data_K1N # _chem_comp.id K1N _chem_comp.name "(3~{S},7~{R},10~{R},13~{S})-4-[(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-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H40 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 2019-04-16 _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 678.174 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K1N _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 6RD2 _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 K1N CAM C1 C 0 1 N N N 23.833 22.719 25.268 -5.904 3.744 -0.950 CAM K1N 1 K1N CAS C2 C 0 1 N N N 26.907 24.584 19.319 -1.102 -1.502 2.817 CAS K1N 2 K1N CAU C3 C 0 1 N N N 27.592 26.459 20.597 -0.509 0.257 1.165 CAU K1N 3 K1N CAK C4 C 0 1 N N N 23.635 23.550 24.002 -5.130 2.472 -0.718 CAK K1N 4 K1N CAQ C5 C 0 1 N N N 24.758 24.512 20.276 -3.263 -1.725 1.791 CAQ K1N 5 K1N CAR C6 C 0 1 N N N 25.790 23.667 19.499 -1.950 -2.518 2.007 CAR K1N 6 K1N CAT C7 C 0 1 N N R 27.073 25.138 20.713 -1.516 -0.146 2.210 CAT K1N 7 K1N N N1 N 0 1 N N N 23.964 24.824 24.100 -5.624 1.522 0.100 N K1N 8 K1N CA C8 C 0 1 N N S 23.908 25.635 22.881 -4.872 0.285 0.326 CA K1N 9 K1N C C9 C 0 1 N N N 25.381 25.717 22.383 -3.528 0.616 0.923 C K1N 10 K1N O O1 O 0 1 N N N 26.274 26.219 23.070 -3.074 1.735 0.810 O K1N 11 K1N CB C10 C 0 1 N N N 23.419 27.065 23.066 -4.673 -0.441 -1.006 CB K1N 12 K1N CG C11 C 0 1 Y N N 22.003 27.181 23.401 -6.011 -0.880 -1.543 CG K1N 13 K1N CD1 C12 C 0 1 Y N N 20.939 27.022 22.528 -6.616 -2.021 -1.045 CD1 K1N 14 K1N CD2 C13 C 0 1 Y N N 21.670 27.538 24.675 -6.636 -0.141 -2.529 CD2 K1N 15 K1N CE1 C14 C 0 1 Y N N 19.598 27.187 22.862 -7.844 -2.424 -1.539 CE1 K1N 16 K1N CE2 C15 C 0 1 Y N N 20.339 27.615 25.070 -7.864 -0.544 -3.022 CE2 K1N 17 K1N CZ C16 C 0 1 Y N N 19.301 27.519 24.172 -8.466 -1.687 -2.529 CZ K1N 18 K1N CAX C17 C 0 1 N N N 27.900 24.290 21.543 -1.608 0.883 3.298 CAX K1N 19 K1N CAY C18 C 0 1 N N N 29.266 24.563 21.658 -0.639 1.702 3.591 CAY K1N 20 K1N CAZ C19 C 0 1 N N S 29.865 25.625 20.959 0.663 1.673 2.845 CAZ K1N 21 K1N CBA C20 C 0 1 N N N 30.869 26.428 21.802 1.212 3.105 2.652 CBA K1N 22 K1N CBB C21 C 0 1 N N N 31.064 27.523 20.793 2.117 2.909 1.403 CBB K1N 23 K1N CBC C22 C 0 1 N N S 29.612 27.958 20.499 1.314 1.895 0.556 CBC K1N 24 K1N CBD C23 C 0 1 N N N 29.506 28.461 19.165 2.253 0.916 -0.101 CBD K1N 25 K1N CBG C24 C 0 1 N N S 29.720 30.380 17.627 4.238 0.557 -1.586 CBG K1N 26 K1N CBH C25 C 0 1 N N N 30.453 29.749 16.588 4.701 -0.614 -0.847 CBH K1N 27 K1N CBK C26 C 0 1 N N S 30.907 29.478 14.159 6.378 -2.224 -0.001 CBK K1N 28 K1N CBL C27 C 0 1 N N N 32.208 30.061 13.930 6.335 -1.582 1.362 CBL K1N 29 K1N CBN C28 C 0 1 N N N 29.877 29.812 13.077 