data_PMN
# 
_chem_comp.id                                    PMN 
_chem_comp.name                                  PLATENSIMYCIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H27 N O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-04-19 
_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                        441.474 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PMN 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
PMN O16  O16  O 0 1 N N N 24.167 28.340 54.592 3.237  -2.076 -1.018 O16  PMN 1  
PMN O19  O19  O 0 1 N N N 20.510 28.863 49.732 1.648  3.113  1.101  O19  PMN 2  
PMN O20  O20  O 0 1 N N N 18.247 26.870 52.851 -1.737 0.288  1.225  O20  PMN 3  
PMN O30  O30  O 0 1 N N N 18.911 24.069 56.222 -3.702 2.779  -1.721 O30  PMN 4  
PMN O31  O31  O 0 1 N N N 17.361 28.501 55.468 -3.291 -1.561 0.191  O31  PMN 5  
PMN O32  O32  O 0 1 N N N 15.185 29.089 56.885 -7.422 -1.800 0.726  O32  PMN 6  
PMN O33  O33  O 0 1 N N N 14.099 27.527 58.077 -5.397 -2.691 0.923  O33  PMN 7  
PMN N28  N28  N 0 1 N N N 19.177 26.626 54.917 -2.086 0.670  -0.933 N28  PMN 8  
PMN C1   C1   C 0 1 N N N 19.207 26.885 53.566 -1.272 0.548  0.135  C1   PMN 9  
PMN C2   C2   C 0 1 N N N 20.482 27.216 52.868 0.215  0.735  -0.025 C2   PMN 10 
PMN C3   C3   C 0 1 N N N 20.384 28.720 52.796 0.901  0.544  1.329  C3   PMN 11 
PMN C4   C4   C 0 1 N N S 21.488 29.407 52.010 2.403  0.865  1.193  C4   PMN 12 
PMN C5   C5   C 0 1 N N N 21.498 29.009 50.469 2.527  2.329  0.798  C5   PMN 13 
PMN C6   C6   C 0 1 N N N 22.773 28.801 49.867 3.702  2.784  0.058  C6   PMN 14 
PMN C7   C7   C 0 1 N N N 23.908 28.926 50.500 4.572  1.917  -0.457 C7   PMN 15 
PMN C8   C8   C 0 1 N N S 24.088 29.307 51.891 4.393  0.451  -0.346 C8   PMN 16 
PMN C9   C9   C 0 1 N N R 22.800 28.880 52.662 3.008  0.017  0.098  C9   PMN 17 
PMN C10  C10  C 0 1 N N S 22.984 29.100 54.163 2.900  -1.491 0.281  C10  PMN 18 
PMN C11  C11  C 0 1 N N N 23.427 30.537 54.485 4.059  -2.058 1.134  C11  PMN 19 
PMN C12  C12  C 0 1 N N S 24.815 30.540 53.736 5.268  -1.712 0.209  C12  PMN 20 
PMN C13  C13  C 0 1 N N N 24.537 30.776 52.182 5.505  -0.199 0.506  C13  PMN 21 
PMN C14  C14  C 0 1 N N N 25.286 28.503 52.508 4.650  -0.269 -1.704 C14  PMN 22 
PMN C15  C15  C 0 1 N N S 25.294 29.037 53.937 4.635  -1.749 -1.215 C15  PMN 23 
PMN C17  C17  C 0 1 N N N 26.566 28.763 54.703 5.352  -2.709 -2.168 C17  PMN 24 
PMN C18  C18  C 0 1 N N N 21.303 30.969 52.027 3.064  0.663  2.556  C18  PMN 25 
PMN C21  C21  C 0 1 N N N 15.064 27.983 57.336 -6.084 -1.753 0.569  C21  PMN 26 
PMN C22  C22  C 0 1 Y N N 16.094 26.950 57.033 -5.455 -0.566 -0.032 C22  PMN 27 
