data_GKA # _chem_comp.id GKA _chem_comp.name ;(2R,6S,12Z,13aS,14aR,16aS)-6-[(N-acetyl-3-methyl-L-valyl)amino]-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-N-[(1-methyl cyclopropyl)sulfonyl]-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diaz acyclopentadecine-14a(5H)-carboxamide ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C40 H55 N7 O9 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "P4-P5-2 (AJ-67)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-24 _chem_comp.pdbx_modified_date 2020-06-17 _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 809.971 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GKA _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 6DIR _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 GKA C10 C1 C 0 1 Y N N -27.519 -0.464 -1.023 -27.519 -0.464 -1.023 C10 GKA 1 GKA C13 C2 C 0 1 N N S -27.405 -0.628 -4.781 -27.405 -0.628 -4.781 C13 GKA 2 GKA C15 C3 C 0 1 N N N -31.257 -1.698 -7.367 -31.257 -1.698 -7.367 C15 GKA 3 GKA C17 C4 C 0 1 N N N -29.305 -0.817 -10.126 -29.305 -0.817 -10.126 C17 GKA 4 GKA C20 C5 C 0 1 N N N -26.885 -0.636 -6.236 -26.885 -0.636 -6.236 C20 GKA 5 GKA C21 C6 C 0 1 N N N -24.749 0.178 -8.746 -24.749 0.178 -8.746 C21 GKA 6 GKA C22 C7 C 0 1 N N N -22.065 -2.615 -7.488 -22.065 -2.615 -7.488 C22 GKA 7 GKA C24 C8 C 0 1 N N N -20.614 -2.986 -7.776 -20.614 -2.986 -7.776 C24 GKA 8 GKA C26 C9 C 0 1 N N S -34.112 0.345 -4.223 -34.112 0.345 -4.223 C26 GKA 9 GKA C28 C10 C 0 1 Y N N -24.880 -2.177 1.149 -24.880 -2.177 1.149 C28 GKA 10 GKA C01 C11 C 0 1 N N N -28.863 -2.200 -3.880 -28.863 -2.200 -3.880 C01 GKA 11 GKA C02 C12 C 0 1 N N S -31.034 -1.271 -5.926 -31.034 -1.271 -5.926 C02 GKA 12 GKA C03 C13 C 0 1 N N N -30.156 -2.691 -7.865 -30.156 -2.691 -7.865 C03 GKA 13 GKA C04 C14 C 0 1 N N N -29.237 -2.351 -10.215 -29.237 -2.351 -10.215 C04 GKA 14 GKA C05 C15 C 0 1 N N N -27.228 0.637 -10.569 -27.228 0.637 -10.569 C05 GKA 15 GKA C06 C16 C 0 1 N N S -27.071 0.879 -9.080 -27.071 0.879 -9.080 C06 GKA 16 GKA C07 C17 C 0 1 N N N -26.295 2.145 -8.670 -26.295 2.145 -8.670 C07 GKA 17 GKA C08 C18 C 0 1 N N N -28.840 1.808 -0.827 -28.840 1.808 -0.827 C08 GKA 18 GKA C09 C19 C 0 1 Y N N -27.813 0.833 -0.278 -27.813 0.833 -0.278 C09 GKA 19 GKA C11 C20 C 0 1 N N R -27.662 -1.891 -2.929 -27.662 -1.891 -2.929 C11 GKA 20 GKA C12 C21 C 0 1 N N N -26.686 -1.624 -3.708 -26.686 -1.624 -3.708 C12 GKA 21 GKA C14 C22 C 0 1 N N N -29.647 -0.598 -5.874 -29.647 -0.598 -5.874 C14 GKA 22 GKA C16 C23 C 0 1 N N N -30.367 -2.990 -9.374 -30.367 -2.990 -9.374 C16 GKA 23 GKA C18 C24 C 0 1 N N N -28.220 -0.153 -11.014 -28.220 -0.153 -11.014 C18 GKA 24 GKA C19 C25 C 0 1 N N R -25.969 0.775 -8.064 -25.969 0.775 -8.064 C19 GKA 25 GKA C23 C26 C 0 1 N N N -20.957 -2.094 -6.576 -20.957 -2.094 -6.576 C23 GKA 26 GKA C25 C27 C 0 1 N N N -32.988 -0.660 -4.472 -32.988 -0.660 -4.472 C25 GKA 27 GKA C27 C28 C 0 1 Y N N -25.889 -1.143 0.667 -25.889 -1.143 0.667 C27 GKA 28 GKA C29 C29 C 0 1 Y N N -24.143 -1.879 2.445 -24.143 -1.879 2.445 C29 GKA 29 GKA C30 C30 C 0 1 N N N -23.033 -4.000 2.248 -23.033 -4.000 2.248 C30 GKA 30 GKA C31 C31 C 0 1 Y N N -24.422 -0.599 3.229 -24.422 -0.599 3.229 C31 GKA 31 GKA C32 C32 C 0 1 Y N N -25.418 0.426 2.736 -25.418 0.426 2.736 C32 GKA 32 GKA C33 C33 C 0 1 Y N N -26.160 0.127 1.430 -26.160 0.127 1.430 C33 GKA 33 GKA C34 C34 C 0 1 N N N -23.039 -3.717 -6.973 -23.039 -3.717 -6.973 C34 GKA 34 GKA C35 C35 C 0 1 N N N -33.894 1.162 -2.945 -33.894 1.162 -2.945 C35 GKA 35 GKA C36 C36 C 0 1 N N N -36.151 -0.529 -5.379 -36.151 -0.529 -5.379 C36 GKA 36 GKA C37 C37 C 0 1 N N N -32.514 1.872 -2.988 -32.514 1.872 -2.988 C37 GKA 37 GKA C38 C38 C 0 1 N N N -33.937 0.230 -1.706 -33.937 0.230 -1.706 C38 GKA 38 GKA C39 C39 C 0 1 N N N -34.996 2.251 -2.856 -34.996 2.251 -2.856 C39 GKA 39 GKA C56 C40 C 0 1 N N N -37.462 -1.346 -5.358 -37.462 -1.346 -5.358 C56 GKA 40 GKA N40 N1 N 0 1 N N N -28.643 -1.075 -4.912 -28.643 -1.075 -4.912 N40 GKA 41 GKA N41 N2 N 0 1 N N N -26.262 0.612 -6.661 -26.262 0.612 -6.661 N41 GKA 42 GKA N42 N3 N 0 1 N N N -24.030 -0.755 -7.956 -24.030 -0.755 -7.956 N42 GKA 43 GKA N43 N4 N 0 1 N N N -32.091 -0.360 -5.588 -32.091 -0.360 -5.588 N43 GKA 44 GKA N44 N5 N 0 1 N N N -35.337 -0.421 -4.167 -35.337 -0.421 -4.167 N44 GKA 45 GKA N45 N6 N 0 1 Y N N -26.565 -1.435 -0.584 -26.565 -1.435 -0.584 N45 GKA 46 GKA N46 N7 N 0 1 Y N N -27.126 1.104 0.955 -27.126 1.104 0.955 N46 GKA 47 GKA O47 O1 O 0 1 N N N -28.191 -0.678 -2.211 -28.191 -0.678 -2.211 O47 GKA 48 GKA O48 O2 O 0 1 N N N -29.377 0.279 -6.610 -29.377 0.279 -6.610 O48 GKA 49 GKA O49 O3 O 0 1 N N N -27.000 -1.597 -6.958 -27.000 -1.597 -6.958 O49 GKA 50 GKA O50 O4 O 0 1 N N N -23.179 -2.200 -9.851 -23.179 -2.200 -9.851 O50 GKA 51 GKA O51 O5 O 0 1 N N N -21.697 -0.500 -9.152 -21.697 -0.500 -9.152 O51 GKA 52 GKA O52 O6 O 0 1 N N N -32.832 -1.639 -3.823 -32.832 -1.639 -3.823 O52 GKA 53 GKA O53 O7 O 0 1 N N N -23.218 -2.780 2.947 -23.218 -2.780 2.947 O53 GKA 54 GKA O54 O8 O 0 1 N N N -35.803 0.015 -6.374 -35.803 0.015 -6.374 O54 GKA 55 GKA O57 O9 O 0 1 N N N -24.398 0.467 -9.857 -24.398 0.467 -9.857 O57 GKA 56 GKA S55 S1 S 0 1 N N N -22.714 -1.441 -8.691 -22.714 -1.441 -8.691 S55 GKA 57 GKA H131 H1 H 0 0 N N N -27.362 0.397 -4.384 -27.362 0.397 -4.384 H131 GKA 58 GKA H151 H2 H 0 0 N N N -31.244 -0.804 -8.008 -31.244 -0.804 -8.008 H151 GKA 59 GKA H152 H3 H 0 0 N N N -32.238 -2.189 -7.443 -32.238 -2.189 -7.443 H152 GKA 60 GKA H172 H4 H 0 0 N N N -29.149 -0.511 -9.081 -29.149 -0.511 -9.081 H172 GKA 61 GKA H171 H5 H 0 0 N N N -30.297 -0.482 -10.462 -30.298 -0.482 -10.462 H171 GKA 62 GKA H241 H6 H 0 0 N N N -20.267 -4.017 -7.614 -20.267 -4.017 -7.614 H241 GKA 63 GKA H242 H7 H 0 0 N N N -20.100 -2.559 -8.650 -20.100 -2.559 -8.650 H242 GKA 64 GKA H261 H8 H 0 0 N N N -34.152 1.039 -5.075 -34.152 1.039 -5.075 H261 GKA 65 GKA H281 H9 H 0 0 N N N -24.696 -3.084 0.593 -24.696 -3.084 0.593 H281 GKA 66 GKA H011 H10 H 0 0 N N N -29.831 -2.106 -3.367 -29.831 -2.106 -3.367 H011 GKA 67 GKA H012 H11 H 0 0 N N N -28.784 -3.199 -4.334 -28.784 -3.199 -4.334 H012 GKA 68 GKA H021 H12 H 0 0 N N N -31.043 -2.152 -5.267 -31.043 -2.152 -5.267 H021 GKA 69 GKA H031 H13 H 0 0 N N N -30.223 -3.628 -7.293 -30.223 -3.628 -7.293 H031 GKA 70 GKA H032 H14 H 0 0 N N N -29.163 -2.241 -7.716 -29.163 -2.241 -7.716 H032 GKA 71 GKA H041 H15 H 0 0 N N N -29.348 -2.659 -11.265 -29.348 -2.658 -11.265 H041 GKA 72 GKA H042 H16 H 0 0 N N N -28.264 -2.693 -9.834 -28.264 -2.694 -9.834 H042 GKA 73 GKA H051 H17 H 0 0 N N N -26.546 1.097 -11.268 -26.546 1.097 -11.268 H051 GKA 74 GKA H061 H18 H 0 0 N N N -28.053 0.864 -8.585 -28.053 0.864 -8.585 H061 GKA 75 GKA H071 H19 H 0 0 N N N -25.597 2.619 -9.375 -25.597 2.619 -9.375 H071 GKA 76 GKA H072 H20 H 0 0 N N N -26.782 2.920 -8.059 -26.782 2.920 -8.059 H072 GKA 77 GKA H082 H21 H 0 0 N N N -28.929 2.668 -0.148 -28.929 2.668 -0.147 H082 GKA 78 GKA H083 H22 H 0 0 N N N -28.520 2.157 -1.820 -28.520 2.157 -1.820 H083 GKA 79 GKA H081 H23 H 0 0 N N N -29.815 1.305 -0.912 -29.815 1.305 -0.911 H081 GKA 80 GKA H111 H24 H 0 0 N N N -27.496 -2.727 -2.234 -27.496 -2.727 -2.234 H111 GKA 81 GKA H122 H25 H 0 0 N N N -26.299 -2.531 -4.196 -26.299 -2.531 -4.196 H122 GKA 82 GKA H121 H26 H 0 0 N N N -25.869 -1.118 -3.173 -25.869 -1.118 -3.173 H121 GKA 83 GKA H161 H27 H 0 0 N N N -31.335 -2.576 -9.693 -31.335 -2.576 -9.693 H161 GKA 84 GKA