data_K0H # _chem_comp.id K0H _chem_comp.name "methyl 2-[(3~{a}~{R},6~{R},8~{a}~{S})-1-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-6-ethyl-8-oxidanylidene-3,3~{a},6,8~{a}-tetrahydro-2~{H}-pyrrolo[2,3-c]azepin-7-yl]ethanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H44 Cl N5 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-11 _chem_comp.pdbx_modified_date 2020-05-08 _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 694.217 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K0H _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 6RCJ _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 K0H N N1 N 0 1 N N N 49.159 32.608 2.893 0.257 2.164 1.028 N K0H 1 K0H CA C1 C 0 1 N N S 50.434 33.139 3.206 1.112 2.403 -0.139 CA K0H 2 K0H C C2 C 0 1 N N N 50.839 33.040 4.572 2.183 1.345 -0.215 C K0H 3 K0H O O1 O 0 1 N N N 50.041 32.791 5.473 2.233 0.471 0.623 O K0H 4 K0H CB C3 C 0 1 N N N 50.234 34.640 2.845 1.758 3.794 0.052 CB K0H 5 K0H CG C4 C 0 1 N N N 49.171 34.581 1.802 0.780 4.494 1.038 CG K0H 6 K0H CD C5 C 0 1 N N S 48.174 33.691 2.492 0.385 3.310 1.950 CD K0H 7 K0H CAP C6 C 0 1 Y N N 49.791 26.408 -1.005 -5.749 -1.929 -0.339 CAP K0H 8 K0H CAQ C7 C 0 1 N N N 52.292 35.122 9.261 5.730 -1.952 1.035 CAQ K0H 9 K0H CAR C8 C 0 1 N N N 48.274 29.518 0.557 -3.572 0.923 0.928 CAR K0H 10 K0H CAS C9 C 0 1 N N N 52.227 34.035 7.112 4.717 -0.285 -0.243 CAS K0H 11 K0H CAT C10 C 0 1 N N N 49.667 27.671 -0.377 -4.501 -1.104 -0.158 CAT K0H 12 K0H CAU C11 C 0 1 N N N 50.862 35.268 9.764 5.082 -3.273 0.709 CAU K0H 13 K0H CAV C12 C 0 1 N N N 46.273 27.722 -1.563 -5.307 1.450 -1.407 CAV K0H 14 K0H CAW C13 C 0 1 N N R 47.580 30.873 2.538 -1.545 1.179 2.381 CAW K0H 15 K0H CAX C14 C 0 1 N N R 54.149 33.522 5.942 5.247 1.249 -2.205 CAX K0H 16 K0H CAY C15 C 0 1 N N S 52.652 33.123 6.159 4.244 0.507 -1.356 CAY K0H 17 K0H CAZ C16 C 0 1 N N N 52.384 31.686 10.843 8.197 0.352 0.266 CAZ K0H 18 K0H CBA C17 C 0 1 N N N 53.249 33.518 3.836 3.082 2.289 -2.380 CBA K0H 19 K0H CBB C18 C 0 1 N N R 53.344 32.724 8.851 6.855 -1.313 -1.025 CBB K0H 20 K0H CBC C19 C 0 1 N N N 54.969 33.084 6.966 6.332 0.441 -2.770 CBC K0H 21 K0H CBD C20 C 0 1 Y N N 50.231 26.419 -2.344 -6.221 -2.704 0.702 CBD K0H 22 K0H CBF C21 C 0 1 N N S 48.199 28.151 -0.136 -4.840 0.172 0.614 CBF K0H 23 K0H CBG C22 C 0 1 N N N 48.829 31.311 2.843 -0.544 1.106 1.258 CBG K0H 24 K0H CBI C23 C 0 1 Y N N 49.559 25.206 -0.432 -6.424 -1.906 -1.547 CBI K0H 25 K0H CBJ C24 C 0 1 N N N 53.561 32.614 10.335 8.123 -1.105 -0.196 CBJ K0H 26 K0H CBK C25 C 0 1 N N N 46.813 31.809 1.757 -1.802 2.600 2.786 CBK K0H 27 K0H CBL C26 C 0 1 Y N N 50.339 25.213 -3.025 -7.369 -3.457 0.538 CBL K0H 28 K0H CBM C27 C 0 1 N N N 49.421 36.807 10.878 4.330 -5.464 1.271 CBM K0H 29 K0H CBN C28 C 0 1 N N N 54.425 32.925 4.589 4.338 1.956 -3.230 CBN K0H 30 K0H CBO C29 C 0 1 N N N 47.171 33.161 1.695 -0.945 3.563 2.598 CBO K0H 31 K0H CBP C30 C 0 1 N N N 54.615 32.722 8.230 6.986 -0.502 -2.240 CBP K0H 32 K0H CBR C31 C 0 1 N N N 46.827 28.560 2.431 -3.080 -0.589 2.872 CBR K0H 33 K0H CBS C32 C 0 1 Y N N 50.096 24.012 -2.388 -8.045 -3.435 -0.668 CBS K0H 34 K0H CBT C33 C 0 1 N N N 45.552 28.064 -2.860 -6.210 2.319 -2.244 CBT K0H 35 K0H CBU C34 C 0 1 N N N 46.840 30.458 3.793 -1.006 0.389 3.592 CBU K0H 36 K0H CBV C35 C 0 1 Y N N 49.694 23.992 -1.055 -7.570 -2.664 -1.712 CBV K0H 37 K0H CBW C36 C 0 1 N N N 45.941 29.286 3.414 -1.696 -0.993 3.439 CBW K0H 38 K0H NAI N2 N 0 1 N N N 52.566 33.937 8.368 5.736 -1.103 -0.158 NAI K0H 39 K0H NAK N3 N 0 1 N N N 47.438 28.354 -1.387 -5.719 1.017 -0.199 NAK K0H 40 K0H NAL N4 N 0 1 N N N 52.127 33.249 4.783 3.086 1.372 -1.216 NAL K0H 41 K0H NAM N5 N 0 1 N N N 47.602 29.604 1.752 -2.801 0.540 1.965 NAM K0H 42 K0H OAB O2 O 0 1 N N N 51.610 35.080 6.739 4.069 -0.171 0.776 OAB K0H 43 K0H OAC O3 O 0 1 N N N 50.704 36.298 10.659 4.965 -4.216 1.657 OAC K0H 44 K0H OAE O4 O 0 1 N N N 49.965 34.519 9.425 4.667 -3.483 -0.407 OAE K0H 45 K0H OAF O5 O 0 1 N N N 48.961 30.455 0.103 -3.244 1.871 0.247 OAF K0H 46 K0H OAG O6 O 0 1 N N N 49.751 30.551 3.174 -0.460 0.110 0.572 OAG K0H 47 K0H OAH O7 O 0 1 N N N 45.796 26.884 -0.788 -4.209 1.142 -1.821 OAH K0H 48 K0H CLAA CL1 CL 0 0 N N N 49.034 25.150 1.228 -5.835 -0.926 -2.853 CLAA K0H 49 K0H HA H1 H 0 1 N N N 51.204 32.716 2.544 0.512 2.390 -1.048 HA K0H 50 K0H HB2 H2 H 0 1 N N N 51.160 35.080 2.445 2.751 3.702 0.493 HB2 K0H 51 K0H HB1 H3 H 0 1 N N N 49.901 35.218 3.720 1.806 4.331 -0.895 HB1 K0H 52 K0H HG1 H4 H 0 1 N N N 49.540 34.132 0.868 1.286 5.275 1.606 HG1 K0H 