data_9FA # _chem_comp.id 9FA _chem_comp.name "methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}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 "C29 H28 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 602.044 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9FA _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 5Q0F _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 9FA C13 C1 C 0 1 N N N 37.756 -16.993 28.038 4.565 -0.601 0.288 C13 9FA 1 9FA C18 C2 C 0 1 Y N N 41.188 -20.775 28.638 -0.695 -0.071 1.618 C18 9FA 2 9FA C17 C3 C 0 1 N N S 39.691 -20.887 28.560 0.359 0.670 2.397 C17 9FA 3 9FA C15 C4 C 0 1 N N N 39.037 -18.687 29.425 2.462 0.035 1.342 C15 9FA 4 9FA C19 C5 C 0 1 N N N 39.283 -21.910 27.487 -0.214 1.982 2.932 C19 9FA 5 9FA C20 C6 C 0 1 Y N N 44.299 -21.234 30.264 -3.907 -0.573 0.048 C20 9FA 6 9FA C21 C7 C 0 1 Y N N 45.411 -20.391 30.371 -4.377 -1.765 -0.521 C21 9FA 7 9FA C22 C8 C 0 1 Y N N 46.436 -20.673 31.258 -5.671 -1.857 -0.982 C22 9FA 8 9FA C23 C9 C 0 1 Y N N 46.353 -21.785 32.096 -6.522 -0.763 -0.880 C23 9FA 9 9FA C24 C10 C 0 1 Y N N 45.259 -22.642 31.989 -6.067 0.424 -0.330 C24 9FA 10 9FA C34 C11 C 0 1 N N N 41.982 -25.181 29.967 -3.222 3.879 -0.208 C34 9FA 11 9FA C27 C12 C 0 1 Y N N 43.266 -20.519 28.002 -1.714 -1.681 0.538 C27 9FA 12 9FA C33 C13 C 0 1 N N R 41.030 -25.218 28.754 -1.971 4.377 0.510 C33 9FA 13 9FA CL1 CL1 CL 0 0 N N N 33.807 -14.065 29.616 6.641 2.348 -3.437 CL1 9FA 14 9FA C2 C14 C 0 1 Y N N 36.746 -13.495 26.967 7.927 -0.828 -1.379 C2 9FA 15 9FA C3 C15 C 0 1 Y N N 35.629 -13.299 27.768 7.854 0.232 -2.263 C3 9FA 16 9FA C4 C16 C 0 1 Y N N 35.220 -14.308 28.618 6.717 1.021 -2.320 C4 9FA 17 9FA C5 C17 C 0 1 Y N N 35.893 -15.513 28.684 5.644 0.757 -1.494 C5 9FA 18 9FA C6 C18 C 0 1 Y N N 37.018 -15.729 27.869 5.704 -0.312 -0.595 C6 9FA 19 9FA C7 C19 C 0 1 Y N N 37.433 -14.706 26.997 6.859 -1.109 -0.541 C7 9FA 20 9FA N8 N1 N 0 1 Y N N 38.523 -14.903 26.094 6.932 -2.181 0.354 N8 9FA 21 9FA C9 C20 C 0 1 Y N N 38.590 -14.904 24.758 7.354 -3.439 0.096 C9 9FA 22 9FA N10 N2 N 0 1 Y N N 39.791 -15.242 24.377 7.264 -4.115 1.211 N10 9FA 23 9FA N11 N3 N 0 1 Y N N 40.494 -15.435 25.520 6.814 -3.372 2.156 N11 9FA 24 9FA N12 N4 N 0 1 Y N N 39.747 -15.241 26.563 6.587 -2.181 1.717 N12 9FA 25 9FA C14 C21 C 0 1 N N N 38.298 -17.426 29.182 3.599 0.325 0.468 C14 9FA 26 9FA O16 O1 O 0 1 N N N 39.656 -18.890 30.477 2.387 -1.040 1.908 O16 9FA 27 9FA C25 C22 C 0 1 Y N N 44.242 -22.389 31.076 -4.751 0.536 0.114 C25 9FA 28 9FA N26 N5 N 0 1 Y N N 41.971 -20.452 27.586 -0.561 -1.345 1.184 N26 9FA 29 9FA C28 C23 C 0 1 Y N N 43.229 -20.889 29.315 -2.529 -0.585 0.596 C28 9FA 30 9FA N29 N6 N 0 1 Y N N 41.904 -21.038 29.711 -1.861 0.382 1.245 N29 9FA 31 9FA N30 N7 N 0 1 N N N 43.177 -23.312 30.927 -4.344 1.812 0.544 N30 9FA 32 9FA C31 C24 C 0 1 N N N 40.059 -23.212 27.573 -0.515 2.891 1.769 C31 9FA 33 9FA C32 C25 C 0 1 N N N 40.207 -23.960 28.659 -1.678 3.486 1.689 C32 9FA 34 9FA C35 C26 C 0 1 N N N 43.037 -24.100 29.843 -3.308 