data_MHI
# 
_chem_comp.id                                    MHI 
_chem_comp.name                                  "L-ALA-GAMMA-D-GLU-MESO-DIAMINOPIMELIC ACID" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H26 N4 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-12-14 
_chem_comp.pdbx_modified_date                    2011-07-01 
_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                        390.389 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MHI 
_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        2Y2B 
_chem_comp.pdbx_subcomponent_list                "ALA DGL API" 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
MHI C1   C1   C 0 1 N N N -37.198 22.477 -1.790 -2.770 3.700  0.877  CB   ALA 1  
MHI N1   N1   N 0 1 N N N -37.282 22.449 0.627  -5.194 4.026  0.739  N    ALA 2  
MHI O1   O1   O 0 1 N N N -38.859 24.515 -1.180 -5.065 1.427  1.283  O    ALA 3  
MHI C2   C2   C 0 1 N N S -36.985 23.260 -0.535 -4.065 3.264  0.188  CA   ALA 4  
MHI N2   N2   N 0 1 N N N -37.647 25.487 0.489  -3.627 0.882  -0.317 N    DGL 5  
MHI O2   O2   O 0 1 N N N -37.133 27.264 2.545  -5.667 -0.215 -1.543 O    DGL 6  
MHI C3   C3   C 0 1 N N N -37.842 24.489 -0.527 -4.289 1.792  0.425  CO   ALA 7  
MHI N3   N3   N 0 1 N N N -33.907 29.679 -2.363 0.977  -1.563 0.501  N2   API 8  
MHI O3   O3   O 0 1 N Y N -37.688 28.994 1.190  -5.443 -2.287 -0.807 OXT  DGL 9  
MHI C4   C4   C 0 1 N N R -37.333 26.853 0.148  -3.845 -0.548 -0.087 CA   DGL 10 
MHI N4   N4   N 0 1 N N N -30.746 30.469 -6.400 3.681  2.718  -0.261 N6   API 11 
MHI O4   O4   O 0 1 N N N -33.220 27.729 -1.268 -0.290 -2.503 -1.059 OE1  DGL 12 
MHI C5   C5   C 0 1 N N N -37.393 27.753 1.418  -5.052 -1.004 -0.866 CO   DGL 13 
MHI O5   O5   O 0 1 N N N -32.621 31.468 -0.802 1.275  -3.978 1.475  O1   API 14 
MHI C6   C6   C 0 1 N N N -35.896 26.937 -0.337 -2.614 -1.332 -0.548 CB   DGL 15 
MHI O6   O6   O 0 1 N N N -30.643 31.232 -1.872 3.155  -4.536 0.458  O2   API 16 
MHI C7   C7   C 0 1 N N N -35.591 28.083 -1.297 -1.415 -0.959 0.326  CG   DGL 17 
MHI O7   O7   O 0 1 N N N -33.007 31.220 -9.133 6.142  3.453  0.416  O3   API 18 
MHI C8   C8   C 0 1 N N N -34.153 28.427 -1.645 -0.203 -1.731 -0.128 CD   DGL 19 
MHI O8   O8   O 0 1 N N N -30.795 31.122 -9.035 7.221  2.181  -1.034 O4   API 20 
MHI C9   C9   C 0 1 N N S -32.565 30.021 -2.750 2.155  -2.314 0.059  C2   API 21 
MHI C10  C10  C 0 1 N N N -31.945 31.001 -1.717 2.162  -3.670 0.716  C1   API 22 
MHI C11  C11  C 0 1 N N N -32.546 30.619 -4.152 3.422  -1.551 0.451  C3   API 23 
MHI C12  C12  C 0 1 N N N -33.661 30.239 -5.094 3.477  -0.226 -0.313 C4   API 24 
MHI C13  C13  C 0 1 N N N -33.349 30.297 -6.567 4.743  0.537  0.079  C5   API 25 
MHI C15  C15  C 0 1 N N N -31.930 31.155 -8.518 6.103  2.557  -0.394 C7   API 26 
MHI C14  C14  C 0 1 N N R -32.016 31.111 -6.973 4.798  1.862  -0.685 C6   API 27 
MHI H11C H11C H 0 0 N N N -37.250 23.164 -2.647 -2.848 3.512  1.948  HB1  ALA 28 
MHI H12C H12C H 0 0 N N N -36.361 21.777 -1.932 -1.933 3.135  0.468  HB2  ALA 29 
MHI H13C H13C H 0 0 N N N -38.139 21.913 -1.715 -2.609 4.764  0.706  HB3  ALA 30 
MHI H2   H2   H 0 1 N N N -35.928 23.563 -0.498 -3.988 3.452  -0.883 HA   ALA 31 
MHI H11N H11N H 0 0 N N N -37.350 21.489 0.355  -6.051 3.802  0.256  H    ALA 32 
MHI H12N H12N H 0 0 N N N -36.551 22.553 1.302  -5.286 3.868  1.731  H2   ALA 33 
MHI HA   HA   H 0 1 N N N -37.731 25.229 1.452  -3.007 1.174  -1.003 H    DGL 34 
MHI H4   H4   H 0 1 N N N -38.053 27.181 -0.616 -4.010 -0.724 0.976  HA   DGL 35 
MHI H3   H3   H 0 1 N N N -34.666 30.292 -2.583 1.046  -0.946 1.245  HN21 API 36 
MHI H9   H9   H 0 1 N N N -31.957 29.105 -2.767 2.124  -2.435 -1.024 H2   API 37 
MHI HB   HB   H 0 1 N N N -37.677 29.478 2.007  -6.223 -2.532 -1.323 HXT  DGL 38 
MHI H61C H61C H 0 0 N N N -35.256 27.068 0.548  -2.810 -2.400 -0.460 HB2  DGL 39 
MHI H62C H62C H 0 0 N N N -35.709 26.010 -0.900 -2.396 -1.087 -1.588 HB3  DGL 40 
