data_SY2 # _chem_comp.id SY2 _chem_comp.name "N-{[(1S)-2-methyl-1-{[(5S,8S)-5-(1-methylethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]carbamoyl}propyl]carbamoyl}-L-valine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H41 N5 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Syringolin B" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-30 _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 495.612 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SY2 _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 3GPJ _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 SY2 C8 C8 C 0 1 N N N 58.408 -134.720 34.837 3.762 -0.063 0.208 C8 SY2 1 SY2 C6 C6 C 0 1 N N N 53.499 -133.820 34.329 7.927 -1.756 -0.424 C6 SY2 2 SY2 C5 C5 C 0 1 N N N 55.363 -132.471 35.403 5.503 -2.300 -0.686 C5 SY2 3 SY2 C4 C4 C 0 1 N N N 55.012 -133.377 34.213 6.557 -1.200 -0.820 C4 SY2 4 SY2 O2 O2 O 0 1 N N N 56.210 -135.321 31.864 6.913 2.155 -0.407 O2 SY2 5 SY2 C1 C1 C 0 1 N N N 55.749 -135.525 32.999 7.235 1.052 -0.034 C1 SY2 6 SY2 C3 C3 C 0 1 N N S 56.032 -134.580 34.177 6.196 -0.032 0.099 C3 SY2 7 SY2 O35 O35 O 0 1 N N N 54.972 -136.598 33.282 8.517 0.791 0.263 O35 SY2 8 SY2 N7 N7 N 0 1 N N N 57.430 -134.112 34.069 4.884 0.500 -0.281 N7 SY2 9 SY2 N36 N36 N 0 1 N N N 59.720 -134.311 34.764 2.555 0.423 -0.146 N36 SY2 10 SY2 C11 C11 C 0 1 N N S 60.808 -134.937 35.574 1.335 -0.193 0.381 C11 SY2 11 SY2 C15 C15 C 0 1 N N N 60.525 -134.815 37.035 0.191 0.069 -0.565 C15 SY2 12 SY2 N17 N17 N 0 1 N N N 60.882 -135.877 37.831 -0.824 -0.812 -0.656 N17 SY2 13 SY2 C18 C18 C 0 1 N N S 60.649 -135.774 39.264 -1.879 -0.614 -1.652 C18 SY2 14 SY2 C34 C34 C 0 1 N N N 59.580 -136.820 39.698 -2.524 -1.954 -1.997 C34 SY2 15 SY2 C33 C33 C 0 1 N N N 59.726 -138.198 38.989 -3.742 -2.244 -1.121 C33 SY2 16 SY2 C32 C32 C 0 1 N N N 59.164 -139.372 39.862 -3.307 -2.645 0.281 C32 SY2 17 SY2 C31 C31 C 0 1 N N N 60.044 -139.658 41.119 -4.479 -2.990 1.185 C31 SY2 18 SY2 N30 N30 N 0 1 N N N 59.616 -138.872 42.273 -5.771 -2.547 0.657 N30 SY2 19 SY2 C28 C28 C 0 1 N N N 60.443 -138.220 43.158 -6.023 -1.221 0.524 C28 SY2 20 SY2 O29 O29 O 0 1 N N N 59.930 -137.607 44.090 -7.129 -0.842 0.184 O29 SY2 21 SY2 C27 C27 C 0 1 N N N 61.973 -138.196 43.093 -4.956 -0.249 0.775 C27 SY2 22 SY2 C26 C26 C 0 1 N N N 62.599 -136.832 43.528 -5.066 1.020 0.395 C26 SY2 23 SY2 C22 C22 C 0 1 N N R 63.054 -136.013 42.284 -3.830 1.888 0.500 C22 SY2 24 SY2 C23 C23 C 0 1 N N N 63.639 -134.608 42.693 -4.009 3.171 -0.309 C23 SY2 25 SY2 C25 C25 