2.378 -0.158 C35 9FA 35 9FA N36 N8 N 0 1 N N N 47.357 -22.182 33.019 -7.842 -0.862 -1.334 N36 9FA 36 9FA C37 C27 C 0 1 N N N 48.639 -21.728 33.098 -8.515 -2.022 -1.204 C37 9FA 37 9FA O38 O2 O 0 1 N N N 49.224 -22.214 34.214 -9.814 -2.089 -1.550 O38 9FA 38 9FA O39 O3 O 0 1 N N N 49.198 -21.019 32.287 -7.949 -3.008 -0.774 O39 9FA 39 9FA C40 C28 C 0 1 N N N 50.667 -22.047 34.316 -10.475 -3.372 -1.383 C40 9FA 40 9FA O41 O4 O 0 1 N N N 43.707 -23.965 28.819 -2.485 1.687 -0.720 O41 9FA 41 9FA C42 C29 C 0 1 N N N 40.185 -26.493 28.787 -2.200 5.809 0.998 C42 9FA 42 9FA N43 N9 N 0 1 N N N 39.036 -19.582 28.413 1.498 0.960 1.522 N43 9FA 43 9FA H48 H1 H 0 1 N N N 37.869 -17.622 27.167 4.498 -1.555 0.790 H48 9FA 44 9FA H50 H2 H 0 1 N N N 39.359 -21.305 29.522 0.692 0.053 3.232 H50 9FA 45 9FA H51 H3 H 0 1 N N N 39.457 -21.465 26.496 -1.132 1.781 3.486 H51 9FA 46 9FA H52 H4 H 0 1 N N N 38.212 -22.133 27.606 0.514 2.458 3.589 H52 9FA 47 9FA H53 H5 H 0 1 N N N 45.470 -19.508 29.753 -3.719 -2.618 -0.599 H53 9FA 48 9FA H54 H6 H 0 1 N N N 47.303 -20.030 31.301 -6.024 -2.778 -1.422 H54 9FA 49 9FA H55 H7 H 0 1 N N N 45.201 -23.514 32.624 -6.736 1.268 -0.245 H55 9FA 50 9FA H62 H8 H 0 1 N N N 41.390 -24.994 30.875 -4.103 4.305 0.271 H62 9FA 51 9FA H63 H9 H 0 1 N N N 42.484 -26.156 30.051 -3.189 4.201 -1.249 H63 9FA 52 9FA H57 H10 H 0 1 N N N 44.147 -20.319 27.410 -1.939 -2.628 0.071 H57 9FA 53 9FA H61 H11 H 0 1 N N N 41.659 -25.269 27.853 -1.126 4.358 -0.178 H61 9FA 54 9FA H44 H12 H 0 1 N N N 37.085 -12.703 26.316 8.816 -1.441 -1.343 H44 9FA 55 9FA H45 H13 H 0 1 N N N 35.085 -12.367 27.727 8.690 0.446 -2.913 H45 9FA 56 9FA H46 H14 H 0 1 N N N 35.556 -16.286 29.359 4.759 1.375 -1.542 H46 9FA 57 9FA H47 H15 H 0 1 N N N 37.773 -14.662 24.095 7.701 -3.815 -0.855 H47 9FA 58 9FA H49 H16 H 0 1 N N N 38.182 -16.775 30.036 3.665 1.279 -0.034 H49 9FA 59 9FA H56 H17 H 0 1 N N N 41.657 -20.208 26.668 0.214 -1.916 1.309 H56 9FA 60 9FA H58 H19 H 0 1 N N N 42.499 -23.382 31.659 -4.769 2.264 1.289 H58 9FA 61 9FA H59 H20 H 0 1 N N N 40.534 -23.561 26.668 0.228 3.052 1.002 H59 9FA 62 9FA H60 H21 H 0 1 N N N 39.693 -23.639 29.553 -2.420 3.342 2.459 H60 9FA 63 9FA H64 H22 H 0 1 N N N 47.092 -22.876 33.689 -8.273 -0.094 -1.742 H64 9FA 64 9FA H65 H23 H 0 1 N N N 51.021 -22.481 35.263 -9.971 -4.122 -1.992 H65 9FA 65 9FA H67 H24 H 0 1 N N N 51.156 -22.558 33.473 -10.436 -3.667 -0.335 H67 9FA 66 9FA H66 H25 H 0 1 N N N 50.915 -20.976 34.289 -11.515 -3.288 -1.698 H66 9FA 67 9FA H69 H26 H 0 1 N N N 40.846 -27.370 28.856 -3.045 5.828 1.685 H69 9FA 68 9FA H70 H27 H 0 1 N N N 39.517 -26.467 29.660 -1.306 6.165 1.511 H70 9FA 69 9FA H68 H28 H 0 1 N N N 39.584 -26.559 27.868 -2.410 6.454 0.145 H68 9FA 70 9FA H71 H29 H 0 1 N N N 38.583 -19.352 27.552 1.557 1.816 1.071 H71 9FA 71 # 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 9FA N10 C9 DOUB Y N 1 9FA N10 N11 SING Y N 2 9FA C9 N8 SING Y N 3 9FA N11 N12 DOUB Y N 4 9FA N8 N12 SING Y N 5 9FA N8 C7 SING N N 6 9FA C2 C7 DOUB Y N 7 9FA C2 C3 SING Y N 8 