data_MXG
# 
_chem_comp.id                                    MXG 
_chem_comp.name                                  "2-(1-{2-[4-(2-ACETYLAMINO-PROPIONYLAMINO)-4-CARBOXY-BUTYRYLAMINO]-6-AMINO-HEXANOYLAMINO}-2-OXO-ETHYL)-5-METHYLENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H36 N6 O9 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-03-03 
_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                        584.642 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MXG 
_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   N 
_chem_comp.pdbx_model_coordinates_db_code        1O07 
_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 
MXG O34  O34  O 0 1 N N N 14.777 6.666  10.755 -0.681 2.409  9.146  O34  MXG 1  
MXG C33  C33  C 0 1 N N N 15.523 5.704  10.643 0.512  2.214  9.054  C33  MXG 2  
MXG C35  C35  C 0 1 N N N 14.960 4.318  10.531 1.441  2.709  10.132 C35  MXG 3  
MXG N32  N32  N 0 1 N N N 16.852 5.835  10.582 1.006  1.555  7.988  N32  MXG 4  
MXG C30  C30  C 0 1 N N S 17.444 7.164  10.656 0.103  1.074  6.940  C30  MXG 5  
MXG C31  C31  C 0 1 N N N 18.192 7.392  11.971 -0.062 2.157  5.872  C31  MXG 6  
MXG C28  C28  C 0 1 N N N 18.231 7.504  9.408  0.679  -0.167 6.311  C28  MXG 7  
MXG O29  O29  O 0 1 N N N 17.743 8.343  8.667  1.740  -0.607 6.699  O29  MXG 8  
MXG N27  N27  N 0 1 N N N 19.385 6.911  9.060  0.015  -0.789 5.316  N27  MXG 9  
MXG C23  C23  C 0 1 N N R 20.184 5.902  9.757  0.576  -1.997 4.705  C23  MXG 10 
MXG C24  C24  C 0 1 N N N 19.837 4.469  9.423  0.086  -3.211 5.451  C24  MXG 11 
MXG O26  O26  O 0 1 N N N 19.613 3.700  10.375 -1.114 -3.192 6.050  O26  MXG 12 
MXG O25  O25  O 0 1 N N N 19.809 4.045  8.251  0.775  -4.202 5.510  O25  MXG 13 
MXG C22  C22  C 0 1 N N N 21.593 6.305  9.326  0.131  -2.082 3.243  C22  MXG 14 
MXG C21  C21  C 0 1 N N N 22.699 5.389  9.831  0.628  -0.849 2.486  C21  MXG 15 
MXG C19  C19  C 0 1 N N N 22.935 5.480  11.324 0.189  -0.933 1.047  C19  MXG 16 
MXG O20  O20  O 0 1 N N N 23.065 4.438  11.941 -0.457 -1.885 0.664  O20  MXG 17 
MXG N18  N18  N 0 1 N N N 23.072 6.697  11.881 0.515  0.049  0.184  N18  MXG 18 
MXG C12  C12  C 0 1 N N S 23.328 7.033  13.299 0.089  -0.031 -1.214 C12  MXG 19 
MXG C13  C13  C 0 1 N N N 22.180 6.474  14.162 -1.279 0.634  -1.370 C13  MXG 20 
MXG C14  C14  C 0 1 N N N 21.172 7.534  14.616 -2.299 -0.081 -0.483 C14  MXG 21 
MXG C15  C15  C 0 1 N N N 20.158 6.981  15.615 -3.667 0.584  -0.639 C15  MXG 22 
MXG C16  C16  C 0 1 N N N 18.780 7.645  15.496 -4.688 -0.131 0.247  C16  MXG 23 
MXG N17  N17  N 0 1 N N N 18.866 9.064  15.198 -6.002 0.508  0.097  N17  MXG 24 
