data_K0K # _chem_comp.id K0K _chem_comp.name "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]ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H42 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 680.190 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K0K _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 6RCF _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 K0K N N1 N 0 1 N N N 48.577 32.733 2.793 0.394 2.149 0.809 N K0K 1 K0K CA C1 C 0 1 N N S 49.921 33.202 3.064 1.262 2.227 -0.371 CA K0K 2 K0K C C2 C 0 1 N N N 50.335 33.053 4.427 2.305 1.140 -0.314 C K0K 3 K0K O O1 O 0 1 N N N 49.499 32.867 5.324 2.326 0.369 0.622 O K0K 4 K0K CB C3 C 0 1 N N N 49.850 34.694 2.624 1.945 3.614 -0.339 CB K0K 5 K0K CG C4 C 0 1 N N N 48.655 34.730 1.690 0.980 4.450 0.549 CG K0K 6 K0K CD C5 C 0 1 N N S 47.661 33.823 2.349 0.549 3.391 1.591 CD K0K 7 K0K CAP C6 C 0 1 Y N N 49.199 26.414 -1.084 -5.712 -1.917 -0.120 CAP K0K 8 K0K CAQ C7 C 0 1 N N N 51.461 35.290 9.132 5.755 -2.079 1.346 CAQ K0K 9 K0K CAR C8 C 0 1 N N N 47.630 29.568 0.490 -3.466 1.005 0.822 CAR K0K 10 K0K CAS C9 C 0 1 N N N 51.513 34.191 6.999 4.793 -0.548 -0.128 CAS K0K 11 K0K CAT C10 C 0 1 N N N 49.064 27.677 -0.372 -4.443 -1.110 -0.027 CAT K0K 12 K0K CAU C11 C 0 1 N N N 50.117 35.472 9.767 5.073 -3.412 1.171 CAU K0K 13 K0K CAV C12 C 0 1 N N N 45.828 27.412 -1.755 -5.173 1.300 -1.574 CAV K0K 14 K0K CAW C13 C 0 1 N N R 46.919 30.986 2.438 -1.441 1.378 2.253 CAW K0K 15 K0K CAX C14 C 0 1 N N R 53.564 33.416 6.076 5.375 0.730 -2.252 CAX K0K 16 K0K CAY C15 C 0 1 N N S 52.034 33.139 6.132 4.349 0.119 -1.330 CAY K0K 17 K0K CAZ C16 C 0 1 N N N 51.973 31.331 10.895 8.287 0.053 0.333 CAZ K0K 18 K0K CBA C17 C 0 1 N N N 52.852 33.420 3.854 3.241 1.798 -2.566 CBA K0K 19 K0K CBB C18 C 0 1 N N R 52.298 32.830 8.878 6.907 -1.716 -0.766 CBB K0K 20 K0K CBC C19 C 0 1 N N N 54.246 32.892 7.210 6.441 -0.167 -2.708 CBC K0K 21 K0K CBD C20 C 0 1 Y N N 49.610 26.401 -2.416 -6.211 -2.552 1.001 CBD K0K 22 K0K CBF C21 C 0 1 N N S 47.607 28.179 -0.199 -4.752 0.257 0.588 CBF K0K 23 K0K CBG C22 C 0 1 N N N 48.261 31.421 2.747 -0.436 1.147 1.154 CBG K0K 24 K0K CBI C23 C 0 1 Y N N 48.974 25.239 -0.409 -6.380 -2.019 -1.328 CBI K0K 25 K0K CBJ C24 C 0 1 N N N 52.018 32.770 10.403 8.177 -1.445 0.045 CBJ K0K 26 K0K CBK C25 C 0 1 N N N 46.192 31.969 1.606 -1.661 2.843 2.485 CBK K0K 27 K0K CBL C26 C 0 1 Y N N 49.700 25.209 -3.089 -7.378 -3.289 0.917 CBL K0K 28 K0K CBN C27 C 0 1 N N N 53.933 32.821 4.716 4.491 1.336 -3.360 CBN K0K 29 K0K CBO C28 C 0 1 N N N 46.661 33.286 1.542 -0.777 3.754 2.193 CBO K0K 30 K0K CBP C29 C 0 1 N N N 53.647 32.639 8.468 7.067 -1.058 -2.066 CBP K0K 31 