data_SRG # _chem_comp.id SRG _chem_comp.name "(2S)-2-[[(2S)-1-[[(5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxo-butan-2-yl]carbamoylamino]-3-methyl-butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H39 N5 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Syringolin A" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-20 _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 493.596 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SRG _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 2ZCY _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 SRG C8 C8 C 0 1 N N N 21.417 -161.758 50.526 -3.800 -0.397 0.213 C8 SRG 1 SRG C6 C6 C 0 1 N N N 23.552 -160.058 46.275 -6.180 2.667 -0.214 C6 SRG 2 SRG C5 C5 C 0 1 N N N 23.595 -162.437 47.147 -7.204 1.982 1.959 C5 SRG 3 SRG C4 C4 C 0 1 N N N 22.714 -161.150 47.031 -6.058 1.719 0.980 C4 SRG 4 SRG O2 O2 O 0 1 N N N 20.216 -159.528 48.306 -7.321 -0.277 -1.463 O2 SRG 5 SRG C1 C1 C 0 1 N N N 21.435 -159.453 48.482 -7.387 0.070 -0.308 C1 SRG 6 SRG C3 C3 C 0 1 N N S 22.300 -160.680 48.452 -6.126 0.271 0.492 C3 SRG 7 SRG N7 N7 N 0 1 N N N 21.524 -161.715 49.170 -4.963 -0.015 -0.351 N7 SRG 8 SRG O9 O9 O 0 1 N N N 21.969 -160.914 51.238 -3.716 -0.503 1.422 O9 SRG 9 SRG N36 N36 N 0 1 N N N 20.678 -162.774 51.069 -2.731 -0.666 -0.562 N36 SRG 10 SRG C11 C11 C 0 1 N N S 20.486 -162.935 52.520 -1.466 -1.080 0.051 C11 SRG 11 SRG C12 C12 C 0 1 N N N 19.378 -164.033 52.767 -1.487 -2.591 0.292 C12 SRG 12 SRG C13 C13 C 0 1 N N N 19.078 -164.295 54.271 -2.563 -2.927 1.327 C13 SRG 13 SRG C14 C14 C 0 1 N N N 19.769 -165.386 52.114 -1.799 -3.312 -1.020 C14 SRG 14 SRG C15 C15 C 0 1 N N N 21.822 -163.290 53.196 -0.324 -0.734 -0.869 C15 SRG 15 SRG O16 O16 O 0 1 N N N 22.669 -163.893 52.556 -0.537 -0.509 -2.042 O16 SRG 16 SRG N17 N17 N 0 1 N N N 21.986 -162.943 54.489 0.934 -0.675 -0.389 N17 SRG 17 SRG C18 C18 C 0 1 N N S 23.208 -163.268 55.215 2.056 -0.449 -1.303 C18 SRG 18 SRG C19 C19 C 0 1 N N N 23.122 -162.861 56.680 3.324 -1.012 -0.706 C19 SRG 19 SRG O20 O20 O 0 1 N N N 22.116 -162.306 57.109 4.156 -1.531 -1.420 O20 SRG 20 SRG N21 N21 N 0 1 N N N 24.202 -163.173 57.433 3.526 -0.932 0.633 N21 SRG 21 SRG C22 C22 C 0 1 N N R 24.141 -163.213 58.885 4.924 -1.040 1.102 C22 SRG 22 SRG C23 C23 C 0 1 N N N 23.961 -164.646 59.477 5.577 -2.293 0.514 C23 SRG 23 SRG C24 C24 C 0 1 N N N 25.113 -165.589 59.058 6.974 -2.469 1.112 C24 SRG 24 SRG C25 C25 C 0 1 N N N 22.652 -165.282 58.990 4.722 -3.517 0.846 C25 SRG 25 SRG C26 C26 C 0 1 N N N 25.427 -162.510 59.387 5.650 0.196 0.618 C26 SRG 26 SRG C27 C27 C 0 1 N N N 25.641 -161.092 58.722 5.024 1.369 0.679 C27 SRG 27 SRG C28 C28 C 0 1 N N N 26.938 -161.095 57.912 5.661 2.596 0.186 C28 SRG 28 SRG O29 O29 O 0 1 N N N 27.867 -161.766 58.386 6.826 2.579 -0.162 O29 SRG 29 SRG N30 N30 N 0 1 N N N 27.158 -160.428 56.710 4.948 3.748 0.118 N30 SRG 30 SRG C31 C31 C 0 1 N N N 26.239 -159.584 55.944 3.546 3.731 0.565 C31 SRG 31 SRG C32 C32 C 0 1 N N N 25.723 -160.297 54.657 2.644 3.281 -0.587 C32 SRG 32 SRG C33 C33 C 0 1 N N N 24.577 -161.187 55.013 2.370 1.806 -0.448 C33 SRG 33 SRG C34 C34 C 0 1 N N N 24.433 -162.487 54.709 2.268 1.036 -1.501 C34 SRG 34 SRG O35 O35 O 0 1 N N N 22.092 -158.303 48.760 -8.585 0.276 