data_MU2
# 
_chem_comp.id                                    MU2 
_chem_comp.name                                  N-ACETYLMURAMYL-L-ALANYL-D-ISOGLUTAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H32 N4 O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-07-11 
_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                        492.478 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MU2 
_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        ? 
_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 
MU2 C1   C1   C 0 1 N N S 23.821 61.115 27.787 -5.351 -1.398 0.194  C1   MU2 1  
MU2 O1   O1   O 0 1 N N N 23.858 61.951 26.627 -5.246 -1.330 1.618  O1   MU2 2  
MU2 C2   C2   C 0 1 N N R 24.197 59.673 27.412 -4.064 -0.856 -0.432 C2   MU2 3  
MU2 N2   N2   N 0 1 N N N 25.551 59.653 26.838 -2.928 -1.678 -0.008 N2   MU2 4  
MU2 C7   C7   C 0 1 N N N 26.449 58.708 27.136 -2.602 -2.786 -0.702 C7   MU2 5  
MU2 O7   O7   O 0 1 N N N 26.222 57.767 27.902 -3.248 -3.103 -1.678 O7   MU2 6  
MU2 C8   C8   C 0 1 N N N 27.815 58.824 26.468 -1.433 -3.632 -0.266 C8   MU2 7  
MU2 C3   C3   C 0 1 N N R 23.150 59.125 26.432 -3.857 0.593  0.025  C3   MU2 8  
MU2 O3   O3   O 0 1 N N N 23.479 57.761 26.076 -2.747 1.162  -0.672 O3   MU2 9  
MU2 C4   C4   C 0 1 N N S 21.766 59.194 27.062 -5.126 1.394  -0.285 C4   MU2 10 
MU2 O4   O4   O 0 1 N N N 20.787 58.693 26.140 -5.009 2.707  0.268  O4   MU2 11 
MU2 C5   C5   C 0 1 N N R 21.452 60.642 27.421 -6.330 0.681  0.333  C5   MU2 12 
MU2 O5   O5   O 0 1 N N N 22.482 61.162 28.344 -6.466 -0.620 -0.236 O5   MU2 13 
MU2 C6   C6   C 0 1 N N N 20.085 60.762 28.101 -7.599 1.491  0.056  C6   MU2 14 
MU2 O6   O6   O 0 1 N N N 19.912 62.046 28.707 -8.705 0.889  0.731  O6   MU2 15 
MU2 C18  C18  C 0 1 N N R 23.473 57.125 24.776 -1.647 1.172  0.240  C18  MU2 16 
MU2 C20  C20  C 0 1 N N N 23.342 55.601 24.889 -1.653 2.481  1.033  C20  MU2 17 
MU2 C19  C19  C 0 1 N N N 24.617 57.614 23.966 -0.356 1.055  -0.528 C19  MU2 18 
MU2 O18  O18  O 0 1 N N N 25.764 57.166 24.117 -0.370 1.064  -1.741 O18  MU2 19 
MU2 N4   N4   N 0 1 N N N 24.253 58.569 23.103 0.813  0.942  0.132  N4   MU2 20 
MU2 C21  C21  C 0 1 N N S 25.157 59.235 22.164 2.068  0.829  -0.615 C21  MU2 21 
MU2 C23  C23  C 0 1 N N N 24.356 59.992 21.096 2.575  2.227  -0.975 C23  MU2 22 
MU2 C22  C22  C 0 1 N N N 26.120 60.208 22.848 3.096  0.125  0.233  C22  MU2 23 
MU2 O19  O19  O 0 1 N N N 25.842 60.683 23.968 2.808  -0.246 1.352  O19  MU2 24 
MU2 N5   N5   N 0 1 N N N 27.196 60.554 22.125 4.335  -0.093 -0.251 N5   MU2 25 
MU2 C24  C24  C 0 1 N N R 28.130 61.571 22.589 5.334  -0.778 0.573  C24  MU2 26 
MU2 C25  C25  C 0 1 N N N 28.702 62.392 21.436 6.736  -0.371 0.118  C25  MU2 27 
MU2 C26  C26  C 0 1 N N N 27.598 63.193 20.779 6.946  1.121  0.384  C26  MU2 28 
MU2 C27  C27  C 0 1 N N N 28.047 64.032 19.624 8.328  1.522  -0.065 C27  MU2 29 
MU2 N20  N20  N 0 1 N N N 29.020 64.816 19.766 8.737  2.799  0.073  N20  MU2 30 
MU2 O21  O21  O 0 1 N N N 27.413 63.904 18.557 9.071  0.696  -0.549 O21  MU2 31 