K0K CBR C30 C 0 1 N N N 46.280 28.620 2.373 -3.025 -0.280 2.934 CBR K0K 32 K0K CBS C31 C 0 1 Y N N 49.472 24.035 -2.416 -8.046 -3.391 -0.289 CBS K0K 33 K0K CBT C32 C 0 1 N N N 44.939 27.981 -2.860 -6.048 2.087 -2.514 CBT K0K 34 K0K CBU C33 C 0 1 N N N 46.259 30.596 3.691 -0.930 0.721 3.552 CBU K0K 35 K0K CBV C34 C 0 1 Y N N 49.088 24.073 -1.093 -7.544 -2.761 -1.413 CBV K0K 36 K0K CBW C35 C 0 1 N N N 45.482 29.374 3.433 -1.656 -0.650 3.556 CBW K0K 37 K0K NAI N2 N 0 1 N N N 51.705 34.067 8.301 5.790 -1.377 0.061 NAI K0K 38 K0K NAK N3 N 0 1 N N N 46.765 28.286 -1.393 -5.603 1.022 -0.327 NAK K0K 39 K0K NAL N4 N 0 1 N N N 51.620 33.226 4.698 3.213 1.025 -1.303 NAL K0K 40 K0K NAM N5 N 0 1 N N N 46.974 29.656 1.628 -2.711 0.727 1.904 NAM K0K 41 K0K OAB O2 O 0 1 N N N 51.049 35.279 6.541 4.143 -0.298 0.865 OAB K0K 42 K0K OAC O3 O 0 1 N N N 49.957 36.482 10.509 4.925 -4.234 2.222 OAC K0K 43 K0K OAE O4 O 0 1 N N N 49.239 34.678 9.435 4.659 -3.741 0.085 OAE K0K 44 K0K OAF O5 O 0 1 N N N 48.248 30.530 0.034 -3.109 1.858 0.037 OAF K0K 45 K0K OAG O6 O 0 1 N N N 49.175 30.639 3.123 -0.375 0.075 0.590 OAG K0K 46 K0K OAH O7 O 0 1 N N N 45.698 26.217 -1.363 -4.082 0.916 -1.938 OAH K0K 47 K0K CLA CL1 CL 0 0 N N N 48.450 25.192 1.241 -5.757 -1.215 -2.735 CLAA K0K 48 K0K HA H1 H 0 1 N N N 50.631 32.684 2.402 0.667 2.123 -1.278 HA K0K 49 K0K HB2 H2 H 0 1 N N N 50.769 34.993 2.099 2.932 3.548 0.118 HB2 K0K 50 K0K HB1 H3 H 0 1 N N N 49.692 35.353 3.491 2.012 4.034 -1.342 HB1 K0K 51 K0K HG2 H4 H 0 1 N N N 48.926 34.356 0.692 1.504 5.279 1.026 HG2 K0K 52 K0K HG1 H5 H 0 1 N N N 48.256 35.751 1.603 0.126 4.806 -0.026 HG1 K0K 53 K0K HD H6 H 0 1 N N N 47.232 34.325 3.228 1.311 3.272 2.360 HD K0K 54 K0K HG3 H7 H 0 1 N N N 52.204 35.284 9.943 5.204 -1.482 2.072 HG3 K0K 55 K0K HAQ H8 H 0 1 N N N 51.633 36.162 8.484 6.773 -2.236 1.702 HAQ K0K 56 K0K HAT H9 H 0 1 N N N 49.503 27.553 0.629 -3.723 -1.635 0.600 HAT K0K 57 K0K HG4 H10 H 0 1 N N N 49.625 28.443 -0.927 -4.025 -0.973 -1.024 HG4 K0K 58 K0K HAX H11 H 0 1 N N N 53.710 34.505 6.027 5.839 1.565 -1.726 HAX K0K 59 K0K HAY H12 H 0 1 N N N 51.840 32.137 6.543 3.959 -0.698 -1.937 HAY K0K 60 K0K HG6 H13 H 0 1 N N N 51.773 31.319 11.977 8.248 0.608 -0.605 HG6 K0K 61 K0K HAZ H14 H 0 1 N N N 51.174 30.789 10.369 7.461 0.363 0.973 HAZ K0K 62 K0K HG5 H15 H 0 1 N N N 52.939 30.845 10.695 9.233 0.258 0.836 HG5 K0K 63 K0K HG7 H16 H 0 1 N N N 52.766 32.887 2.896 3.313 2.864 -2.348 HG7 K0K 64 K0K HBA H17 H 0 1 N N N 53.040 34.487 3.664 2.339 1.597 -3.145 HBA K0K 65 K0K HBB H18 H 0 1 N N N 51.722 31.997 8.450 6.865 -2.790 -0.947 HBB K0K 66 K0K HBC H19 H 0 1 N N N 55.298 32.671 7.103 6.734 -0.050 -3.741 HBC K0K 67 