58 SING N N 62 9EY C29 H59 SING N N 63 9EY C31 H60 SING N N 64 9EY N33 H61 SING N N 65 9EY C37 H62 SING N N 66 9EY C37 H63 SING N N 67 9EY C37 H64 SING N N 68 9EY C38 H65 SING N N 69 9EY C38 H66 SING N N 70 9EY N40 H67 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 9EY SMILES ACDLabs 12.01 "[C@H](=CC(=O)NC2CCCCC(Nc1c(ccc(NC(OC)=O)c1)c3cnc2n3)=O)c4cc(Cl)ccc4n5nnnc5" 9EY InChI InChI 1.03 "InChI=1S/C27H26ClN9O4/c1-41-27(40)31-18-8-9-19-21(13-18)33-24(38)5-3-2-4-20(26-29-14-22(19)34-26)32-25(39)11-6-16-12-17(28)7-10-23(16)37-15-30-35-36-37/h6-15,20H,2-5H2,1H3,(H,29,34)(H,31,40)(H,32,39)(H,33,38)/b11-6+/t20-/m0/s1" 9EY InChIKey InChI 1.03 RUNFYOCZSWNWFH-OJWOGGGRSA-N 9EY SMILES_CANONICAL CACTVS 3.385 "COC(=O)Nc1ccc2c(NC(=O)CCCC[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1" 9EY SMILES CACTVS 3.385 "COC(=O)Nc1ccc2c(NC(=O)CCCC[CH](NC(=O)C=Cc3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1" 9EY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC(=O)Nc1ccc-2c(c1)NC(=O)CCCC[C@@H](c3[nH]cc2n3)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl" 9EY SMILES "OpenEye OEToolkits" 2.0.6 "COC(=O)Nc1ccc-2c(c1)NC(=O)CCCCC(c3[nH]cc2n3)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 9EY "SYSTEMATIC NAME" ACDLabs 12.01 "methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate" 9EY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl ~{N}-[(14~{S})-14-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxidanylidene-8,16,18-triazatricyclo[13.2.1.0^{2,7}]octadeca-1(17),2,4,6,15(18)-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 9EY "Create component" 2017-05-04 RCSB 9EY "Initial release" 2017-07-12 RCSB #