9FA C7 C6 SING Y N 9 9FA C19 C31 SING N N 10 9FA C19 C17 SING N N 11 9FA C31 C32 DOUB N E 12 9FA N26 C27 SING Y N 13 9FA N26 C18 SING Y N 14 9FA C3 C4 DOUB Y N 15 9FA C6 C13 SING N N 16 9FA C6 C5 DOUB Y N 17 9FA C27 C28 DOUB Y N 18 9FA C13 C14 DOUB N E 19 9FA N43 C17 SING N N 20 9FA N43 C15 SING N N 21 9FA C17 C18 SING N N 22 9FA C4 C5 SING Y N 23 9FA C4 CL1 SING N N 24 9FA C18 N29 DOUB Y N 25 9FA C32 C33 SING N N 26 9FA C33 C42 SING N N 27 9FA C33 C34 SING N N 28 9FA O41 C35 DOUB N N 29 9FA C14 C15 SING N N 30 9FA C28 N29 SING Y N 31 9FA C28 C20 SING N N 32 9FA C15 O16 DOUB N N 33 9FA C35 C34 SING N N 34 9FA C35 N30 SING N N 35 9FA C20 C21 DOUB Y N 36 9FA C20 C25 SING Y N 37 9FA C21 C22 SING Y N 38 9FA N30 C25 SING N N 39 9FA C25 C24 DOUB Y N 40 9FA C22 C23 DOUB Y N 41 9FA C24 C23 SING Y N 42 9FA C23 N36 SING N N 43 9FA O39 C37 DOUB N N 44 9FA N36 C37 SING N N 45 9FA C37 O38 SING N N 46 9FA O38 C40 SING N N 47 9FA C13 H48 SING N N 48 9FA C17 H50 SING N N 49 9FA C19 H51 SING N N 50 9FA C19 H52 SING N N 51 9FA C21 H53 SING N N 52 9FA C22 H54 SING N N 53 9FA C24 H55 SING N N 54 9FA C34 H62 SING N N 55 9FA C34 H63 SING N N 56 9FA C27 H57 SING N N 57 9FA C33 H61 SING N N 58 9FA C2 H44 SING N N 59 9FA C3 H45 SING N N 60 9FA C5 H46 SING N N 61 9FA C9 H47 SING N N 62 9FA C14 H49 SING N N 63 9FA N26 H56 SING N N 64 9FA N30 H58 SING N N 65 9FA C31 H59 SING N N 66 9FA C32 H60 SING N N 67 9FA N36 H64 SING N N 68 9FA C40 H65 SING N N 69 9FA C40 H67 SING N N 70 9FA C40 H66 SING N N 71 9FA C42 H69 SING N N 72 9FA C42 H70 SING N N 73 9FA C42 H68 SING N N 74 9FA N43 H71 SING N N 75 # 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 9FA SMILES ACDLabs 12.01 "[C@H](=CC(=O)NC2c3nc(c1ccc(NC(OC)=O)cc1NC(CC(C)C=CC2)=O)cn3)c4cc(Cl)ccc4n5nnnc5" 9FA InChI InChI 1.03 "InChI=1S/C29H28ClN9O4/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/h3-4,6-11,13-17,22H,5,12H2,1-2H3,(H,31,36)(H,33,42)(H,34,40)(H,35,41)/b4-3+,11-6+/t17-,22-/m0/s1" 9FA InChIKey InChI 1.03 APJDXGPCNQYTQN-KZFYFAAKSA-N 9FA SMILES_CANONICAL CACTVS 3.385 "COC(=O)Nc1ccc2c(NC(=O)C[C@@H](C)/C=C/C[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1" 9FA SMILES CACTVS 3.385 "COC(=O)Nc1ccc2c(NC(=O)C[CH](C)C=CC[CH](NC(=O)C=Cc3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1" 9FA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]\1CC(=O)Nc2cc(ccc2-c3c[nH]c(n3)[C@H](C/C=C1)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl)NC(=O)OC" 9FA SMILES "OpenEye OEToolkits" 2.0.6 "CC1CC(=O)Nc2cc(ccc2-c3c[nH]c(n3)C(CC=C1)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl)NC(=O)OC" # 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 9FA "SYSTEMATIC NAME" ACDLabs 12.01 "methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate" 9FA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl ~{N}-[(11~{R},12~{E},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),2,4,6,12,16(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 9FA "Create component" 2017-05-04 RCSB 9FA "Initial release" 2017-07-12 RCSB #