53 K0H HG2 H5 H 0 1 N N N 48.752 35.576 1.590 -0.088 4.892 0.513 HG2 K0H 54 K0H HD H6 H 0 1 N N N 47.773 34.189 3.387 1.157 3.122 2.696 HD K0H 55 K0H HAQ H7 H 0 1 N N N 52.950 35.040 10.139 5.170 -1.459 1.829 HAQ K0H 56 K0H HAR H8 H 0 1 N N N 52.544 36.032 8.697 6.755 -2.122 1.365 HAR K0H 57 K0H HAT H9 H 0 1 N N N 50.172 27.617 0.599 -3.762 -1.680 0.399 HAT K0H 58 K0H HAU H10 H 0 1 N N N 50.170 28.417 -1.010 -4.095 -0.840 -1.135 HAU K0H 59 K0H HAX H11 H 0 1 N N N 54.197 34.618 5.858 5.693 2.028 -1.587 HAX K0H 60 K0H HAY H12 H 0 1 N N N 52.590 32.083 6.513 3.871 -0.244 -2.053 HAY K0H 61 K0H HA0 H13 H 0 1 N N N 52.467 31.551 11.932 9.141 0.522 0.785 HA0 K0H 62 K0H HA1 H14 H 0 1 N N N 51.418 32.155 10.604 8.135 1.011 -0.600 HA1 K0H 63 K0H HAZ H15 H 0 1 N N N 52.449 30.707 10.346 7.369 0.562 0.942 HAZ K0H 64 K0H HBB H16 H 0 1 N N N 53.382 34.597 3.666 3.129 3.322 -2.038 HBB K0H 65 K0H HBA H17 H 0 1 N N N 53.092 33.012 2.872 2.181 2.132 -2.973 HBA K0H 66 K0H HBC H18 H 0 1 N N N 52.792 31.829 8.529 6.839 -2.359 -1.331 HBC K0H 67 K0H HBD H19 H 0 1 N N N 56.022 33.021 6.734 6.612 0.686 -3.783 HBD K0H 68 K0H HBE H20 H 0 1 N N N 50.480 27.349 -2.832 -5.694 -2.722 1.645 HBE K0H 69 K0H HBF H21 H 0 1 N N N 47.683 27.432 0.517 -5.347 -0.089 1.543 HBF K0H 70 K0H HBJ H22 H 0 1 N N N 54.538 32.156 10.552 8.998 -1.338 -0.803 HBJ K0H 71 K0H HDL H23 H 0 1 N N N 53.507 33.605 10.810 8.100 -1.761 0.675 HDL K0H 72 K0H HBK H24 H 0 1 N N N 45.948 31.462 1.211 -2.745 2.838 3.255 HBK K0H 73 K0H HBL H25 H 0 1 N N N 50.617 25.215 -4.069 -7.741 -4.060 1.354 HBL K0H 74 K0H HDM H26 H 0 1 N N N 49.470 37.620 11.617 3.314 -5.264 0.930 HDM K0H 75 K0H HBM H27 H 0 1 N N N 49.014 37.195 9.932 4.899 -5.927 0.465 HBM K0H 76 K0H HDN H28 H 0 1 N N N 48.769 36.006 11.257 4.300 -6.136 2.128 HDN K0H 77 K0H HDO H29 H 0 1 N N N 54.393 31.826 4.607 4.807 2.867 -3.601 HDO K0H 78 K0H HBN H30 H 0 1 N N N 55.390 33.257 4.179 4.084 1.286 -4.051 HBN K0H 79 K0H HBO H31 H 0 1 N N N 46.651 33.810 1.006 -1.196 4.564 2.916 HBO K0H 80 K0H HBP H32 H 0 1 N N N 55.429 32.381 8.853 7.852 -0.778 -2.823 HBP K0H 81 K0H HBR H33 H 0 1 N N N 46.218 28.001 1.705 -3.520 -1.419 2.320 HBR K0H 82 K0H HG3 H34 H 0 1 N N N 47.498 27.866 2.959 -3.743 -0.276 3.678 HG3 K0H 83 K0H HBS H35 H 0 1 N N N 