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                    2008-10-14 
_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 InChI            InChI                1.02b 
InChI=1/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/f/h25-29,33H 
SRG InChIKey         InChI                1.02b RUWSLQOIGKYPEZ-VLAMOCTADP 
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 
# 
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" 
# 