K0K HBD H20 H 0 1 N N N 49.857 27.326 -2.916 -5.689 -2.473 1.944 HBD K0K 68 K0K HBF H21 H 0 1 N N N 47.114 27.487 0.499 -5.271 0.119 1.537 HBF K0K 69 K0K HG8 H22 H 0 1 N N N 52.816 33.307 10.936 9.047 -1.771 -0.524 HG8 K0K 70 K0K HBJ H23 H 0 1 N N N 51.051 33.251 10.610 8.131 -1.993 0.986 HBJ K0K 71 K0K HBK H24 H 0 1 N N N 45.311 31.674 1.055 -2.600 3.158 2.916 HBK K0K 72 K0K HBL H25 H 0 1 N N N 49.948 25.195 -4.140 -7.770 -3.782 1.794 HBL K0K 73 K0K HG9 H26 H 0 1 N N N 53.883 31.722 4.726 4.987 2.184 -3.832 HG9 K0K 74 K0K HBN H27 H 0 1 N N N 54.935 33.139 4.391 4.224 0.581 -4.099 HBN K0K 75 K0K HBO H28 H 0 1 N N N 46.211 33.938 0.808 -1.003 4.792 2.390 HBO K0K 76 K0K HBP H29 H 0 1 N N N 54.309 32.245 9.225 7.928 -1.423 -2.605 HBP K0K 77 K0K HHA H30 H 0 1 N N N 45.608 28.052 1.713 -3.485 -1.157 2.480 HHA K0K 78 K0K HBR H31 H 0 1 N N N 46.999 27.933 2.844 -3.684 0.143 3.693 HBR K0K 79 K0K HBS H32 H 0 1 N N N 49.593 23.087 -2.920 -8.957 -3.967 -0.355 HBS K0K 80 K0K HHB H33 H 0 1 N N N 44.237 27.206 -3.202 -5.838 3.151 -2.401 HHB K0K 81 K0K HHC H34 H 0 1 N N N 44.374 28.841 -2.470 -5.844 1.784 -3.541 HHC K0K 82 K0K HBT H35 H 0 1 N N N 45.566 28.306 -3.704 -7.096 1.897 -2.281 HBT K0K 83 K0K HBU H36 H 0 1 N N N 47.015 30.401 4.466 0.151 0.586 3.516 HBU K0K 84 K0K HHD H37 H 0 1 N N N 45.589 31.401 4.026 -1.214 1.314 4.421 HHD K0K 85 K0K HBV H38 H 0 1 N N N 48.871 23.145 -0.585 -8.067 -2.840 -2.355 HBV K0K 86 K0K HBW H39 H 0 1 N N N 44.479 29.625 3.057 -1.777 -1.025 4.573 HBW K0K 87 K0K HHE H40 H 0 1 N N N 45.390 28.773 4.349 -1.127 -1.374 2.935 HHE K0K 88 K0K HAK H41 H 0 1 N N N 46.905 29.080 -1.984 -6.476 1.329 -0.035 HAK K0K 89 K0K H1 H42 H 0 1 N N N 49.047 36.538 10.776 4.482 -5.077 2.061 H1 K0K 90 # # 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 K0K CBL CBS DOUB Y N 1 K0K CBL CBD SING Y N 2 K0K CBT CAV SING N N 3 K0K CBS CBV SING Y N 4 K0K CBD CAP DOUB Y N 5 K0K CAV NAK SING N N 6 K0K CAV OAH DOUB N N 7 K0K NAK CBF SING N N 8 K0K CBV CBI DOUB Y N 9 K0K CAP CBI SING Y N 10 K0K CAP CAT SING N N 11 K0K CBI CLA SING N N 12 K0K CAT CBF SING N N 13 K0K CBF CAR SING N N 14 K0K OAF CAR DOUB N N 15 K0K CAR NAM SING N N 16 K0K CBO CBK DOUB N N 17 K0K CBO CD SING N N 18 K0K CBK CAW SING N N 19 K0K NAM CBR SING N N 20 K0K NAM CAW SING N N 21 K0K CG CD SING N N 22 K0K CG CB SING N N 23 K0K CD N SING N N 24 K0K CBR CBW SING N N 25 K0K CAW CBG SING N N 26 K0K CAW CBU SING N N 27 K0K CB CA SING N N 28 K0K CBG N SING N N 29 K0K CBG OAG DOUB N N 30 K0K N CA SING N N 31 K0K CA C SING N N 32 K0K CBW CBU SING N N 33 K0K CBA NAL SING N N 34 K0K CBA CBN SING N N 35 K0K C NAL SING N N 36 K0K C O DOUB N N 37 K0K NAL CAY SING N N 38 