MHI H41N H41N H 0 0 N N N -30.082 30.329 -7.135 2.795  2.302  -0.504 H61  API 41 
MHI H42N H42N H 0 0 N N N -30.353 31.071 -5.705 3.731  2.912  0.728  H62  API 42 
MHI H14  H14  H 0 1 N N N -32.081 32.125 -6.550 4.720  1.668  -1.755 H6   API 43 
MHI H71C H71C H 0 0 N N N -36.079 27.821 -2.247 -1.219 0.109  0.238  HG2  DGL 44 
MHI H72C H72C H 0 0 N N N -35.945 28.973 -0.756 -1.633 -1.204 1.366  HG3  DGL 45 
MHI H6   H6   H 0 1 N N N -30.337 31.801 -1.176 3.117  -5.393 0.903  HO2  API 46 
MHI H8   H8   H 0 1 N N N -30.876 31.154 -9.981 8.034  2.656  -0.813 HO4  API 47 
MHI H111 H111 H 0 0 N N N -32.590 31.712 -4.032 3.410  -1.352 1.523  H31  API 48 
MHI H112 H112 H 0 0 N N N -31.634 30.217 -4.618 4.299  -2.149 0.202  H32  API 49 
MHI H121 H121 H 0 0 N N N -33.942 29.201 -4.862 3.489  -0.425 -1.385 H41  API 50 
MHI H122 H122 H 0 0 N N N -34.451 30.986 -4.931 2.600  0.373  -0.064 H42  API 51 
MHI H131 H131 H 0 0 N N N -33.222 29.262 -6.917 4.731  0.736  1.150  H51  API 52 
MHI H132 H132 H 0 0 N N N -34.186 30.838 -7.032 5.620  -0.062 -0.170 H52  API 53 
# 
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 
MHI C1  C2   SING N N 1  
MHI N1  C2   SING N N 2  
MHI O1  C3   DOUB N N 3  
MHI C2  C3   SING N N 4  
MHI N2  C3   SING N N 5  
MHI N2  C4   SING N N 6  
MHI O2  C5   DOUB N N 7  
MHI N3  C8   SING N N 8  
MHI N3  C9   SING N N 9  
MHI O3  C5   SING N N 10 
MHI C4  C5   SING N N 11 
MHI C4  C6   SING N N 12 
MHI N4  C14  SING N N 13 
MHI O4  C8   DOUB N N 14 
MHI O5  C10  DOUB N N 15 
MHI C6  C7   SING N N 16 
MHI O6  C10  SING N N 17 
MHI C7  C8   SING N N 18 
MHI O7  C15  DOUB N N 19 
MHI O8  C15  SING N N 20 
MHI C9  C10  SING N N 21 
MHI C9  C11  SING N N 22 
MHI C11 C12  SING N N 23 
MHI C12 C13  SING N N 24 
MHI C13 C14  SING N N 25 
MHI C15 C14  SING N N 26 
MHI C1  H11C SING N N 27 
MHI C1  H12C SING N N 28 
MHI C1  H13C SING N N 29 
MHI C2  H2   SING N N 30 
MHI N1  H11N SING N N 31 
MHI N1  H12N SING N N 32 
MHI N2  HA   SING N N 33 
MHI C4  H4   SING N N 34 
MHI N3  H3   SING N N 35 
MHI C9  H9   SING N N 36 
MHI O3  HB   SING N N 37 
MHI C6  H61C SING N N 38 
MHI C6  H62C SING N N 39 
MHI N4  H41N SING N N 40 
MHI N4  H42N SING N N 41 
MHI C14 H14  SING N N 42 
MHI C7  H71C SING N N 43 
MHI C7  H72C SING N N 44 
MHI O6  H6   SING N N 45 
MHI O8  H8   SING N N 46 
MHI C11 H111 SING N N 47 
MHI C11 H112 SING N N 48 
MHI C12 H121 SING N N 49 
MHI C12 H122 SING N N 50 
MHI C13 H131 SING N N 51 
MHI C13 H132 SING N N 52 
# 
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 
MHI SMILES_CANONICAL CACTVS               3.352 "C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O)C(O)=O"                                                                                                                  
MHI SMILES           CACTVS               3.352 "C[CH](N)C(=O)N[CH](CCC(=O)N[CH](CCC[CH](N)C(O)=O)C(O)=O)C(O)=O"                                                                                                                        
MHI SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)O)C(=O)O)N"                                                                                                                  
MHI SMILES           "OpenEye OEToolkits" 1.6.1 "CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O)O)N)C(=O)O)C(=O)O)N"                                                                                                                                    
MHI InChI            InChI                1.03  "InChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/t7-,8+,9-,10+/m0/s1" 
MHI InChIKey         InChI                1.03  FMNCPUGORYYCEM-QCLAVDOMSA-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 
MHI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R,6S)-2-amino-6-[[(4R)-4-[[(2S)-2-aminopropanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]heptanedioic 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 
MHI "Create component"  2010-12-14 EBI  
MHI "Modify descriptor" 2011-06-04 RCSB 
# 