H162 H28 H 0 0 N N N -30.364 -4.079 -9.531 -30.364 -4.079 -9.531 H162 GKA 85 GKA H181 H29 H 0 0 N N N -28.266 -0.341 -12.077 -28.265 -0.341 -12.076 H181 GKA 86 GKA H232 H30 H 0 0 N N N -20.857 -2.485 -5.553 -20.857 -2.485 -5.553 H232 GKA 87 GKA H231 H31 H 0 0 N N N -20.690 -1.027 -6.589 -20.690 -1.027 -6.589 H231 GKA 88 GKA H303 H32 H 0 0 N N N -22.273 -4.607 2.763 -22.273 -4.607 2.763 H303 GKA 89 GKA H301 H33 H 0 0 N N N -23.984 -4.552 2.217 -23.984 -4.552 2.217 H301 GKA 90 GKA H302 H34 H 0 0 N N N -22.699 -3.787 1.222 -22.699 -3.787 1.222 H302 GKA 91 GKA H311 H35 H 0 0 N N N -23.897 -0.422 4.156 -23.896 -0.422 4.156 H311 GKA 92 GKA H321 H36 H 0 0 N N N -25.600 1.338 3.286 -25.600 1.338 3.286 H321 GKA 93 GKA H341 H37 H 0 0 N N N -22.516 -4.360 -6.249 -22.517 -4.360 -6.249 H341 GKA 94 GKA H342 H38 H 0 0 N N N -23.903 -3.243 -6.485 -23.903 -3.243 -6.485 H342 GKA 95 GKA H343 H39 H 0 0 N N N -23.385 -4.326 -7.821 -23.385 -4.326 -7.821 H343 GKA 96 GKA H372 H40 H 0 0 N N N -32.372 2.454 -2.065 -32.371 2.454 -2.065 H372 GKA 97 GKA H371 H41 H 0 0 N N N -31.717 1.119 -3.073 -31.717 1.119 -3.073 H371 GKA 98 GKA H373 H42 H 0 0 N N N -32.476 2.546 -3.856 -32.476 2.546 -3.856 H373 GKA 99 GKA H383 H43 H 0 0 N N N -33.780 0.824 -0.794 -33.780 0.824 -0.794 H383 GKA 100 GKA H381 H44 H 0 0 N N N -34.917 -0.267 -1.655 -34.917 -0.267 -1.655 H381 GKA 101 GKA H382 H45 H 0 0 N N N -33.145 -0.529 -1.790 -33.145 -0.529 -1.790 H382 GKA 102 GKA H391 H46 H 0 0 N N N -34.851 2.846 -1.942 -34.852 2.846 -1.942 H391 GKA 103 GKA H392 H47 H 0 0 N N N -34.933 2.909 -3.735 -34.933 2.909 -3.735 H392 GKA 104 GKA H393 H48 H 0 0 N N N -35.985 1.770 -2.828 -35.985 1.770 -2.828 H393 GKA 105 GKA H562 H49 H 0 0 N N N -37.934 -1.309 -6.351 -37.934 -1.309 -6.351 H562 GKA 106 GKA H561 H50 H 0 0 N N N -37.239 -2.391 -5.097 -37.238 -2.391 -5.097 H561 GKA 107 GKA H563 H51 H 0 0 N N N -38.147 -0.920 -4.611 -38.147 -0.920 -4.611 H563 GKA 108 GKA H411 H52 H 0 0 N N N -26.045 1.331 -6.001 -26.045 1.332 -6.001 H411 GKA 109 GKA H421 H53 H 0 0 N N N -24.299 -0.983 -7.020 -24.299 -0.983 -7.020 H421 GKA 110 GKA H431 H54 H 0 0 N N N -32.214 0.480 -6.116 -32.214 0.480 -6.116 H431 GKA 111 GKA H441 H55 H 0 0 N N N -35.622 -0.867 -3.319 -35.622 -0.867 -3.319 H441 GKA 112 # # 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 GKA C18 C05 DOUB N Z 1 GKA C18 C17 SING N N 2 GKA C05 C06 SING N N 3 GKA C04 C17 SING N N 4 GKA C04 C16 SING N N 5 GKA O57 C21 DOUB N N 6 GKA