K0K CBN CAX SING N N 39 K0K CAX CAY SING N N 40 K0K CAX CBC SING N N 41 K0K CAY CAS SING N N 42 K0K OAB CAS DOUB N N 43 K0K CAS NAI SING N N 44 K0K CBC CBP DOUB N N 45 K0K NAI CBB SING N N 46 K0K NAI CAQ SING N N 47 K0K CBP CBB SING N N 48 K0K CBB CBJ SING N N 49 K0K CAQ CAU SING N N 50 K0K OAE CAU DOUB N N 51 K0K CAU OAC SING N N 52 K0K CBJ CAZ SING N N 53 K0K CA HA SING N N 54 K0K CB HB2 SING N N 55 K0K CB HB1 SING N N 56 K0K CG HG2 SING N N 57 K0K CG HG1 SING N N 58 K0K CD HD SING N N 59 K0K CAQ HG3 SING N N 60 K0K CAQ HAQ SING N N 61 K0K CAT HAT SING N N 62 K0K CAT HG4 SING N N 63 K0K CAX HAX SING N N 64 K0K CAY HAY SING N N 65 K0K CAZ HG6 SING N N 66 K0K CAZ HAZ SING N N 67 K0K CAZ HG5 SING N N 68 K0K CBA HG7 SING N N 69 K0K CBA HBA SING N N 70 K0K CBB HBB SING N N 71 K0K CBC HBC SING N N 72 K0K CBD HBD SING N N 73 K0K CBF HBF SING N N 74 K0K CBJ HG8 SING N N 75 K0K CBJ HBJ SING N N 76 K0K CBK HBK SING N N 77 K0K CBL HBL SING N N 78 K0K CBN HG9 SING N N 79 K0K CBN HBN SING N N 80 K0K CBO HBO SING N N 81 K0K CBP HBP SING N N 82 K0K CBR HHA SING N N 83 K0K CBR HBR SING N N 84 K0K CBS HBS SING N N 85 K0K CBT HHB SING N N 86 K0K CBT HHC SING N N 87 K0K CBT HBT SING N N 88 K0K CBU HBU SING N N 89 K0K CBU HHD SING N N 90 K0K CBV HBV SING N N 91 K0K CBW HBW SING N N 92 K0K CBW HHE SING N N 93 K0K NAK HAK SING N N 94 K0K OAC H1 SING N N 95 # # 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 K0K InChI InChI 1.03 "InChI=1S/C35H42ClN5O7/c1-3-24-10-9-22-14-18-38(30(22)33(47)39(24)20-29(43)44)32(46)28-12-11-25-13-16-35(34(48)41(25)28)15-6-17-40(35)31(45)27(37-21(2)42)19-23-7-4-5-8-26(23)36/h4-5,7-10,13,16,22,24-25,27-28,30H,3,6,11-12,14-15,17-20H2,1-2H3,(H,37,42)(H,43,44)/t22-,24+,25-,27-,28-,30-,35+/m0/s1" K0K InChIKey InChI 1.03 VKBPCLAGXRQASF-TUFUIHJKSA-N K0K SMILES_CANONICAL CACTVS 3.385 "CC[C@@H]1C=C[C@H]2CCN([C@@H]2C(=O)N1CC(O)=O)C(=O)[C@@H]3CC[C@H]4C=C[C@]5(CCCN5C(=O)[C@H](Cc6ccccc6Cl)NC(C)=O)C(=O)N34" K0K SMILES CACTVS 3.385 "CC[CH]1C=C[CH]2CCN([CH]2C(=O)N1CC(O)=O)C(=O)[CH]3CC[CH]4C=C[C]5(CCCN5C(=O)[CH](Cc6ccccc6Cl)NC(C)=O)C(=O)N34" K0K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@H]1C=C[C@H]2CCN([C@@H]2C(=O)N1CC(=O)O)C(=O)[C@@H]3CC[C@@H]4N3C(=O)[C@@]5(CCCN5C(=O)[C@H](Cc6ccccc6Cl)NC(=O)C)C=C4" K0K SMILES "OpenEye OEToolkits" 2.0.7 "CCC1C=CC2CCN(C2C(=O)N1CC(=O)O)C(=O)C3CCC4N3C(=O)C5(CCCN5C(=O)C(Cc6ccccc6Cl)NC(=O)C)C=C4" # _pdbx_chem_comp_identifier.comp_id K0K _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 "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]ethanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K0K "Create component" 2019-04-11 RCSB K0K "Initial release" 2020-05-13 RCSB ##