data_KAL # _chem_comp.id KAL _chem_comp.name Kalimantacin _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H48 N2 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms batumin _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-21 _chem_comp.pdbx_modified_date 2021-03-01 _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 548.711 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KAL _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 6QIW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 KAL C01 C1 C 0 1 N N N -19.364 -14.132 -77.755 7.359 1.780 -2.890 C01 KAL 1 KAL C02 C2 C 0 1 N N N -19.223 -14.688 -78.936 7.955 1.719 -1.725 C02 KAL 2 KAL C03 C3 C 0 1 N N N -19.858 -16.071 -79.193 7.621 2.723 -0.653 C03 KAL 3 KAL C04 C4 C 0 1 N N N -18.929 -17.217 -79.619 6.519 2.161 0.247 C04 KAL 4 KAL C05 C5 C 0 1 N N N -17.881 -17.501 -78.569 6.184 3.165 1.319 C05 KAL 5 KAL C06 C6 C 0 1 N N N -16.599 -17.301 -78.768 4.934 3.592 1.463 C06 KAL 6 KAL C07 C7 C 0 1 N N N -15.986 -16.763 -80.048 3.902 3.185 0.497 C07 KAL 7 KAL C08 C8 C 0 1 N N N -14.662 -16.662 -80.125 2.680 3.701 0.573 C08 KAL 8 KAL C09 C9 C 0 1 N N N -13.984 -16.122 -81.405 1.623 3.284 -0.417 C09 KAL 9 KAL C10 C10 C 0 1 N N S -12.564 -16.691 -81.604 0.395 2.767 0.336 C10 KAL 10 KAL C11 C11 C 0 1 N N N -11.817 -15.835 -82.639 0.763 1.492 1.097 C11 KAL 11 KAL C12 C12 C 0 1 N N N -12.716 -18.147 -82.083 -0.723 2.461 -0.662 C12 KAL 12 KAL C13 C13 C 0 1 N N N -11.453 -18.994 -82.204 -1.971 2.070 0.086 C13 KAL 13 KAL O14 O1 O 0 1 N N N -10.446 -18.610 -81.676 -1.967 2.040 1.294 O14 KAL 14 KAL C15 C14 C 0 1 N N N -11.627 -20.311 -83.035 -3.225 1.717 -0.672 C15 KAL 15 KAL C16 C15 C 0 1 N N R -10.684 -21.549 -82.899 -4.336 1.361 0.318 C16 KAL 16 KAL O17 O2 O 0 1 N N N -10.447 -21.901 -81.576 -4.674 2.514 1.091 O17 KAL 17 KAL C18 C16 C 0 1 N N N -11.281 -22.797 -83.593 -5.570 0.883 -0.450 C18 KAL 18 KAL N19 N1 N 0 1 N N N -11.507 -22.503 -85.002 -6.633 0.541 0.497 N19 KAL 19 KAL C20 C17 C 0 1 N N N -10.419 -22.544 -85.993 -7.821 0.094 0.045 C20 KAL 20 KAL O21 O3 O 0 1 N N N -9.284 -22.822 -85.709 -8.009 -0.026 -1.148 O21 KAL 21 KAL C22 C18 C 0 1 N N R -10.789 -22.146 -87.438 -8.915 -0.257 1.019 C22 KAL 22 KAL C23 C19 C 0 1 N N N -10.658 -23.258 -88.495 -8.431 -1.371 1.950 C23 KAL 23 KAL C24 C20 C 0 1 N N R -9.863 -20.977 -87.767 -10.149 -0.735 0.251 C24 KAL 24 KAL C25 C21 C 0 1 N N N -10.476 -20.176 -88.932 -10.633 0.379 -0.680 C25 KAL 25 KAL O26 O4 O 0 1 N N N -9.742 -20.319 -86.540 -9.806 -1.907 -0.535 O26 KAL 26 KAL C27 C22 C 0 1 N N N -9.107 -19.079 -86.406 -10.787 -2.801 -0.759 C27 KAL 27 KAL N28 N2 N 0 1 N N N -9.727 -18.067 -85.560 -10.536 -3.911 -1.481 N28 KAL 28 KAL O29 O5 O 0 1 N N N -8.085 -18.838 -86.944 -11.900 -2.608 -0.311 O29 KAL 29 KAL C30 C23 C 0 1 N N N -18.426 -13.911 -79.983 8.976 0.643 -1.458 C30 KAL 30 KAL C31 C24 C 0 1 N N R -19.061 -13.882 -81.350 8.301 -0.539 -0.760 C31 KAL 31 KAL C32 C25 C 0 1 N N N -20.566 -13.639 -81.226 7.273 -1.169 -1.702 C32 KAL 32 KAL C33 C26 C 0 1 N N N -18.407 -12.766 -82.162 9.356 -1.582 -0.386 C33 KAL 33 KAL C34 C27 C 0 1 N N N -17.017 -13.169 -82.668 8.711 -2.688 0.409 C34 KAL 34 KAL C35 C28 C 0 1 N N N -16.947 -14.470 -83.445 8.536 -2.542 1.899 C35 KAL 35 KAL C36 C29 C 0 1 N N N -15.957 -12.379 -82.440 8.295 -3.793 -0.205 C36 KAL 36 KAL C37 C30 C 0 1 N N N -14.533 -12.678 -82.916 7.819 -4.937 0.585 C37 KAL 37 KAL O38 O6 O 0 1 N N N -13.543 -12.251 -82.262 7.286 -6.009 -0.034 O38 KAL 38 KAL O39 O7 O 0 1 N N N -14.316 -13.340 -83.961 7.907 -4.918 1.797 O39 KAL 39 KAL H1 H1 H 0 1 N N N -19.918 -14.642 -76.981 7.598 1.060 -3.658 H1 KAL 40 KAL H2 H2 H 0 1 N N N -18.926 -13.165 -77.558 6.624 2.548 -3.080 H2 KAL 41 KAL H3 H3 H 0 1 N N N -20.609 -15.945 -79.987 8.509 2.927 -0.056 H3 KAL 42 KAL H4 H4 H 0 1 N N N -20.356 -16.381 -78.263 7.275 3.647 -1.116 H4 KAL 43 KAL H5 H5 H 0 1 N N N -19.530 -18.124 -79.778 5.630 1.957 -0.350 H5 KAL 44 KAL H6 H6 H 0 1 N N N -18.428 -16.940 -80.558 6.865 1.236 0.711 H6 KAL 45 KAL H7 H7 H 0 1 N N N -18.201 -17.886 -77.612 6.961 3.538 1.971 H7 KAL 46 KAL H8 H8 H 0 1 N N N -15.927 -17.538 -77.956 4.676 4.238 2.289 H8 KAL 47 KAL H9 H9 H 0 1 N N N -16.611 -16.469 -80.878 4.138 2.466 -0.274 H9 KAL 48 KAL H10 H10 H 0 1 N N N -14.054 -16.961 -79.284 2.445 4.420 1.344 H10 KAL 49 KAL H11 H11 H 0 1 N N N -13.919 -15.026 -81.335 1.341 4.140 -1.029 H11 KAL 50 KAL H12 H12 H 0 1 N N N -14.600 -16.398 -82.274 2.016 2.494 -1.056 H12 KAL 51 KAL H13 H13 H 0 1 N N N -12.022 -16.672 -80.647 0.056 3.526 1.041 H13 KAL 52 KAL H14 H14 H 0 1 N N N -11.726 -14.804 -82.266 1.560 1.711 1.808 H14 KAL 53 KAL H15 H15 H 0 1 N N N -10.814 -16.254 -82.806 -0.112 1.124 1.633 H15 KAL 54 KAL H16 H16 H 0 1 N N N -12.376 -15.834 -83.586 1.103 0.734 0.392 H16 KAL 55 KAL H17 H17 H 0 1 N N N -13.187 -18.118 -83.077 -0.924 3.346 -1.266 H17 KAL 56 KAL H18 H18 H 0 1 N N N -13.386 -18.657 -81.375 -0.416 1.641 -1.311 H18 KAL 57 KAL H19 H19 H 0 1 N N N -11.575 -20.009 -84.091 -3.536 2.569 -1.276 H19 KAL 58 KAL H20 H20 H 0 1 N N N -12.639 -20.678 -82.808 -3.029 0.864 -1.321 H20 KAL 59 KAL H21 H21 H 0 1 N N N -9.736 -21.305 -83.400 -3.991 0.567 0.981 H21 KAL 60 KAL H22 H22 H 0 1 N N N -10.078 -21.159 -81.112 -4.989 3.262 0.565 H22 KAL 61 KAL H23 H23 H 0 1 N N N -12.236 -23.062 -83.115 -5.915 1.676 -1.113 H23 KAL 62 KAL H24 H24 H 0 1 N N N -10.579 -23.639 -83.501 -5.312 0.003 -1.040 H24 KAL 63 KAL H25 H25 H 0 1 N N N -12.430 -22.266 -85.305 -6.483 0.637 1.451 H25 KAL 64 KAL H26 H26 H 0 1 N N N -11.827 -21.783 -87.442 -9.173 0.622 1.609 H26 KAL 65 KAL H27 H27 H 0 1 N N N -11.332 -24.089 -88.239 -8.174 -2.251 1.360 H27 KAL 66 KAL H28 H28 H 0 1 N N N -10.928 -22.858 -89.483 -7.552 -1.031 2.497 H28 KAL 67 KAL H29 H29 H 0 1 N N N -9.620 -23.622 -88.518 -9.223 -1.625 2.655 H29 KAL 68 KAL H30 H30 H 0 1 N N N -8.890 -21.376 -88.089 -10.941 -0.989 0.956 H30 KAL 69 KAL H31 H31 H 0 1 N N N -9.819 -19.329 -89.181 -9.842 0.633 -1.385 H31 KAL 70 KAL H32 H32 H 0 1 N N N -10.581 -20.829 -89.811 -11.512 0.038 -1.227 H32 KAL 71 KAL H33 H33 H 0 1 N N N -11.466 -19.798 -88.636 -10.891 1.258 -0.090 H33 KAL 72 KAL H34 H34 H 0 1 N N N -9.286 -17.177 -85.440 -9.647 -4.066 -1.839 H34 KAL 73 KAL H35 H35 H 0 1 N N N -10.593 -18.262 -85.100 -11.243 -4.555 -1.643 H35 KAL 74 KAL H36 H36 H 0 1 N N N -17.433 -14.375 -80.074 9.408 0.309 -2.401 H36 KAL 75 KAL H37 H37 H 0 1 N N N -18.316 -12.874 -79.632 9.764 1.041 -0.818 H37 KAL 76 KAL H38 H38 H 0 1 N N N -18.890 -14.845 -81.854 7.800 -0.190 0.143 H38 KAL 77 KAL H39 H39 H 0 1 N N N -21.022 -14.450 -80.639 6.741 -1.965 -1.181 H39 KAL 78 KAL H40 H40 H 0 1 N N N -20.742 -12.678 -80.721 6.562 -0.408 -2.025 H40 KAL 79 KAL H41 H41 H 0 1 N N N -21.017 -13.614 -82.229 7.783 -1.582 -2.572 H41 KAL 80 KAL H42 H42 H 0 1 N N N -18.310 -11.874 -81.526 9.795 -1.996 -1.294 H42 KAL 81 KAL H43 H43 H 0 1 N N N -19.047 -12.533 -83.026 10.136 -1.112 0.213 H43 KAL 82 KAL H44 H44 H 0 1 N N N -17.947 -14.925 -83.490 9.359 -3.040 2.411 H44 KAL 83 KAL H45 H45 H 0 1 N N N -16.590 -14.269 -84.466 8.531 -1.484 2.162 H45 KAL 84 KAL H46 H46 H 0 1 N N N -16.253 -15.160 -82.943 7.592 -2.996 2.200 H46 KAL 85 KAL H47 H47 H 0 1 N N N -16.120 -11.469 -81.882 8.306 -3.849 -1.283 H47 KAL 86 KAL H48 H48 H 0 1 N N N -12.739 -12.516 -82.694 6.987 -6.737 0.527 H48 KAL 87 # # 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 KAL C25 C24 SING N N 1 KAL C23 C22 SING N N 2 KAL C24 C22 SING N N 3 KAL C24 O26 SING N N 4 KAL C22 C20 SING N N 5 KAL O29 C27 DOUB N N 6 KAL O26 C27 SING N N 7 KAL C27 N28 SING N N 8 KAL C20 O21 DOUB N N 9 KAL C20 N19 SING N N 10 KAL N19 C18 SING N N 11 KAL O39 C37 DOUB N N 12 KAL C18 C16 SING N N 13 KAL C35 C34 SING N N 14 KAL C15 C16 SING N N 15 KAL C15 C13 SING N N 16 KAL C37 C36 SING N N 17 KAL C37 O38 SING N N 18 KAL C16 O17 SING N N 19 KAL C34 C36 DOUB N E 20 KAL C34 C33 SING N N 21 KAL C11 C10 SING N N 22 KAL C13 C12 SING N N 23 KAL C13 O14 DOUB N N 24 KAL C33 C31 SING N N 25 KAL C12 C10 SING N N 26 KAL C10 C09 SING N N 27 KAL C09 C08 SING N N 28 KAL C31 C32 SING N N 29 KAL C31 C30 SING N N 30 KAL C08 C07 DOUB N E 31 KAL C07 C06 SING N N 32 KAL C30 C02 SING N N 33 KAL C04 C03 