O50 S55 DOUB N N 7 GKA C16 C03 SING N N 8 GKA O51 S55 DOUB N N 9 GKA C06 C07 SING N N 10 GKA C06 C19 SING N N 11 GKA C21 C19 SING N N 12 GKA C21 N42 SING N N 13 GKA S55 N42 SING N N 14 GKA S55 C22 SING N N 15 GKA C07 C19 SING N N 16 GKA C19 N41 SING N N 17 GKA C03 C15 SING N N 18 GKA C24 C22 SING N N 19 GKA C24 C23 SING N N 20 GKA C22 C34 SING N N 21 GKA C22 C23 SING N N 22 GKA C15 C02 SING N N 23 GKA O49 C20 DOUB N N 24 GKA N41 C20 SING N N 25 GKA O48 C14 DOUB N N 26 GKA O54 C36 DOUB N N 27 GKA C20 C13 SING N N 28 GKA C02 C14 SING N N 29 GKA C02 N43 SING N N 30 GKA C14 N40 SING N N 31 GKA N43 C25 SING N N 32 GKA C36 C56 SING N N 33 GKA C36 N44 SING N N 34 GKA N40 C13 SING N N 35 GKA N40 C01 SING N N 36 GKA C13 C12 SING N N 37 GKA C25 C26 SING N N 38 GKA C25 O52 DOUB N N 39 GKA C26 N44 SING N N 40 GKA C26 C35 SING N N 41 GKA C01 C11 SING N N 42 GKA C12 C11 SING N N 43 GKA C37 C35 SING N N 44 GKA C35 C39 SING N N 45 GKA C35 C38 SING N N 46 GKA C11 O47 SING N N 47 GKA O47 C10 SING N N 48 GKA C10 N45 DOUB Y N 49 GKA C10 C09 SING Y N 50 GKA C08 C09 SING N N 51 GKA N45 C27 SING Y N 52 GKA C09 N46 DOUB Y N 53 GKA C27 C28 DOUB Y N 54 GKA C27 C33 SING Y N 55 GKA N46 C33 SING Y N 56 GKA C28 C29 SING Y N 57 GKA C33 C32 DOUB Y N 58 GKA C30 O53 SING N N 59 GKA C29 O53 SING N N 60 GKA C29 C31 DOUB Y N 61 GKA C32 C31 SING Y N 62 GKA C13 H131 SING N N 63 GKA C15 H151 SING N N 64 GKA C15 H152 SING N N 65 GKA C17 H172 SING N N 66 GKA C17 H171 SING N N 67 GKA C24 H241 SING N N 68 GKA C24 H242 SING N N 69 GKA C26 H261 SING N N 70 GKA C28 H281 SING N N 71 GKA C01 H011 SING N N 72 GKA C01 H012 SING N N 73 GKA C02 H021 SING N N 74 GKA C03 H031 SING N N 75 GKA C03 H032 SING N N 76 GKA C04 H041 SING N N 77 GKA C04 H042 SING N N 78 GKA C05 H051 SING N N 79 GKA C06 H061 SING N N 80 GKA C07 H071 SING N N 81 GKA C07 H072 SING N N 82 GKA C08 H082 SING N N 83 GKA C08 H083 SING N N 84 GKA C08 H081 SING N N 85 GKA C11 H111 SING N N 86 GKA C12 H122 SING N N 87 GKA C12 H121 SING N N 88 GKA C16 H161 SING N N 89 GKA C16 H162 SING N N 90 GKA C18 H181 SING N N 91 GKA C23 H232 SING N N 92 GKA C23 H231 SING N N 93 GKA C30 H303 SING N N 94 GKA C30 H301 SING N N 95 GKA C30 H302 SING N N 96 GKA C31 H311 SING N N 97 GKA C32 H321 SING N N 98 GKA C34 H341 SING N N 99 GKA C34 H342 SING N N 100 GKA C34 H343 SING N N 101 GKA C37 H372 SING N N 102 GKA C37 H371 SING N N 103 GKA C37 H373 SING N N 104 GKA C38 H383 SING N N 105 GKA C38 H381 SING N N 106 GKA C38 