7.831 -2.546 -0.377 CBN K1N 30 K1N CBO C29 C 0 1 N N N 29.532 31.260 13.433 8.122 -1.689 -1.625 CBO K1N 31 K1N CBP C30 C 0 1 N N R 29.281 31.115 14.908 6.712 -1.362 -2.183 CBP K1N 32 K1N CBQ C31 C 0 1 N N N 29.451 32.381 15.538 6.818 -0.137 -3.008 CBQ K1N 33 K1N CBR C32 C 0 1 N N N 29.893 32.679 16.837 6.304 1.013 -2.919 CBR K1N 34 K1N CBS C33 C 0 1 N N R 30.312 31.773 17.830 5.335 1.549 -1.956 CBS K1N 35 K1N CBT C34 C 0 1 N N N 29.780 32.093 19.222 4.515 2.753 -2.462 CBT K1N 36 K1N CBU C35 C 0 1 N N N 30.263 30.829 19.887 3.278 2.725 -1.528 CBU K1N 37 K1N NAP N2 N 0 1 N N N 25.667 25.178 21.210 -2.832 -0.331 1.581 NAP K1N 38 K1N NAW N3 N 0 1 N N N 28.901 26.694 20.651 0.415 1.186 1.473 NAW K1N 39 K1N NBF N4 N 0 1 N N N 29.829 29.733 18.958 3.170 1.353 -0.987 NBF K1N 40 K1N NBJ N5 N 0 1 N N N 30.233 30.048 15.324 5.841 -1.287 -1.012 NBJ K1N 41 K1N OAL O2 O 0 1 N N N 23.086 23.063 23.007 -4.062 2.303 -1.267 OAL K1N 42 K1N OAV O3 O 0 1 N N N 26.876 27.407 20.389 -0.530 -0.248 0.063 OAV K1N 43 K1N OBE O4 O 0 1 N N N 29.091 27.748 18.250 2.184 -0.265 0.168 OBE K1N 44 K1N OBI O5 O 0 1 N N N 31.365 28.925 16.775 3.961 -1.024 0.022 OBI K1N 45 K1N OBM O6 O 0 1 N N N 32.472 31.235 14.178 5.904 -0.461 1.489 OBM K1N 46 K1N CL1 CL1 CL 0 0 N N N 21.270 26.636 20.886 -5.834 -2.947 0.198 CLAA K1N 47 K1N HAM H1 H 0 1 N N N 23.425 21.709 25.112 -6.830 3.715 -0.377 HAM K1N 48 K1N HZL H2 H 0 1 N N N 24.907 22.649 25.496 -5.305 4.597 -0.630 HZL K1N 49 K1N HZM H3 H 0 1 N N N 23.310 23.200 26.108 -6.135 3.840 -2.010 HZM K1N 50 K1N HAS H4 H 0 1 N N N 27.812 24.054 18.987 -1.356 -1.545 3.876 HAS K1N 51 K1N HZP H5 H 0 1 N N N 26.662 25.378 18.598 -0.037 -1.683 2.667 HZP K1N 52 K1N HZN H6 H 0 1 N N N 24.237 25.229 19.624 -3.790 -2.096 0.912 HZN K1N 53 K1N HAQ H7 H 0 1 N N N 24.019 23.885 20.796 -3.901 -1.797 2.672 HAQ K1N 54 K1N HZO H8 H 0 1 N N N 25.385 23.345 18.529 -1.474 -2.753 1.055 HZO K1N 55 K1N HAR H9 H 0 1 N N N 26.095 22.784 20.081 -2.132 -3.424 2.586 HAR K1N 56 K1N H H10 H 0 1 N N N 24.242 25.222 24.975 -6.478 1.657 0.540 H K1N 57 K1N HA H11 H 0 1 N N N 23.297 25.133 22.116 -5.425 -0.357 1.011 HA K1N 58 K1N HB2 H12 H 0 1 N N N 24.003 27.526 23.876 -4.199 0.232 -1.720 HB2 K1N 59 K1N HB1 H13 H 0 1 N N N 23.597 27.613 22.129 -4.039 -1.314 -0.853 HB1 K1N 60 K1N HD2 H14 H 0 1 N N N 22.451 27.764 25.386 -6.167 0.752 -2.915 HD2 K1N 61 K1N HE1 H15 H 0 1 N N N 18.818 27.061 22.126 -8.316 -3.314 -1.151 HE1 K1N 62 K1N HE2 H16 H 0 1 N N N 20.112 27.755 26.117 -8.352 0.034 -3.792 HE2 K1N 63 K1N HZ H17 H 0 1 N N N 18.282 27.698 24.481 -9.425 -2.001 -2.914 HZ K1N 64 K1N HAX H18 H 0 1 N N N 27.466 23.453 22.069 -2.524 0.948 3.866 HAX K1N 65 K1N HAY H19 H 0 1 N N N 29.875 