0.263 O35 SRG 35 SRG H6 H6 H 0 1 N N N 23.748 -159.212 46.951 -6.132 3.699 0.134 H6 SRG 36 SRG H6A H6A H 0 1 N N N 24.507 -160.492 45.945 -5.364 2.480 -0.912 H6A SRG 37 SRG H6B H6B H 0 1 N N N 22.988 -159.704 45.400 -7.133 2.498 -0.717 H6B SRG 38 SRG H5 H5 H 0 1 N N N 23.802 -162.832 46.142 -8.157 1.813 1.457 H5 SRG 39 SRG H5A H5A H 0 1 N N N 24.544 -162.188 47.645 -7.117 1.307 2.810 H5A SRG 40 SRG H5B H5B H 0 1 N N N 23.059 -163.196 47.736 -7.156 3.014 2.307 H5B SRG 41 SRG H4 H4 H 0 1 N N N 21.790 -161.345 46.466 -5.106 1.889 1.483 H4 SRG 42 SRG H3 H3 H 0 1 N N N 23.268 -160.465 48.928 -6.129 -0.402 1.349 H3 SRG 43 SRG HN7 HN7 H 0 1 N N N 21.056 -162.417 48.633 -5.029 0.069 -1.315 HN7 SRG 44 SRG HN36 HN36 H 0 0 N N N 20.250 -163.436 50.454 -2.798 -0.585 -1.526 HN36 SRG 45 SRG H11 H11 H 0 1 N N N 20.143 -161.992 52.970 -1.337 -0.562 1.002 H11 SRG 46 SRG H12 H12 H 0 1 N N N 18.470 -163.622 52.302 -0.514 -2.913 0.662 H12 SRG 47 SRG H13 H13 H 0 1 N N N 20.024 -164.357 54.829 -3.547 -2.710 0.911 H13 SRG 48 SRG H13A H13A H 0 0 N N N 18.469 -163.471 54.672 -2.503 -3.985 1.583 H13A SRG 49 SRG H13B H13B H 0 0 N N N 18.529 -165.242 54.375 -2.406 -2.327 2.223 H13B SRG 50 SRG H14 H14 H 0 1 N N N 19.861 -165.255 51.026 -1.032 -3.073 -1.758 H14 SRG 51 SRG H14A H14A H 0 0 N N N 20.731 -165.727 52.525 -1.814 -4.389 -0.849 H14A SRG 52 SRG H14B H14B H 0 0 N N N 18.992 -166.134 52.328 -2.772 -2.990 -1.390 H14B SRG 53 SRG HN17 HN17 H 0 0 N N N 21.253 -162.452 54.960 1.096 -0.781 0.561 HN17 SRG 54 SRG H18 H18 H 0 1 N N N 23.315 -164.353 55.068 1.855 -0.927 -2.262 H18 SRG 55 SRG HN21 HN21 H 0 0 N N N 25.067 -163.382 56.978 2.790 -0.809 1.252 HN21 SRG 56 SRG H22 H22 H 0 1 N N N 23.238 -162.692 59.237 4.949 -1.085 2.191 H22 SRG 57 SRG H23 H23 H 0 1 N N N 23.953 -164.526 60.570 5.655 -2.187 -0.568 H23 SRG 58 SRG H24 H24 H 0 1 N N N 25.032 -165.813 57.984 6.896 -2.574 2.194 H24 SRG 59 SRG H24A H24A H 0 0 N N N 26.078 -165.101 59.259 7.439 -3.361 0.692 H24A SRG 60 SRG H24B H24B H 0 0 N N N 25.048 -166.524 59.633 7.583 -1.596 0.875 H24B SRG 61 SRG H25 H25 H 0 1 N N N 21.977 -165.434 59.845 5.187 -4.410 0.427 H25 SRG 62 SRG H25A H25A H 0 0 N N N 22.171 -164.616 58.258 4.644 -3.623 1.928 H25A SRG 63 SRG H25B H25B H 0 0 N N N 22.869 -166.251 58.518 3.727 -3.392 0.420 H25B SRG 64 SRG H26 H26 H 0 1 N N N 26.102 -162.941 60.111 6.651 0.122 0.232 H26 SRG 65 SRG H27 H27 H 0 1 N N N 24.973 -160.250 58.824 4.037 1.414 1.120 H27 SRG 66 SRG HN30 HN30 H 0 0 N N N 28.070 -160.541 56.315 5.352 4.564 -0.217 HN30 SRG 67 SRG H31 H31 H 0 1 N N N 25.375 -159.339 56.580 3.440 3.039 1.400 H31 SRG 68 SRG H31A H31A H 0 0 N N N 26.784 -158.679 55.637 3.255 4.731 0.885 H31A SRG 69 SRG H32 H32 H 0 1 N N N 25.391 -159.544 53.927 1.704 3.831 -0.551 H32 SRG 70 SRG H32A H32A H 0 0 N N N 26.533 -160.897 54.217 3.143 3.471 -1.537 H32A SRG 71 SRG H33 H33 H 0 1 N N N 23.775 -160.734 55.578 2.245 1.378 0.538 H33 SRG 72 SRG H34 H34 H 0 1 N N N 25.179 -162.985 54.108 2.330 1.446 -2.495 H34 SRG 73 SRG HO35 HO35 H 0 0 N N N 21.472 -157.584 48.795 -9.365 0.134 -0.290 HO35 SRG 74 # # 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 SRG C8 N7 SING N N 1 SRG C8 O9 DOUB N N 2 SRG C8 N36 SING N N 3 SRG C6 C4 SING N N 4 SRG C5 C4 SING N N 5 SRG C4 C3 