MU2 C28  C28  C 0 1 N N N 29.269 60.995 23.441 5.170  -2.269 0.426  C28  MU2 32 
MU2 O22  O22  O 0 1 N N N 29.525 59.769 23.392 5.983  -3.102 1.094  O22  MU2 33 
MU2 O23  O23  O 0 1 N N N 29.882 61.806 24.155 4.308  -2.714 -0.294 O23  MU2 34 
MU2 H1   H1   H 0 1 N N N 24.546 61.472 28.533 -5.493 -2.434 -0.110 H1   MU2 35 
MU2 HA   HA   H 0 1 N N N 23.866 62.863 26.893 -6.071 -1.685 1.976  HA   MU2 36 
MU2 H2   H2   H 0 1 N N N 24.204 59.028 28.303 -4.148 -0.883 -1.519 H2   MU2 37 
MU2 HB   HB   H 0 1 N N N 25.811 60.376 26.198 -2.411 -1.425 0.773  HB   MU2 38 
MU2 H8C1 1H8C H 0 0 N N N 28.432 57.956 26.743 -1.778 -4.393 0.435  H8C1 MU2 39 
MU2 H8C2 2H8C H 0 0 N N N 28.310 59.747 26.803 -0.989 -4.114 -1.136 H8C2 MU2 40 
MU2 H8C3 3H8C H 0 0 N N N 27.688 58.852 25.376 -0.689 -3.001 0.220  H8C3 MU2 41 
MU2 H3   H3   H 0 1 N N N 23.150 59.737 25.518 -3.665 0.613  1.098  H3   MU2 42 
MU2 H4   H4   H 0 1 N N N 21.743 58.578 27.973 -5.258 1.464  -1.365 H4   MU2 43 
MU2 HC   HC   H 0 1 N N N 19.957 58.582 26.588 -5.827 3.176  0.050  HC   MU2 44 
MU2 H5   H5   H 0 1 N N N 21.440 61.224 26.488 -6.185 0.592  1.410  H5   MU2 45 
MU2 H6C1 1H6C H 0 0 N N N 20.021 59.996 28.888 -7.464 2.511  0.417  H6C1 MU2 46 
MU2 H6C2 2H6C H 0 0 N N N 19.299 60.618 27.345 -7.792 1.507  -1.016 H6C2 MU2 47 
MU2 H6   H6   H 0 1 N N N 19.874 61.948 29.651 -9.482 1.429  0.530  H6   MU2 48 
MU2 H18  H18  H 0 1 N N N 22.571 57.419 24.218 -1.738 0.331  0.928  H18  MU2 49 
MU2 H201 1H20 H 0 0 N N N 22.416 55.352 25.427 -2.619 2.604  1.523  H201 MU2 50 
MU2 H202 2H20 H 0 0 N N N 24.206 55.199 25.439 -0.864 2.454  1.784  H202 MU2 51 
MU2 H203 3H20 H 0 0 N N N 23.311 55.159 23.882 -1.480 3.317  0.354  H203 MU2 52 
MU2 HD   HD   H 0 1 N N N 23.293 58.848 23.099 0.824  0.935  1.102  HD   MU2 53 
MU2 H21  H21  H 0 1 N N N 25.759 58.440 21.701 1.898  0.258  -1.528 H21  MU2 54 
MU2 H231 1H23 H 0 0 N N N 24.314 59.391 20.175 3.509  2.143  -1.530 H231 MU2 55 
MU2 H232 2H23 H 0 0 N N N 24.845 60.954 20.884 1.832  2.736  -1.588 H232 MU2 56 
MU2 H233 3H23 H 0 0 N N N 23.335 60.173 21.463 2.746  2.797  -0.062 H233 MU2 57 
MU2 HE   HE   H 0 1 N N N 27.361 60.103 21.248 4.565  0.203  -1.145 HE   MU2 58 
MU2 H24  H24  H 0 1 N N N 27.538 62.237 23.234 5.195  -0.499 1.618  H24  MU2 59 
MU2 H251 1H25 H 0 0 N N N 29.149 61.714 20.694 7.479  -0.946 0.671  H251 MU2 60 
MU2 H252 2H25 H 0 0 N N N 29.470 63.078 21.823 6.844  -0.568 -0.949 H252 MU2 61 
MU2 H261 1H26 H 0 0 N N N 27.211 63.885 21.542 6.203  1.697  -0.169 H261 MU2 62 
MU2 H262 2H26 H 0 0 N N N 26.842 62.485 20.408 6.839  1.319  1.450  H262 MU2 63 
MU2 HA1  1HA  H 0 1 N N N 29.544 64.939 20.609 8.142  3.460  0.460  HA1  MU2 64 
MU2 HB2  2HB  H 0 1 N N N 29.188 65.297 18.906 9.626  3.057  -0.216 HB2  MU2 65 
MU2 H22  H22  H 0 1 N N N 30.247 59.572 23.977 5.878  -4.059 0.999  H22  MU2 66 
# 
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 
MU2 C1  O1   SING N N 1  
MU2 C1  C2   SING N N 2  
MU2 C1  O5   SING N N 3  
MU2 C1  H1   SING N N 4  
MU2 O1  HA   SING N N 5  
MU2 C2  N2   SING N N 6  
MU2 C2  C3   SING N N 7  
MU2 C2  H2   SING N N 8  