PMN C23  C23  C 0 1 Y N N 17.160 27.280 56.120 -4.063 -0.517 -0.202 C23  PMN 28 
PMN C24  C24  C 0 1 Y N N 18.105 26.265 55.857 -3.478 0.611  -0.764 C24  PMN 29 
PMN C25  C25  C 0 1 Y N N 17.985 25.010 56.487 -4.275 1.680  -1.166 C25  PMN 30 
PMN C26  C26  C 0 1 Y N N 16.926 24.700 57.378 -5.654 1.625  -1.002 C26  PMN 31 
PMN C27  C27  C 0 1 Y N N 16.001 25.667 57.625 -6.243 0.516  -0.441 C27  PMN 32 
PMN HO30 HO30 H 0 0 N N N 19.129 24.090 55.298 -3.670 2.626  -2.675 HO30 PMN 33 
PMN HO31 HO31 H 0 0 N N N 17.407 29.200 56.110 -3.221 -2.158 -0.566 HO31 PMN 34 
PMN HO33 HO33 H 0 0 N N N 13.462 28.216 58.228 ?      ?      ?      HO33 PMN 35 
PMN HN28 HN28 H 0 0 N N N 20.074 26.699 55.352 -1.709 0.799  -1.817 HN28 PMN 36 
PMN H21  1H2  H 0 1 N N N 20.549 26.751 51.873 0.417  1.739  -0.397 H21  PMN 37 
PMN H22  2H2  H 0 1 N N N 21.385 26.846 53.376 0.598  0.001  -0.734 H22  PMN 38 
PMN H31  1H3  H 0 1 N N N 20.421 29.105 53.826 0.779  -0.489 1.656  H31  PMN 39 
PMN H32  2H3  H 0 1 N N N 19.446 28.942 52.266 0.451  1.213  2.062  H32  PMN 40 
PMN H6   H6   H 0 1 N N N 22.802 28.523 48.824 3.869  3.846  -0.074 H6   PMN 41 
PMN H7   H7   H 0 1 N N N 24.805 28.726 49.932 5.442  2.298  -0.978 H7   PMN 42 
PMN H9   H9   H 0 1 N N N 22.652 27.795 52.562 2.361  0.221  -0.799 H9   PMN 43 
PMN H10  H10  H 0 1 N N N 22.028 28.831 54.636 1.920  -1.820 0.623  H10  PMN 44 
PMN H111 1H11 H 0 0 N N N 23.518 30.730 55.564 3.963  -3.147 1.245  H111 PMN 45 
PMN H112 2H11 H 0 0 N N N 22.725 31.325 54.176 4.149  -1.598 2.109  H112 PMN 46 
PMN H12  H12  H 0 1 N N N 25.529 31.298 54.089 6.143  -2.347 0.337  H12  PMN 47 
PMN H131 1H13 H 0 0 N N N 25.414 31.107 51.607 6.495  0.110  0.150  H131 PMN 48 
PMN H132 2H13 H 0 0 N N N 23.837 31.580 51.911 5.406  0.022  1.563  H132 PMN 49 
PMN H141 1H14 H 0 0 N N N 25.125 27.416 52.469 5.620  0.011  -2.110 H141 PMN 50 
PMN H142 2H14 H 0 0 N N N 26.238 28.636 51.974 3.844  -0.068 -2.406 H142 PMN 51 
PMN H171 1H17 H 0 0 N N N 27.410 28.696 54.001 6.390  -2.398 -2.284 H171 PMN 52 
PMN H172 2H17 H 0 0 N N N 26.747 29.580 55.417 5.319  -3.718 -1.758 H172 PMN 53 
PMN H173 3H17 H 0 0 N N N 26.468 27.813 55.249 4.857  -2.695 -3.138 H173 PMN 54 
PMN H181 1H18 H 0 0 N N N 21.260 31.322 53.068 4.121  0.921  2.489  H181 PMN 55 
PMN H182 2H18 H 0 0 N N N 22.152 31.444 51.514 2.580  1.303  3.293  H182 PMN 56 
PMN H183 3H18 H 0 0 N N N 20.368 31.233 51.511 2.963  -0.380 2.857  H183 PMN 57 
PMN H26  H26  H 0 1 N N N 16.856 23.729 57.845 -6.266 2.458  -1.317 H26  PMN 58 
PMN H27  H27  H 0 1 N N N 15.176 25.451 58.288 -7.315 0.479  -0.315 H27  PMN 59 
# 
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 
PMN O16 C10  SING N N 1  
PMN O16 C15  SING N N 2  