23.943 22.299 -0.775 2.417 4.389 HAY K1N 66 K1N HAZ H20 H 0 1 N N N 30.356 25.274 20.039 1.390 1.046 3.361 HAZ K1N 67 K1N HZQ H21 H 0 1 N N N 31.794 25.870 22.010 0.407 3.810 2.446 HZQ K1N 68 K1N HBA H22 H 0 1 N N N 30.439 26.790 22.747 1.797 3.421 3.516 HBA K1N 69 K1N HZR H23 H 0 1 N N N 31.559 27.146 19.886 2.242 3.848 0.865 HZR K1N 70 K1N HBB H24 H 0 1 N N N 31.652 28.353 21.213 3.085 2.497 1.688 HBB K1N 71 K1N HBC H25 H 0 1 N N N 29.280 28.697 21.243 0.733 2.421 -0.201 HBC K1N 72 K1N HBG H26 H 0 1 N N N 28.660 30.477 17.349 3.843 0.179 -2.529 HBG K1N 73 K1N HBK H27 H 0 1 N N N 30.986 28.386 14.261 5.787 -3.139 0.004 HBK K1N 74 K1N HZS H29 H 0 1 N N N 28.995 29.159 13.145 8.503 -2.272 0.436 HZS K1N 75 K1N HBN H30 H 0 1 N N N 30.312 29.737 12.069 7.935 -3.606 -0.613 HBN K1N 76 K1N HBO H31 H 0 1 N N N 30.370 31.942 13.227 8.646 -0.775 -1.347 HBO K1N 77 K1N HZT H32 H 0 1 N N N 28.636 31.609 12.899 8.700 -2.257 -2.353 HZT K1N 78 K1N HBP H33 H 0 1 N N N 28.252 30.756 15.059 6.383 -2.182 -2.821 HBP K1N 79 K1N HBQ H34 H 0 1 N N N 29.204 33.237 14.927 7.470 -0.250 -3.861 HBQ K1N 80 K1N HBR H35 H 0 1 N N N 29.914 33.725 17.106 6.630 1.714 -3.673 HBR K1N 81 K1N HBS H36 H 0 1 N N N 31.409 31.702 17.865 5.861 1.849 -1.050 HBS K1N 82 K1N HBT H37 H 0 1 N N N 30.236 32.997 19.651 5.073 3.681 -2.339 HBT K1N 83 K1N HZU H38 H 0 1 N N N 28.684 32.190 19.244 4.220 2.611 -3.501 HZU K1N 84 K1N HBU H39 H 0 1 N N N 29.799 30.708 20.877 3.413 3.435 -0.713 HBU K1N 85 K1N HZV H40 H 0 1 N N N 31.358 30.839 19.994 2.381 2.974 -2.094 HZV K1N 86 K1N O1 O7 O 0 1 N Y N 33.083 29.260 13.352 6.777 -2.257 2.435 O1 K1N 87 K1N H1 H41 H 0 1 N N N 33.887 29.737 13.183 6.730 -1.804 3.288 H1 K1N 88 # # 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 K1N CBN CBO SING N N 1 K1N CBN CBK SING N N 2 K1N CBO CBP SING N N 3 K1N CBL CBK SING N N 4 K1N CBL OBM DOUB N N 5 K1N CBK NBJ SING N N 6 K1N CBP NBJ SING N N 7 K1N CBP CBQ SING N N 8 K1N NBJ CBH SING N N 9 K1N CBQ CBR DOUB N N 10 K1N CBH OBI DOUB N N 11 K1N CBH CBG SING N N 12 K1N CBR CBS SING N N 13 K1N CBG CBS SING N N 14 K1N CBG NBF SING N N 15 K1N CBS CBT SING N N 16 K1N OBE CBD DOUB N N 17 K1N NBF CBD SING N N 18 K1N NBF CBU SING N N 19 K1N CBD CBC SING N N 20 K1N CBT CBU SING N N 21 K1N CAS CAR SING N N 22 K1N CAS CAT SING N N 23 K1N CAR CAQ SING N N 24 K1N CAQ NAP SING N N 25 K1N OAV CAU DOUB N N 26 K1N CBC NAW SING N N 27 K1N CBC CBB SING N N 28 K1N CAU NAW SING N N 29 K1N CAU CAT SING N N 30 K1N NAW CAZ SING N N 31 K1N CAT NAP SING N N 32 K1N CAT CAX SING N N 33 K1N CBB CBA SING N N 34 K1N CL1 CD1 SING N N 35 K1N CAZ CAY SING N N 36 K1N CAZ CBA SING N N 37 K1N NAP C SING N N 38 K1N CAX CAY DOUB N N 39 K1N C CA SING