50.218 23.084 -2.926 -8.941 -4.023 -0.795 HBS K0H 84 K0H HG4 H36 H 0 1 N N N 44.630 27.469 -2.935 -6.027 3.367 -2.008 HG4 K0H 85 K0H HG5 H37 H 0 1 N N N 45.299 29.135 -2.868 -6.006 2.143 -3.300 HG5 K0H 86 K0H HBT H38 H 0 1 N N N 46.206 27.835 -3.714 -7.251 2.074 -2.029 HBT K0H 87 K0H HBU H39 H 0 1 N N N 47.556 30.149 4.569 0.078 0.287 3.534 HBU K0H 88 K0H HG6 H40 H 0 1 N N N 46.232 31.295 4.167 -1.299 0.867 4.526 HG6 K0H 89 K0H HBV H41 H 0 1 N N N 49.498 23.065 -0.537 -8.098 -2.646 -2.654 HBV K0H 90 K0H HG7 H42 H 0 1 N N N 45.007 29.627 2.943 -1.798 -1.488 4.405 HG7 K0H 91 K0H HBW H43 H 0 1 N N N 45.704 28.659 4.286 -1.154 -1.624 2.734 HBW K0H 92 K0H HAK H44 H 0 1 N N N 47.793 28.961 -2.098 -6.597 1.264 0.131 HAK K0H 93 # # 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 K0H CBL CBS DOUB Y N 1 K0H CBL CBD SING Y N 2 K0H CBT CAV SING N N 3 K0H CBS CBV SING Y N 4 K0H CBD CAP DOUB Y N 5 K0H CAV NAK SING N N 6 K0H CAV OAH DOUB N N 7 K0H NAK CBF SING N N 8 K0H CBV CBI DOUB Y N 9 K0H CAP CBI SING Y N 10 K0H CAP CAT SING N N 11 K0H CBI CLAA SING N N 12 K0H CAT CBF SING N N 13 K0H CBF CAR SING N N 14 K0H OAF CAR DOUB N N 15 K0H CAR NAM SING N N 16 K0H CBO CBK DOUB N N 17 K0H CBO CD SING N N 18 K0H NAM CBR SING N N 19 K0H NAM CAW SING N N 20 K0H CBK CAW SING N N 21 K0H CG CD SING N N 22 K0H CG CB SING N N 23 K0H CBR CBW SING N N 24 K0H CD N SING N N 25 K0H CAW CBG SING N N 26 K0H CAW CBU SING N N 27 K0H CBG N SING N N 28 K0H CBG OAG DOUB N N 29 K0H CB CA SING N N 30 K0H N CA SING N N 31 K0H CA C SING N N 32 K0H CBW CBU SING N N 33 K0H CBA CBN SING N N 34 K0H CBA NAL SING N N 35 K0H C NAL SING N N 36 K0H C O DOUB N N 37 K0H CBN CAX SING N N 38 K0H NAL CAY SING N N 39 K0H CAX CAY SING N N 40 K0H CAX CBC SING N N 41 K0H CAY CAS SING N N 42 K0H OAB CAS DOUB N N 43 K0H CBC CBP DOUB N N 44 K0H CAS NAI SING N N 45 K0H CBP CBB SING N N 46 K0H NAI CBB SING N N 47 K0H NAI CAQ SING N N 48 K0H CBB CBJ SING N N 49 K0H CAQ CAU SING N N 50 K0H OAE CAU DOUB N N 51 K0H CAU OAC SING N N 52 K0H CBJ CAZ SING N N 53 K0H OAC CBM SING N N 54 K0H CA HA SING N N 55 K0H CB HB2 SING N N 56 K0H CB HB1 SING N N 57 K0H CG HG1 SING N N 58 K0H CG HG2 SING N N 59 K0H CD HD SING N N 60 K0H CAQ HAQ SING N N 61 K0H CAQ HAR SING N N 62 K0H CAT HAT SING N N 63 