PMN O19 C5   DOUB N N 3  
PMN O20 C1   DOUB N N 4  
PMN O30 C25  SING N N 5  
PMN O30 HO30 SING N N 6  
PMN O31 C23  SING N N 7  
PMN O31 HO31 SING N N 8  
PMN O32 C21  DOUB N N 9  
PMN O33 C21  SING N N 10 
PMN O33 HO33 SING N N 11 
PMN N28 C1   SING N N 12 
PMN N28 C24  SING N N 13 
PMN N28 HN28 SING N N 14 
PMN C1  C2   SING N N 15 
PMN C2  C3   SING N N 16 
PMN C2  H21  SING N N 17 
PMN C2  H22  SING N N 18 
PMN C3  C4   SING N N 19 
PMN C3  H31  SING N N 20 
PMN C3  H32  SING N N 21 
PMN C4  C5   SING N N 22 
PMN C4  C9   SING N N 23 
PMN C4  C18  SING N N 24 
PMN C5  C6   SING N N 25 
PMN C6  C7   DOUB N N 26 
PMN C6  H6   SING N N 27 
PMN C7  C8   SING N N 28 
PMN C7  H7   SING N N 29 
PMN C8  C9   SING N N 30 
PMN C8  C13  SING N N 31 
PMN C8  C14  SING N N 32 
PMN C9  C10  SING N N 33 
PMN C9  H9   SING N N 34 
PMN C10 C11  SING N N 35 
PMN C10 H10  SING N N 36 
PMN C11 C12  SING N N 37 
PMN C11 H111 SING N N 38 
PMN C11 H112 SING N N 39 
PMN C12 C13  SING N N 40 
PMN C12 C15  SING N N 41 
PMN C12 H12  SING N N 42 
PMN C13 H131 SING N N 43 
PMN C13 H132 SING N N 44 
PMN C14 C15  SING N N 45 
PMN C14 H141 SING N N 46 
PMN C14 H142 SING N N 47 
PMN C15 C17  SING N N 48 
PMN C17 H171 SING N N 49 
PMN C17 H172 SING N N 50 
PMN C17 H173 SING N N 51 
PMN C18 H181 SING N N 52 
PMN C18 H182 SING N N 53 
PMN C18 H183 SING N N 54 
PMN C21 C22  SING N N 55 
PMN C22 C23  SING Y N 56 
PMN C22 C27  DOUB Y N 57 
PMN C23 C24  DOUB Y N 58 
PMN C24 C25  SING Y N 59 
PMN C25 C26  DOUB Y N 60 
PMN C26 C27  SING Y N 61 
PMN C26 H26  SING N N 62 
PMN C27 H27  SING N N 63 
# 
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 
PMN SMILES           ACDLabs              10.04 O=C(O)c1c(O)c(c(O)cc1)NC(=O)CCC4(C(=O)C=CC53CC2(OC(CC2C3)C45)C)C 
PMN InChI            InChI                1.02b 
InChI=1/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1/f/h25,30H 
PMN InChIKey         InChI                1.02b CSOMAHTTWTVBFL-GTOBOBEIDR 
PMN SMILES_CANONICAL CACTVS               3.341 C[C@]12C[C@]34C[C@H]1C[C@H](O2)[C@H]3[C@](C)(CCC(=O)Nc5c(O)ccc(C(O)=O)c5O)C(=O)C=C4 
PMN SMILES           CACTVS               3.341 C[C]12C[C]34C[CH]1C[CH](O2)[CH]3[C](C)(CCC(=O)Nc5c(O)ccc(C(O)=O)c5O)C(=O)C=C4 
PMN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)Nc5c(ccc(c5O)C(=O)O)O)O2 
PMN SMILES           "OpenEye OEToolkits" 1.5.0 CC12CC34CC1CC(C3C(C(=O)C=C4)(C)CCC(=O)Nc5c(ccc(c5O)C(=O)O)O)O2 
# 
_pdbx_chem_comp_identifier.comp_id           PMN 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        "3-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxo-1,2,5,6,7,8,9,9a-octahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid" 
# 