H382 SING N N 107 GKA C39 H391 SING N N 108 GKA C39 H392 SING N N 109 GKA C39 H393 SING N N 110 GKA C56 H562 SING N N 111 GKA C56 H561 SING N N 112 GKA C56 H563 SING N N 113 GKA N41 H411 SING N N 114 GKA N42 H421 SING N N 115 GKA N43 H431 SING N N 116 GKA N44 H441 SING N N 117 # # 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 GKA SMILES ACDLabs 12.01 "c2(nc1cc(OC)ccc1nc2C)OC3CN5C(C3)C(NC6(C(NS(C4(C)CC4)(=O)=O)=O)C(C=CCCCCCC(C5=O)NC(C(NC(C)=O)C(C)(C)C)=O)C6)=O" GKA InChI InChI 1.03 "InChI=1S/C40H55N7O9S/c1-23-35(44-30-19-26(55-7)15-16-28(30)41-23)56-27-20-31-33(49)45-40(37(52)46-57(53,54)39(6)17-18-39)21-25(40)13-11-9-8-10-12-14-29(36(51)47(31)22-27)43-34(50)32(38(3,4)5)42-24(2)48/h11,13,15-16,19,25,27,29,31-32H,8-10,12,14,17-18,20-22H2,1-7H3,(H,42,48)(H,43,50)(H,45,49)(H,46,52)/b13-11-/t25-,27-,29+,31+,32-,40-/m1/s1" GKA InChIKey InChI 1.03 YOHPIODWEANJQZ-UYLSUIKTSA-N GKA SMILES_CANONICAL CACTVS 3.385 "COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)[C@@H](NC(C)=O)C(C)(C)C)nc2c1" GKA SMILES CACTVS 3.385 "COc1ccc2nc(C)c(O[CH]3C[CH]4N(C3)C(=O)[CH](CCCCCC=C[CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)[CH](NC(C)=O)C(C)(C)C)nc2c1" GKA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(nc2cc(ccc2n1)OC)O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)[C@H](C(C)(C)C)NC(=O)C)C(=O)NS(=O)(=O)C6(CC6)C" GKA SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(nc2cc(ccc2n1)OC)OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)C(C(C)(C)C)NC(=O)C)C(=O)NS(=O)(=O)C6(CC6)C" # # 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 GKA "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,6S,12Z,13aS,14aR,16aS)-6-[(N-acetyl-3-methyl-L-valyl)amino]-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-N-[(1-methylcyclopropyl)sulfonyl]-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide" GKA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{S},4~{R},6~{S},7~{Z},14~{S},18~{R})-14-[[(2~{S})-2-acetamido-3,3-dimethyl-butanoyl]amino]-18-(7-methoxy-3-methyl-quinoxalin-2-yl)oxy-~{N}-(1-methylcyclopropyl)sulfonyl-2,15-bis(oxidanylidene)-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-ene-4-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GKA "Create component" 2018-05-24 RCSB GKA "Initial release" 2019-07-31 RCSB GKA "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id GKA _pdbx_chem_comp_synonyms.name "P4-P5-2 (AJ-67)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##