K0H CAT HAU SING N N 64 K0H CAX HAX SING N N 65 K0H CAY HAY SING N N 66 K0H CAZ HA0 SING N N 67 K0H CAZ HA1 SING N N 68 K0H CAZ HAZ SING N N 69 K0H CBA HBB SING N N 70 K0H CBA HBA SING N N 71 K0H CBB HBC SING N N 72 K0H CBC HBD SING N N 73 K0H CBD HBE SING N N 74 K0H CBF HBF SING N N 75 K0H CBJ HBJ SING N N 76 K0H CBJ HDL SING N N 77 K0H CBK HBK SING N N 78 K0H CBL HBL SING N N 79 K0H CBM HDM SING N N 80 K0H CBM HBM SING N N 81 K0H CBM HDN SING N N 82 K0H CBN HDO SING N N 83 K0H CBN HBN SING N N 84 K0H CBO HBO SING N N 85 K0H CBP HBP SING N N 86 K0H CBR HBR SING N N 87 K0H CBR HG3 SING N N 88 K0H CBS HBS SING N N 89 K0H CBT HG4 SING N N 90 K0H CBT HG5 SING N N 91 K0H CBT HBT SING N N 92 K0H CBU HBU SING N N 93 K0H CBU HG6 SING N N 94 K0H CBV HBV SING N N 95 K0H CBW HG7 SING N N 96 K0H CBW HBW SING N N 97 K0H NAK HAK SING N N 98 # # 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 K0H InChI InChI 1.03 "InChI=1S/C36H44ClN5O7/c1-4-25-11-10-23-15-19-39(31(23)34(47)40(25)21-30(44)49-3)33(46)29-13-12-26-14-17-36(35(48)42(26)29)16-7-18-41(36)32(45)28(38-22(2)43)20-24-8-5-6-9-27(24)37/h5-6,8-11,14,17,23,25-26,28-29,31H,4,7,12-13,15-16,18-21H2,1-3H3,(H,38,43)/t23-,25+,26-,28-,29-,31-,36+/m0/s1" K0H InChIKey InChI 1.03 VSCCVWMHHYBOGJ-WZYZTGQKSA-N K0H SMILES_CANONICAL CACTVS 3.385 "CC[C@@H]1C=C[C@H]2CCN([C@@H]2C(=O)N1CC(=O)OC)C(=O)[C@@H]3CC[C@H]4C=C[C@]5(CCCN5C(=O)[C@H](Cc6ccccc6Cl)NC(C)=O)C(=O)N34" K0H SMILES CACTVS 3.385 "CC[CH]1C=C[CH]2CCN([CH]2C(=O)N1CC(=O)OC)C(=O)[CH]3CC[CH]4C=C[C]5(CCCN5C(=O)[CH](Cc6ccccc6Cl)NC(C)=O)C(=O)N34" K0H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@H]1C=C[C@H]2CCN([C@@H]2C(=O)N1CC(=O)OC)C(=O)[C@@H]3CC[C@@H]4N3C(=O)[C@@]5(CCCN5C(=O)[C@H](Cc6ccccc6Cl)NC(=O)C)C=C4" K0H SMILES "OpenEye OEToolkits" 2.0.7 "CCC1C=CC2CCN(C2C(=O)N1CC(=O)OC)C(=O)C3CCC4N3C(=O)C5(CCCN5C(=O)C(Cc6ccccc6Cl)NC(=O)C)C=C4" # _pdbx_chem_comp_identifier.comp_id K0H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "methyl 2-[(3~{a}~{R},6~{R},8~{a}~{S})-1-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-6-ethyl-8-oxidanylidene-3,3~{a},6,8~{a}-tetrahydro-2~{H}-pyrrolo[2,3-c]azepin-7-yl]ethanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K0H "Create component" 2019-04-11 RCSB K0H "Initial release" 2020-05-13 RCSB ##