C 0 1 N N N 64.551 -133.997 41.579 -5.181 3.973 0.259 C25 SY2 26 SY2 C24 C24 C 0 1 N N N 62.515 -133.543 43.059 -2.731 4.008 -0.228 C24 SY2 27 SY2 N21 N21 N 0 1 N N N 61.903 -135.863 41.392 -2.695 1.095 -0.025 N21 SY2 28 SY2 C19 C19 C 0 1 N N N 61.961 -135.993 40.024 -2.895 0.370 -1.153 C19 SY2 29 SY2 O20 O20 O 0 1 N N N 63.006 -136.254 39.387 -3.909 0.532 -1.807 O20 SY2 30 SY2 O16 O16 O 0 1 N N N 60.011 -133.805 37.452 0.184 1.074 -1.244 O16 SY2 31 SY2 C12 C12 C 0 1 N N N 62.235 -134.347 35.317 1.011 0.405 1.751 C12 SY2 32 SY2 C14 C14 C 0 1 N N N 62.594 -134.531 33.833 -0.213 -0.299 2.339 C14 SY2 33 SY2 C13 C13 C 0 1 N N N 62.301 -132.845 35.653 2.207 0.215 2.686 C13 SY2 34 SY2 O9 O9 O 0 1 N N N 58.078 -135.631 35.582 3.837 -1.013 0.964 O9 SY2 35 SY2 H6 H6 H 0 1 N N N 53.227 -133.923 35.390 8.185 -2.588 -1.078 H6 SY2 36 SY2 H6A H6A H 0 1 N N N 52.858 -133.061 33.858 8.678 -0.972 -0.520 H6A SY2 37 SY2 H6B H6B H 0 1 N N N 53.360 -134.785 33.820 7.893 -2.102 0.609 H6B SY2 38 SY2 H5 H5 H 0 1 N N N 55.447 -133.079 36.316 5.469 -2.647 0.347 H5 SY2 39 SY2 H5A H5A H 0 1 N N N 56.321 -131.967 35.209 4.527 -1.905 -0.968 H5A SY2 40 SY2 H5B H5B H 0 1 N N N 54.572 -131.718 35.536 5.760 -3.133 -1.340 H5B SY2 41 SY2 H4 H4 H 0 1 N N N 55.108 -132.850 33.252 6.591 -0.854 -1.853 H4 SY2 42 SY2 H3 H3 H 0 1 N N N 55.898 -135.119 35.126 6.162 -0.379 1.132 H3 SY2 43 SY2 HO35 HO35 H 0 0 N N N 54.859 -137.123 32.498 9.148 1.518 0.162 HO35 SY2 44 SY2 HN7 HN7 H 0 1 N N N 57.667 -133.365 33.448 4.824 1.258 -0.884 HN7 SY2 45 SY2 HN36 HN36 H 0 0 N N N 59.955 -133.563 34.143 2.495 1.180 -0.749 HN36 SY2 46 SY2 H11 H11 H 0 1 N N N 60.815 -135.988 35.248 1.484 -1.269 0.480 H11 SY2 47 SY2 HN17 HN17 H 0 0 N N N 61.291 -136.699 37.436 -0.856 -1.579 -0.063 HN17 SY2 48 SY2 H18 H18 H 0 1 N N N 60.274 -134.768 39.502 -1.419 -0.204 -2.562 H18 SY2 49 SY2 H34 H34 H 0 1 N N N 59.681 -136.982 40.781 -2.832 -1.944 -3.047 H34 SY2 50 SY2 H34A H34A H 0 0 N N N 58.597 -136.414 39.416 -1.788 -2.752 -1.863 H34A SY2 51 SY2 H33 H33 H 0 1 N N N 59.168 -138.166 38.042 -4.393 -1.376 -1.085 H33 SY2 52 SY2 H33A H33A H 0 0 N N N 60.797 -138.382 38.820 -4.305 -3.075 -1.566 H33A SY2 53 SY2 H32 H32 H 0 1 N N N 58.152 -139.102 40.199 -2.649 -3.517 0.211 H32 SY2 54 SY2 H32A H32A H 0 0 N N N 59.161 -140.280 39.241 -2.741 -1.829 0.733 H32A SY2 55 SY2 H31 H31 H 0 1 N N N 59.963 -140.726 41.370 -4.508 -4.075 1.324 H31 SY2 56 SY2 H31A H31A H 0 0 N N N 61.081 -139.380 40.881 -4.319 -2.529 2.163 H31A SY2 57 SY2 HN30 HN30 H 0 0 N N N 58.632 -138.801 42.435 -6.448 -3.199 0.401 HN30 SY2 58 SY2 H22 H22 H 0 1 N N N 63.865 -136.550 41.769 -3.648 2.136 1.548 H22 SY2 59 SY2 H23 H23 H 0 1 N N N 64.239 -134.812 43.592 -4.212 2.919 -1.350 H23 SY2 60 SY2 H25 H25 H 0 1 N N N 63.963 -133.854 40.661 -4.952 4.276 1.281 H25 SY2 61 SY2 H25A H25A H 0 0 N N N 64.944 -133.027 41.918 -5.346 4.859 -0.354 H25A SY2 62 SY2 H25B H25B H 0 0 N N N 65.388 -134.681 41.375 -6.079 3.356 0.256 H25B SY2 63 SY2 H24 H24 H 0 1 N N N 62.577 -133.297 44.129 -1.896 3.436 -0.633 H24 SY2 64 SY2 H24A H24A H 0 0 N N N 62.667 -132.630 42.464 -2.858 4.923 -0.805 H24A SY2 65 SY2 H24B H24B H 0 0 N N N 61.524 -133.965 42.837 -2.527 4.260 0.813 H24B SY2 66 SY2 HN21 HN21 H 0 0 N N N 61.017 -135.652 41.804 -1.835 1.110 0.433 HN21 SY2 67 SY2 H12 H12 H 0 1 N N N 62.944 -134.881 35.967 0.801 1.469 1.642 H12 SY2 68 SY2 H14 H14 H 0 1 N N N 61.672 -134.575 33.235 0.016 -1.352 2.500 H14 SY2 69 SY2 H14A H14A H 0 0 N N N 63.209 -133.683 33.497 -0.477 0.165 3.290 H14A SY2 70 SY2 H14B H14B H 0 0 N N N 63.158 -135.467 33.706 -1.051 -0.210 1.647 H14B SY2 71 SY2 H13 H13 H 0 1 N N N 62.317 -132.713 36.745 3.079 0.717 2.267 H13 SY2 72 SY2 H13A H13A H 0 0 N N N 63.214 -132.412 35.218 1.977 0.642 3.662 H13A SY2 73 SY2 H13B H13B H 0 0 N N N 61.419 -132.337 35.235 2.417 -0.849 2.795 H13B SY2 74 SY2 H27 H27 H 0 1 N N N 62.564 -139.043 42.776 -4.055 -0.556 1.295 H27 SY2 75 SY2 H26 H26 H 0 1 N N N 62.702 -136.502 44.551 -5.966 1.411 -0.034 H26 SY2 76 # # 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 SY2 C8 O9 DOUB N N 1 SY2 C6 H6 SING N N 2 SY2 C6 H6A SING N N 3 SY2 C6 H6B SING N N 4 SY2 C5 H5 SING N N 5 SY2 C5 H5A SING N N 6 SY2 C5 H5B SING N N 7 SY2 C4 C6 SING N N 8 SY2 C4 C5 SING N N 9 SY2 C4 H4 SING N N 10 SY2 O2 C1 DOUB N N 11 SY2 C1 O35 SING N N 12 SY2 C1 C3 SING N N 13 SY2 C3 C4 SING N N 14 SY2 C3 H3 SING N N 15 SY2 O35 HO35 SING N N 16 SY2 N7 C8 SING N N 17 SY2 N7 C3 SING N N 18 SY2 N7 HN7 SING N N 19 SY2 N36 C8 SING N N 20 SY2 N36 C11 SING N N 21 SY2 N36 HN36 SING N N 22 SY2 C11 C15 SING N N 23 SY2 C11 H11 SING N N 24 SY2 C15 O16 DOUB N N 25 SY2 C15 N17 SING N N 26 SY2 N17 C18 SING N N 27 SY2 N17 HN17 SING N N 28 SY2 C18 C34 SING N N 29 SY2 C18 C19 SING N N 30 SY2 C18 H18 SING N N 31 SY2 C34 H34 SING N N 32 SY2 C34 H34A SING N N 33 SY2 C33 C34 SING N N 34 SY2 C33 C32 SING N N 35 SY2 C33 H33 SING N N 36 SY2 C33 H33A SING N N 37 SY2 C32 C31 SING N N 38 SY2 C32 H32 SING N N 39 SY2 C32 H32A SING N N 40 SY2 C31 N30 SING N N 41 SY2 C31 H31 SING N N 42 SY2 C31 H31A SING N N 