SING N N 34 KAL C04 C05 SING N N 35 KAL C03 C02 SING N N 36 KAL C02 C01 DOUB N N 37 KAL C06 C05 DOUB N Z 38 KAL C01 H1 SING N N 39 KAL C01 H2 SING N N 40 KAL C03 H3 SING N N 41 KAL C03 H4 SING N N 42 KAL C04 H5 SING N N 43 KAL C04 H6 SING N N 44 KAL C05 H7 SING N N 45 KAL C06 H8 SING N N 46 KAL C07 H9 SING N N 47 KAL C08 H10 SING N N 48 KAL C09 H11 SING N N 49 KAL C09 H12 SING N N 50 KAL C10 H13 SING N N 51 KAL C11 H14 SING N N 52 KAL C11 H15 SING N N 53 KAL C11 H16 SING N N 54 KAL C12 H17 SING N N 55 KAL C12 H18 SING N N 56 KAL C15 H19 SING N N 57 KAL C15 H20 SING N N 58 KAL C16 H21 SING N N 59 KAL O17 H22 SING N N 60 KAL C18 H23 SING N N 61 KAL C18 H24 SING N N 62 KAL N19 H25 SING N N 63 KAL C22 H26 SING N N 64 KAL C23 H27 SING N N 65 KAL C23 H28 SING N N 66 KAL C23 H29 SING N N 67 KAL C24 H30 SING N N 68 KAL C25 H31 SING N N 69 KAL C25 H32 SING N N 70 KAL C25 H33 SING N N 71 KAL N28 H34 SING N N 72 KAL N28 H35 SING N N 73 KAL C30 H36 SING N N 74 KAL C30 H37 SING N N 75 KAL C31 H38 SING N N 76 KAL C32 H39 SING N N 77 KAL C32 H40 SING N N 78 KAL C32 H41 SING N N 79 KAL C33 H42 SING N N 80 KAL C33 H43 SING N N 81 KAL C35 H44 SING N N 82 KAL C35 H45 SING N N 83 KAL C35 H46 SING N N 84 KAL C36 H47 SING N N 85 KAL O38 H48 SING N N 86 # # 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 KAL InChI InChI 1.03 "InChI=1S/C30H48N2O7/c1-20(14-22(3)15-23(4)17-28(35)36)12-10-8-7-9-11-13-21(2)16-26(33)18-27(34)19-32-29(37)24(5)25(6)39-30(31)38/h7-9,11,17,21-22,24-25,27,34H,1,10,12-16,18-19H2,2-6H3,(H2,31,38)(H,32,37)(H,35,36)/b8-7-,11-9+,23-17+/t21-,22+,24+,25+,27+/m0/s1" KAL InChIKey InChI 1.03 GENAAYFYLGYPIQ-DPTWSAQQSA-N KAL SMILES_CANONICAL CACTVS 3.385 "C[C@@H](C\C=C\C=C/CCC(=C)C[C@@H](C)C\C(C)=C\C(O)=O)CC(=O)C[C@@H](O)CNC(=O)[C@H](C)[C@@H](C)OC(N)=O" KAL SMILES CACTVS 3.385 "C[CH](CC=CC=CCCC(=C)C[CH](C)CC(C)=CC(O)=O)CC(=O)C[CH](O)CNC(=O)[CH](C)[CH](C)OC(N)=O" KAL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](C/C=C/C=C\CCC(=C)C[C@@H](C)C/C(=C/C(=O)O)/C)CC(=O)C[C@H](CNC(=O)[C@H](C)[C@@H](C)OC(=O)N)O" KAL SMILES "OpenEye OEToolkits" 2.0.6 "CC(CC=CC=CCCC(=C)CC(C)CC(=CC(=O)O)C)CC(=O)CC(CNC(=O)C(C)C(C)OC(=O)N)O" # _pdbx_chem_comp_identifier.comp_id KAL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{E},5~{R},10~{Z},12~{E},15~{S},19~{R})-20-[[(2~{R},3~{R})-3-aminocarbonyloxy-2-methyl-butanoyl]amino]-3,5,15-trimethyl-7-methylidene-19-oxidanyl-17-oxidanylidene-icosa-2,10,12-trienoic 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 KAL "Create component" 2019-01-21 EBI KAL "Initial release" 2020-04-01 RCSB KAL "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KAL _pdbx_chem_comp_synonyms.name batumin _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##