MXG C10  C10  C 0 1 N N N 24.709 6.650  13.805 1.094  0.673  -2.087 C10  MXG 25 
MXG O11  O11  O 0 1 N N N 25.491 6.004  13.130 2.070  1.193  -1.590 O11  MXG 26 
MXG N9   N9   N 0 1 N N N 25.036 7.087  15.023 0.908  0.727  -3.421 N9   MXG 27 
MXG C7   C7   C 0 1 N N R 26.330 6.952  15.702 1.885  1.413  -4.270 C7   MXG 28 
MXG C8   C8   C 0 1 N N N 26.647 5.619  16.372 1.497  2.862  -4.412 C8   MXG 29 
MXG O8A  O8A  O 0 1 N N N 25.827 4.979  16.969 0.507  3.279  -3.861 O8A  MXG 30 
MXG C6   C6   C 0 1 N N R 26.366 8.069  16.751 1.912  0.755  -5.651 C6   MXG 31 
MXG S1   S1   S 0 1 N N N 27.646 9.211  16.323 2.398  -0.984 -5.474 S1   MXG 32 
MXG N5   N5   N 0 1 N N N 25.154 8.902  16.811 0.596  0.864  -6.258 N5   MXG 33 
MXG C4   C4   C 0 1 N N N 25.087 9.891  17.615 0.023  0.022  -7.028 C4   MXG 34 
MXG C4A  C4A  C 0 1 N N N 23.891 10.746 17.637 -1.327 0.373  -7.542 C4A  MXG 35 
MXG O4B  O4B  O 0 1 N N N 24.004 11.966 17.931 -1.863 -0.333 -8.370 O4B  MXG 36 
MXG O4A  O4A  O 0 1 N N N 22.780 10.253 17.342 -1.955 1.474  -7.088 O4A  MXG 37 
MXG C3   C3   C 0 1 N N N 26.252 10.121 18.479 0.593  -1.266 -7.447 C3   MXG 38 
MXG C3A  C3A  C 0 1 N N N 26.102 10.374 19.768 -0.164 -2.170 -8.061 C3A  MXG 39 
MXG C2   C2   C 0 1 N N N 27.647 10.018 17.898 2.055  -1.549 -7.170 C2   MXG 40 
MXG H351 1H35 H 0 0 N N N 15.640 3.440  10.428 0.864  3.214  10.906 H351 MXG 41 
MXG H352 2H35 H 0 0 N N N 14.288 4.141  11.403 1.974  1.865  10.568 H352 MXG 42 
MXG H353 3H35 H 0 0 N N N 14.236 4.301  9.682  2.158  3.408  9.700  H353 MXG 43 
MXG H32  H32  H 0 1 N N N 17.384 4.970  10.484 1.961  1.400  7.914  H32  MXG 44 
MXG H30  H30  H 0 1 N N N 16.613 7.907  10.677 -0.868 0.843  7.376  H30  MXG 45 
MXG H311 1H31 H 0 0 N N N 18.645 8.409  12.027 0.909  2.388  5.435  H311 MXG 46 
MXG H312 2H31 H 0 0 N N N 17.533 7.194  12.848 -0.734 1.799  5.092  H312 MXG 47 
MXG H313 3H31 H 0 0 N N N 18.957 6.599  12.141 -0.479 3.056  6.327  H313 MXG 48 
MXG H27  H27  H 0 1 N N N 19.692 7.270  8.156  -0.833 -0.437 5.006  H27  MXG 49 
MXG H23  H23  H 0 1 N N N 20.018 5.896  10.859 1.664  -1.956 4.751  H23  MXG 50 
MXG H26  H26  H 0 1 N N N 19.394 2.799  10.165 -1.428 -3.971 6.528  H26  MXG 51 
MXG H221 1H22 H 0 0 N N N 21.645 6.400  8.216  0.548  -2.980 2.788  H221 MXG 52 
MXG H222 2H22 H 0 0 N N N 21.800 7.360  9.619  -0.957 -2.123 3.197  H222 MXG 53 
MXG H211 1H21 H 0 0 N N N 22.503 4.333  9.528  0.211  0.049  2.941  H211 MXG 54 
MXG H212 2H21 H 0 0 N N N 23.646 5.572  9.272  1.716  -0.808 2.533  H212 MXG 55 
MXG H18  H18  H 0 1 N N N 22.973 7.423  11.171 1.032  0.811  0.490  H18  MXG 56 