N N 40 K1N C O DOUB N N 41 K1N CD1 CE1 DOUB Y N 42 K1N CD1 CG SING Y N 43 K1N CE1 CZ SING Y N 44 K1N CA CB SING N N 45 K1N CA N SING N N 46 K1N OAL CAK DOUB N N 47 K1N CB CG SING N N 48 K1N CG CD2 DOUB Y N 49 K1N CAK N SING N N 50 K1N CAK CAM SING N N 51 K1N CZ CE2 DOUB Y N 52 K1N CD2 CE2 SING Y N 53 K1N CAM HAM SING N N 54 K1N CAM HZL SING N N 55 K1N CAM HZM SING N N 56 K1N CAS HAS SING N N 57 K1N CAS HZP SING N N 58 K1N CAQ HZN SING N N 59 K1N CAQ HAQ SING N N 60 K1N CAR HZO SING N N 61 K1N CAR HAR SING N N 62 K1N N H SING N N 63 K1N CA HA SING N N 64 K1N CB HB2 SING N N 65 K1N CB HB1 SING N N 66 K1N CD2 HD2 SING N N 67 K1N CE1 HE1 SING N N 68 K1N CE2 HE2 SING N N 69 K1N CZ HZ SING N N 70 K1N CAX HAX SING N N 71 K1N CAY HAY SING N N 72 K1N CAZ HAZ SING N N 73 K1N CBA HZQ SING N N 74 K1N CBA HBA SING N N 75 K1N CBB HZR SING N N 76 K1N CBB HBB SING N N 77 K1N CBC HBC SING N N 78 K1N CBG HBG SING N N 79 K1N CBK HBK SING N N 80 K1N CBN HZS SING N N 81 K1N CBN HBN SING N N 82 K1N CBO HBO SING N N 83 K1N CBO HZT SING N N 84 K1N CBP HBP SING N N 85 K1N CBQ HBQ SING N N 86 K1N CBR HBR SING N N 87 K1N CBS HBS SING N N 88 K1N CBT HBT SING N N 89 K1N CBT HZU SING N N 90 K1N CBU HBU SING N N 91 K1N CBU HZV SING N N 92 K1N CBL O1 SING N N 93 K1N O1 H1 SING N N 94 # # 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 K1N InChI InChI 1.03 "InChI=1S/C35H40ClN5O7/c1-20(42)37-26(19-22-5-2-3-6-25(22)36)30(43)39-17-4-15-35(39)16-13-24-9-11-27(41(24)34(35)48)31(44)38-18-14-21-7-8-23-10-12-28(33(46)47)40(23)32(45)29(21)38/h2-3,5-8,13,16,21,23-24,26-29H,4,9-12,14-15,17-19H2,1H3,(H,37,42)(H,46,47)/t21-,23-,24-,26-,27-,28-,29-,35+/m0/s1" K1N InChIKey InChI 1.03 AYDUPBNKBXOHLZ-QHVDBZGRSA-N K1N SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CCC[C@]23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5CC[C@@H]6C=C[C@H]7CC[C@H](N7C(=O)[C@@H]56)C(O)=O" K1N SMILES CACTVS 3.385 "CC(=O)N[CH](Cc1ccccc1Cl)C(=O)N2CCC[C]23C=C[CH]4CC[CH](N4C3=O)C(=O)N5CC[CH]6C=C[CH]7CC[CH](N7C(=O)[CH]56)C(O)=O" K1N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CCC[C@]23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5CC[C@H]6[C@H]5C(=O)N7[C@H](CC[C@H]7C(=O)O)C=C6" K1N SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)NC(Cc1ccccc1Cl)C(=O)N2CCCC23C=CC4CCC(N4C3=O)C(=O)N5CCC6C5C(=O)N7C(CCC7C(=O)O)C=C6" # _pdbx_chem_comp_identifier.comp_id K1N _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 "(3~{S},7~{R},10~{R},13~{S})-4-[(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-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic 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 K1N "Create component" 2019-04-16 RCSB K1N "Initial release" 2020-05-13 RCSB ##