MU2 N2  C7   SING N N 9  
MU2 N2  HB   SING N N 10 
MU2 C7  O7   DOUB N N 11 
MU2 C7  C8   SING N N 12 
MU2 C8  H8C1 SING N N 13 
MU2 C8  H8C2 SING N N 14 
MU2 C8  H8C3 SING N N 15 
MU2 C3  O3   SING N N 16 
MU2 C3  C4   SING N N 17 
MU2 C3  H3   SING N N 18 
MU2 O3  C18  SING N N 19 
MU2 C4  O4   SING N N 20 
MU2 C4  C5   SING N N 21 
MU2 C4  H4   SING N N 22 
MU2 O4  HC   SING N N 23 
MU2 C5  O5   SING N N 24 
MU2 C5  C6   SING N N 25 
MU2 C5  H5   SING N N 26 
MU2 C6  O6   SING N N 27 
MU2 C6  H6C1 SING N N 28 
MU2 C6  H6C2 SING N N 29 
MU2 O6  H6   SING N N 30 
MU2 C18 C20  SING N N 31 
MU2 C18 C19  SING N N 32 
MU2 C18 H18  SING N N 33 
MU2 C20 H201 SING N N 34 
MU2 C20 H202 SING N N 35 
MU2 C20 H203 SING N N 36 
MU2 C19 O18  DOUB N N 37 
MU2 C19 N4   SING N N 38 
MU2 N4  C21  SING N N 39 
MU2 N4  HD   SING N N 40 
MU2 C21 C23  SING N N 41 
MU2 C21 C22  SING N N 42 
MU2 C21 H21  SING N N 43 
MU2 C23 H231 SING N N 44 
MU2 C23 H232 SING N N 45 
MU2 C23 H233 SING N N 46 
MU2 C22 O19  DOUB N N 47 
MU2 C22 N5   SING N N 48 
MU2 N5  C24  SING N N 49 
MU2 N5  HE   SING N N 50 
MU2 C24 C25  SING N N 51 
MU2 C24 C28  SING N N 52 
MU2 C24 H24  SING N N 53 
MU2 C25 C26  SING N N 54 
MU2 C25 H251 SING N N 55 
MU2 C25 H252 SING N N 56 
MU2 C26 C27  SING N N 57 
MU2 C26 H261 SING N N 58 
MU2 C26 H262 SING N N 59 
MU2 C27 N20  SING N N 60 
MU2 C27 O21  DOUB N N 61 
MU2 N20 HA1  SING N N 62 
MU2 N20 HB2  SING N N 63 
MU2 C28 O22  SING N N 64 
MU2 C28 O23  DOUB N N 65 
MU2 O22 H22  SING N N 66 
# 
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 
MU2 SMILES           ACDLabs              10.04 O=C(O)C(NC(=O)C(NC(=O)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)C)C)CCC(=O)N 
MU2 InChI            InChI                1.02b 
;InChI=1/C19H32N4O11/c1-7(16(28)23-10(18(30)31)4-5-12(20)26)21-17(29)8(2)33-15-13(22-9(3)25)19(32)34-11(6-24)14(15)27/h7-8,10-11,13-15,19,24,27,32H,4-6H2,1-3H3,(H2,20,26)(H,21,29)(H,22,25)(H,23,28)(H,30,31)/t7-,8+,10+,11+,13+,14+,15+,19-/m0/s1/f/h21-23,30H,20H2
;
MU2 InChIKey         InChI                1.02b SNTUQIQTAZQYIG-WSXDHNHKDL 
MU2 SMILES_CANONICAL CACTVS               3.341 C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(N)=O)C(O)=O 
MU2 SMILES           CACTVS               3.341 C[CH](NC(=O)[CH](C)O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1NC(C)=O)C(=O)N[CH](CCC(N)=O)C(O)=O 
MU2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](C(=O)N[C@H](CCC(=O)N)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C 
MU2 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(C)OC1C(C(OC(C1O)CO)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 
MU2 "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2-{[(2S)-2-{[(2R)-2-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-2,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]amino}propanoyl]amino}-5-amino-5-oxopentanoic acid (non-preferred name)" 
MU2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-[[(2S)-2-[[(2R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxo-pentanoic acid"                                          
# 