MXG H12  H12  H 0 1 N N N 23.340 8.144  13.385 0.019  -1.078 -1.512 H12  MXG 57 
MXG H131 1H13 H 0 0 N N N 21.661 5.641  13.632 -1.209 1.680  -1.072 H131 MXG 58 
MXG H132 2H13 H 0 0 N N N 22.584 5.916  15.038 -1.596 0.574  -2.411 H132 MXG 59 
MXG H141 1H14 H 0 0 N N N 21.690 8.432  15.024 -2.368 -1.127 -0.781 H141 MXG 60 
MXG H142 2H14 H 0 0 N N N 20.661 8.003  13.743 -1.982 -0.021 0.557  H142 MXG 61 
MXG H151 1H15 H 0 0 N N N 20.075 5.872  15.527 -3.598 1.631  -0.341 H151 MXG 62 
MXG H152 2H15 H 0 0 N N N 20.546 7.052  16.657 -3.985 0.524  -1.680 H152 MXG 63 
MXG H161 1H16 H 0 0 N N N 18.144 7.116  14.747 -4.757 -1.177 -0.051 H161 MXG 64 
MXG H162 2H16 H 0 0 N N N 18.168 7.464  16.410 -4.371 -0.070 1.288  H162 MXG 65 
MXG H171 1H17 H 0 0 N N N 17.949 9.505  15.118 -6.639 0.005  0.696  H171 MXG 66 
MXG H172 2H17 H 0 0 N N N 19.425 9.229  14.361 -5.916 1.438  0.479  H172 MXG 67 
MXG HN9  HN9  H 0 1 N N N 24.244 7.555  15.464 0.127  0.311  -3.819 HN9  MXG 68 
MXG HC7  HC7  H 0 1 N N N 27.110 7.015  14.908 2.873  1.344  -3.815 HC7  MXG 69 
MXG HC8  HC8  H 0 1 N N N 27.587 5.045  16.432 2.105  3.528  -5.007 HC8  MXG 70 
MXG HC6  HC6  H 0 1 N N N 26.500 7.539  17.722 2.640  1.268  -6.279 HC6  MXG 71 
MXG HO4  HO4  H 0 1 N N N 22.007 10.805 17.356 -2.833 1.702  -7.421 HO4  MXG 72 
MXG HC31 1HC3 H 0 0 N N N 25.086 10.449 20.191 -1.228 -2.010 -8.153 HC31 MXG 73 
MXG HC32 2HC3 H 0 0 N N N 26.977 10.546 20.416 0.284  -3.064 -8.468 HC32 MXG 74 
MXG HC21 1HC2 H 0 0 N N N 28.346 9.519  18.608 2.679  -1.003 -7.877 HC21 MXG 75 
MXG HC22 2HC2 H 0 0 N N N 28.137 11.017 17.841 2.248  -2.618 -7.252 HC22 MXG 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 
MXG O34 C33  DOUB N N 1  
MXG C33 C35  SING N N 2  
MXG C33 N32  SING N N 3  
MXG C35 H351 SING N N 4  
MXG C35 H352 SING N N 5  
MXG C35 H353 SING N N 6  
MXG N32 C30  SING N N 7  
MXG N32 H32  SING N N 8  
MXG C30 C31  SING N N 9  
MXG C30 C28  SING N N 10 
MXG C30 H30  SING N N 11 
MXG C31 H311 SING N N 12 
MXG C31 H312 SING N N 13 
MXG C31 H313 SING N N 14 
MXG C28 O29  DOUB N N 15 
MXG C28 N27  SING N N 16 
MXG N27 C23  SING N N 17 
MXG N27 H27  SING N N 18 
MXG C23 C24  SING N N 19 
MXG C23 C22  SING N N 20 
MXG C23 H23  SING N N 21 
MXG C24 O26  SING N N 22 
MXG C24 O25  DOUB N N 23 
MXG O26 H26  SING N N 24 
MXG C22 C21  SING N N 25 
MXG C22 H221 SING N N 26 
MXG C22 H222 SING N N 27 
MXG C21 C19  SING N N 28 
MXG C21 H211 SING N N 29 
MXG C21 H212 SING N N 30 
MXG C19 O20  DOUB N N 31 
MXG C19 N18  SING N N 32 
MXG N18 C12  SING N N 33 
MXG N18 H18  SING N N 34 
MXG C12 C13  SING N N 35 
MXG C12 C10  SING N N 36 
MXG C12 H12  SING N N 37 
MXG C13 C14  SING N N 38 
