data_MHA
# 
_chem_comp.id                                    MHA 
_chem_comp.name                                  "(CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H10 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N-(2-ACETAMIDO)IMINODIACETIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-06-18 
_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                        190.154 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MHA 
_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 
MHA N1   N1   N 0 1 N N N 59.818 89.292 26.468 0.013  -0.089 -0.069 N1   MHA 1  
MHA C1   C1   C 0 1 N N N 58.529 89.882 26.920 -0.625 -0.692 -1.247 C1   MHA 2  
MHA C2   C2   C 0 1 N N N 57.163 89.631 26.280 -0.189 0.044  -2.487 C2   MHA 3  
MHA O1   O1   O 0 1 N N N 56.702 88.503 26.302 -0.690 -0.300 -3.684 O1   MHA 4  
MHA O2   O2   O 0 1 N N N 56.499 90.638 25.784 0.611  0.945  -2.405 O2   MHA 5  
MHA C3   C3   C 0 1 N N N 60.868 88.858 27.431 -0.623 -0.690 1.109  C3   MHA 6  
MHA C4   C4   C 0 1 N N N 60.614 88.304 28.831 -1.897 0.050  1.425  C4   MHA 7  
MHA O3   O3   O 0 1 N N N 61.630 87.854 29.377 -2.727 -0.415 2.371  O3   MHA 8  
MHA O4   O4   O 0 1 N N N 59.404 87.944 29.178 -2.171 1.063  0.826  O4   MHA 9  
MHA C5   C5   C 0 1 N N N 59.803 88.408 25.257 1.411  -0.539 -0.070 C5   MHA 10 
MHA C6   C6   C 0 1 N N N 60.029 86.901 25.355 2.128  0.045  1.118  C6   MHA 11 
MHA O5   O5   O 0 1 N N N 59.394 86.247 26.187 1.533  0.767  1.890  O5   MHA 12 
MHA N2   N2   N 0 1 N N N 60.984 86.396 24.599 3.431  -0.232 1.323  N2   MHA 13 
MHA HC11 1HC1 H 0 0 N N N 58.424 89.627 28.000 -0.331 -1.738 -1.324 HC11 MHA 14 
MHA HC12 2HC1 H 0 0 N N N 58.674 90.987 26.935 -1.708 -0.625 -1.147 HC12 MHA 15 
MHA HO1  HO1  H 0 1 N N N 55.853 88.347 25.904 -0.410 0.172  -4.480 HO1  MHA 16 
MHA HC31 1HC3 H 0 0 N N N 61.493 88.103 26.899 -0.852 -1.736 0.905  HC31 MHA 17 
MHA HC32 2HC3 H 0 0 N N N 61.563 89.720 27.552 0.054  -0.626 1.960  HC32 MHA 18 
MHA HO3  HO3  H 0 1 N N N 61.472 87.509 30.248 -3.544 0.059  2.574  HO3  MHA 19 
MHA HC51 1HC5 H 0 0 N N N 58.836 88.573 24.726 1.898  -0.209 -0.988 HC51 MHA 20 
MHA HC52 2HC5 H 0 0 N N N 60.541 88.816 24.528 1.442  -1.627 -0.014 HC52 MHA 21 
MHA HN21 1HN2 H 0 0 N N N 61.508 86.936 23.911 3.893  0.144  2.088  HN21 MHA 22 
MHA HN22 2HN2 H 0 0 N N N 61.135 85.389 24.664 3.906  -0.812 0.707  HN22 MHA 23 
# 
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 
MHA N1 C1   SING N N 1  
MHA N1 C3   SING N N 2  
MHA N1 C5   SING N N 3  
MHA C1 C2   SING N N 4  
MHA C1 HC11 SING N N 5  
MHA C1 HC12 SING N N 6  
MHA C2 O1   SING N N 7  
MHA C2 O2   DOUB N N 8  
MHA O1 HO1  SING N N 9  
MHA C3 C4   SING N N 10 
MHA C3 HC31 SING N N 11 
MHA C3 HC32 SING N N 12 
MHA C4 O3   SING N N 13 
MHA C4 O4   DOUB N N 14 
MHA O3 HO3  SING N N 15 
MHA C5 C6   SING N N 16 
MHA C5 HC51 SING N N 17 
MHA C5 HC52 SING N N 18 
MHA C6 O5   DOUB N N 19 
MHA C6 N2   SING N N 20 
MHA N2 HN21 SING N N 21 
MHA N2 HN22 SING N N 22 
# 
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 
MHA SMILES           ACDLabs              10.04 O=C(O)CN(CC(=O)N)CC(=O)O                                                                         
MHA InChI            InChI                1.02b InChI=1/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)/f/h10,12H,7H2 
MHA InChIKey         InChI                1.02b QZTKDVCDBIDYMD-IZGNCOTHCP                                                                        
MHA SMILES_CANONICAL CACTVS               3.341 NC(=O)CN(CC(O)=O)CC(O)=O                                                                         
MHA SMILES           CACTVS               3.341 NC(=O)CN(CC(O)=O)CC(O)=O                                                                         
MHA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C(=O)N)N(CC(=O)O)CC(=O)O                                                                       
MHA SMILES           "OpenEye OEToolkits" 1.5.0 C(C(=O)N)N(CC(=O)O)CC(=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 
MHA "SYSTEMATIC NAME" ACDLabs              10.04 
;2,2'-[(2-amino-2-oxoethyl)imino]diacetic acid
;
MHA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(2-amino-2-oxo-ethyl)-(carboxymethyl)amino]ethanoic acid" 
# 