SING N N 6 SRG O2 C1 DOUB N N 7 SRG C1 C3 SING N N 8 SRG C1 O35 SING N N 9 SRG C3 N7 SING N N 10 SRG N36 C11 SING N N 11 SRG C11 C12 SING N N 12 SRG C11 C15 SING N N 13 SRG C12 C13 SING N N 14 SRG C12 C14 SING N N 15 SRG C15 O16 DOUB N N 16 SRG C15 N17 SING N N 17 SRG N17 C18 SING N N 18 SRG C18 C19 SING N N 19 SRG C18 C34 SING N N 20 SRG C19 O20 DOUB N N 21 SRG C19 N21 SING N N 22 SRG N21 C22 SING N N 23 SRG C22 C23 SING N N 24 SRG C22 C26 SING N N 25 SRG C23 C24 SING N N 26 SRG C23 C25 SING N N 27 SRG C26 C27 DOUB N N 28 SRG C27 C28 SING N N 29 SRG C28 O29 DOUB N N 30 SRG C28 N30 SING N N 31 SRG N30 C31 SING N N 32 SRG C31 C32 SING N N 33 SRG C32 C33 SING N N 34 SRG C33 C34 DOUB N N 35 SRG C6 H6 SING N N 36 SRG C6 H6A SING N N 37 SRG C6 H6B SING N N 38 SRG C5 H5 SING N N 39 SRG C5 H5A SING N N 40 SRG C5 H5B SING N N 41 SRG C4 H4 SING N N 42 SRG C3 H3 SING N N 43 SRG N7 HN7 SING N N 44 SRG N36 HN36 SING N N 45 SRG C11 H11 SING N N 46 SRG C12 H12 SING N N 47 SRG C13 H13 SING N N 48 SRG C13 H13A SING N N 49 SRG C13 H13B SING N N 50 SRG C14 H14 SING N N 51 SRG C14 H14A SING N N 52 SRG C14 H14B SING N N 53 SRG N17 HN17 SING N N 54 SRG C18 H18 SING N N 55 SRG N21 HN21 SING N N 56 SRG C22 H22 SING N E 57 SRG C23 H23 SING N N 58 SRG C24 H24 SING N N 59 SRG C24 H24A SING N N 60 SRG C24 H24B SING N N 61 SRG C25 H25 SING N N 62 SRG C25 H25A SING N N 63 SRG C25 H25B SING N N 64 SRG C26 H26 SING N N 65 SRG C27 H27 SING N N 66 SRG N30 HN30 SING N N 67 SRG C31 H31 SING N N 68 SRG C31 H31A SING N N 69 SRG C32 H32 SING N N 70 SRG C32 H32A SING N E 71 SRG C33 H33 SING N N 72 SRG C34 H34 SING N N 73 SRG O35 HO35 SING N N 74 # # 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 SRG SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)NC(C(=O)NC1C(=O)NC(C=CC(=O)NCCC=C1)C(C)C)C(C)C)C(C)C" SRG SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@@H]\1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(O)=O)C(C)C)/C=C/CCNC(=O)/C=C\1" SRG SMILES CACTVS 3.341 "CC(C)[CH]1NC(=O)[CH](NC(=O)[CH](NC(=O)N[CH](C(C)C)C(O)=O)C(C)C)C=CCCNC(=O)C=C1" SRG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@H]1C=CC(=O)NCC\C=C\[C@@H](C(=O)N1)NC(=O)[C@H](C(C)C)NC(=O)N[C@@H](C(C)C)C(=O)O" SRG SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C1C=CC(=O)NCCC=CC(C(=O)N1)NC(=O)C(C(C)C)NC(=O)NC(C(C)C)C(=O)O" SRG InChI InChI 1.03 "InChI=1S/C24H39N5O6/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/h7,9-11,13-17,19-20H,8,12H2,1-6H3,(H,25,30)(H,26,31)(H,27,32)(H,33,34)(H2,28,29,35)/b9-7+,11-10?/t16-,17+,19+,20+/m1/s1" SRG InChIKey InChI 1.03 RUWSLQOIGKYPEZ-XQGFKOBESA-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 SRG "SYSTEMATIC NAME" ACDLabs 10.04 "N-{[(1S)-2-methyl-1-{[(3E,5S,8S,9E)-5-(1-methylethyl)-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]carbamoyl}propyl]carbamoyl}-L-valine" SRG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[(2S)-1-[[(5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-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 SRG "Create component" 2007-11-20 PDBJ SRG "Modify descriptor" 2011-06-04 RCSB SRG "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SRG _pdbx_chem_comp_synonyms.name "Syringolin A" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##