MXG C13 H131 SING N N 39 
MXG C13 H132 SING N N 40 
MXG C14 C15  SING N N 41 
MXG C14 H141 SING N N 42 
MXG C14 H142 SING N N 43 
MXG C15 C16  SING N N 44 
MXG C15 H151 SING N N 45 
MXG C15 H152 SING N N 46 
MXG C16 N17  SING N N 47 
MXG C16 H161 SING N N 48 
MXG C16 H162 SING N N 49 
MXG N17 H171 SING N N 50 
MXG N17 H172 SING N N 51 
MXG C10 O11  DOUB N N 52 
MXG C10 N9   SING N N 53 
MXG N9  C7   SING N N 54 
MXG N9  HN9  SING N N 55 
MXG C7  C8   SING N N 56 
MXG C7  C6   SING N N 57 
MXG C7  HC7  SING N N 58 
MXG C8  O8A  DOUB N N 59 
MXG C8  HC8  SING N N 60 
MXG C6  S1   SING N N 61 
MXG C6  N5   SING N N 62 
MXG C6  HC6  SING N N 63 
MXG S1  C2   SING N N 64 
MXG N5  C4   DOUB N N 65 
MXG C4  C4A  SING N N 66 
MXG C4  C3   SING N N 67 
MXG C4A O4B  DOUB N N 68 
MXG C4A O4A  SING N N 69 
MXG O4A HO4  SING N N 70 
MXG C3  C3A  DOUB N N 71 
MXG C3  C2   SING N N 72 
MXG C3A HC31 SING N N 73 
MXG C3A HC32 SING N N 74 
MXG C2  HC21 SING N N 75 
MXG C2  HC22 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 
MXG SMILES           ACDLabs              10.04 O=C(NC(C(=O)NC(C(=O)O)CCC(=O)NC(C(=O)NC(C=O)C1N=C(\C(=C)CS1)C(=O)O)CCCCN)C)C 
MXG InChI            InChI                1.02b 
;InChI=1/C24H36N6O9S/c1-12-11-40-22(30-19(12)24(38)39)17(10-31)29-21(35)15(6-4-5-9-25)27-18(33)8-7-16(23(36)37)28-20(34)13(2)26-14(3)32/h10,13,15-17,22H,1,4-9,11,25H2,2-3H3,(H,26,32)(H,27,33)(H,28,34)(H,29,35)(H,36,37)(H,38,39)/t13-,15-,16+,17+,22+/m0/s1/f/h26-29,36,38H
;
MXG InChIKey         InChI                1.02b BZBLEHRBZDVRSG-QHIJCGLWDM 
MXG SMILES_CANONICAL CACTVS               3.341 C[C@H](NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)[C@H]1SCC(=C)C(=N1)C(O)=O)C(O)=O 
MXG SMILES           CACTVS               3.341 C[CH](NC(C)=O)C(=O)N[CH](CCC(=O)N[CH](CCCCN)C(=O)N[CH](C=O)[CH]1SCC(=C)C(=N1)C(O)=O)C(O)=O 
MXG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)[C@@H]1N=C(C(=C)CS1)C(=O)O)C(=O)O)NC(=O)C 
MXG SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)NC(CCC(=O)NC(CCCCN)C(=O)NC(C=O)C1N=C(C(=C)CS1)C(=O)O)C(=O)O)NC(=O)C 
# 
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 
MXG "SYSTEMATIC NAME" ACDLabs              10.04 N-acetyl-L-alanyl-D-gamma-glutamyl-N-{(1R)-1-[(2R)-4-carboxy-5-methylidene-5,6-dihydro-2H-1,3-thiazin-2-yl]-2-oxoethyl}-L-lysinamide                                                        
MXG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-[(1R)-1-[[(2S)-2-[[(4R)-4-[[(2S)-2-acetamidopropanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-6-amino-hexanoyl]amino]-2-oxo-ethyl]-5-methylidene-2H-1,3-thiazine-4-carboxylic acid" 
# 