43 SY2 N30 C28 SING N N 44 SY2 N30 HN30 SING N N 45 SY2 C28 O29 DOUB N N 46 SY2 C27 C28 SING N N 47 SY2 C27 C26 DOUB N E 48 SY2 C22 C26 SING N N 49 SY2 C22 C23 SING N N 50 SY2 C22 H22 SING N N 51 SY2 C23 C24 SING N N 52 SY2 C23 H23 SING N N 53 SY2 C25 C23 SING N N 54 SY2 C25 H25 SING N N 55 SY2 C25 H25A SING N N 56 SY2 C25 H25B SING N N 57 SY2 C24 H24 SING N N 58 SY2 C24 H24A SING N N 59 SY2 C24 H24B SING N N 60 SY2 N21 C22 SING N N 61 SY2 N21 HN21 SING N N 62 SY2 C19 N21 SING N N 63 SY2 O20 C19 DOUB N N 64 SY2 C12 C11 SING N N 65 SY2 C12 C13 SING N N 66 SY2 C12 H12 SING N N 67 SY2 C14 C12 SING N N 68 SY2 C14 H14 SING N N 69 SY2 C14 H14A SING N N 70 SY2 C14 H14B SING N N 71 SY2 C13 H13 SING N N 72 SY2 C13 H13A SING N N 73 SY2 C13 H13B SING N N 74 SY2 C27 H27 SING N N 75 SY2 C26 H26 SING N N 76 # # 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 SY2 SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)NC(C(=O)NC1C(=O)NC(C=CC(=O)NCCCC1)C(C)C)C(C)C)C(C)C" SY2 SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@@H]/1NC(=O)[C@H](CCCCNC(=O)\C=C/1)NC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(O)=O)C(C)C" SY2 SMILES CACTVS 3.341 "CC(C)[CH]1NC(=O)[CH](CCCCNC(=O)C=C1)NC(=O)[CH](NC(=O)N[CH](C(C)C)C(O)=O)C(C)C" SY2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@H]1C=CC(=O)NCCCC[C@@H](C(=O)N1)NC(=O)[C@H](C(C)C)NC(=O)N[C@@H](C(C)C)C(=O)O" SY2 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C1C=CC(=O)NCCCCC(C(=O)N1)NC(=O)C(C(C)C)NC(=O)NC(C(C)C)C(=O)O" SY2 InChI InChI 1.03 "InChI=1S/C24H41N5O6/c1-13(2)16-10-11-18(30)25-12-8-7-9-17(21(31)26-16)27-22(32)19(14(3)4)28-24(35)29-20(15(5)6)23(33)34/h10-11,13-17,19-20H,7-9,12H2,1-6H3,(H,25,30)(H,26,31)(H,27,32)(H,33,34)(H2,28,29,35)/t16-,17+,19+,20+/m1/s1" SY2 InChIKey InChI 1.03 AIMDTYKFJMYVNG-UMGGQSCQSA-N # # 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 SY2 "SYSTEMATIC NAME" ACDLabs 10.04 "N-{[(1S)-2-methyl-1-{[(3E,5S,8S)-5-(1-methylethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]carbamoyl}propyl]carbamoyl}-L-valine" SY2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[(2S)-1-[[(5S,8S)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]amino]-3-methyl-1-oxo-butan-2-yl]carbamoylamino]-3-methyl-butanoic 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 SY2 "Create component" 2009-03-30 RCSB SY2 "Modify descriptor" 2011-06-04 RCSB SY2 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SY2 _pdbx_chem_comp_synonyms.name "Syringolin B" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##