data_HMI
# 
_chem_comp.id                                    HMI 
_chem_comp.name                                  "2-HYDROXYCARBAMOYL-4-METHYL-PENTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H13 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                         HMP 
_chem_comp.formula_weight                        175.182 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HMI 
_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        1A86 
_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 
HMI N    N    N 0 1 N N N 25.165 59.639 53.320 -0.126 0.466  -2.494 N    HMI 1  
HMI OH   OH   O 0 1 N N N 24.359 58.882 54.173 -0.744 0.177  -3.735 OH   HMI 2  
HMI C1   C1   C 0 1 N N N 26.383 59.371 53.747 -0.669 0.008  -1.348 C1   HMI 3  
HMI O1   O1   O 0 1 N N N 26.680 58.242 54.183 -1.687 -0.650 -1.380 O1   HMI 4  
HMI CA   CA   C 0 1 N N R 27.438 60.437 53.371 -0.011 0.315  -0.027 CA   HMI 5  
HMI CB   CB   C 0 1 N N N 28.569 60.518 54.416 -0.823 -0.316 1.105  CB   HMI 6  
HMI CG   CG   C 0 1 N N N 28.407 61.439 55.642 -0.230 0.101  2.452  CG   HMI 7  
HMI CD1  CD1  C 0 1 N N N 28.401 62.896 55.220 -0.412 1.608  2.643  CD1  HMI 8  
HMI CD2  CD2  C 0 1 N N N 27.142 61.131 56.416 -0.946 -0.645 3.578  CD2  HMI 9  
HMI C    C    C 0 1 N N N 28.019 60.378 51.955 1.385  -0.248 -0.019 C    HMI 10 
HMI O    O    O 0 1 N N N 27.903 61.336 51.185 1.569  -1.403 0.286  O    HMI 11 
HMI OXT  OXT  O 0 1 N Y N 28.619 59.248 51.603 2.426  0.531  -0.351 OXT  HMI 12 
HMI HN   HN   H 0 1 N N N 24.972 60.597 53.118 0.687  0.993  -2.468 HN   HMI 13 
HMI HOH  HOH  H 0 1 N N N 23.793 59.531 54.650 -0.203 0.592  -4.420 HOH  HMI 14 
HMI HA   HA   H 0 1 N N N 26.838 61.377 53.376 0.031  1.394  0.114  HA   HMI 15 
HMI HB1  1HB  H 0 1 N N N 28.797 59.486 54.773 -0.789 -1.402 1.014  HB1  HMI 16 
HMI HB2  2HB  H 0 1 N N N 29.517 60.785 53.893 -1.857 0.021  1.043  HB2  HMI 17 
HMI HG   HG   H 0 1 N N N 29.279 61.249 56.310 0.832  -0.141 2.472  HG   HMI 18 
HMI HD11 1HD1 H 0 0 N N N 28.283 63.562 56.106 0.009  1.906  3.603  HD11 HMI 19 
HMI HD12 2HD1 H 0 0 N N N 29.305 63.157 54.623 0.097  2.141  1.840  HD12 HMI 20 
HMI HD13 3HD1 H 0 0 N N N 27.625 63.098 54.445 -1.475 1.851  2.623  HD13 HMI 21 
HMI HD21 1HD2 H 0 0 N N N 27.024 61.797 57.302 -2.019 -0.470 3.506  HD21 HMI 22 
HMI HD22 2HD2 H 0 0 N N N 26.243 61.171 55.757 -0.746 -1.713 3.490  HD22 HMI 23 
HMI HD23 3HD2 H 0 0 N N N 27.096 60.055 56.707 -0.583 -0.286 4.541  HD23 HMI 24 
HMI HXT  HXT  H 0 1 N N N 28.979 59.211 50.724 3.322  0.169  -0.346 HXT  HMI 25 
# 
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 
HMI N   OH   SING N N 1  
HMI N   C1   SING N N 2  
HMI N   HN   SING N N 3  
HMI OH  HOH  SING N N 4  
HMI C1  O1   DOUB N N 5  
HMI C1  CA   SING N N 6  
HMI CA  CB   SING N N 7  
HMI CA  C    SING N N 8  
HMI CA  HA   SING N N 9  
HMI CB  CG   SING N N 10 
HMI CB  HB1  SING N N 11 
HMI CB  HB2  SING N N 12 
HMI CG  CD1  SING N N 13 
HMI CG  CD2  SING N N 14 
HMI CG  HG   SING N N 15 
HMI CD1 HD11 SING N N 16 
HMI CD1 HD12 SING N N 17 
HMI CD1 HD13 SING N N 18 
HMI CD2 HD21 SING N N 19 
HMI CD2 HD22 SING N N 20 
HMI CD2 HD23 SING N N 21 
HMI C   O    DOUB N N 22 
HMI C   OXT  SING N N 23 
HMI OXT HXT  SING N N 24 
# 
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 
HMI SMILES           ACDLabs              10.04 O=C(NO)C(C(=O)O)CC(C)C                                                                              
HMI InChI            InChI                1.02b InChI=1/C7H13NO4/c1-4(2)3-5(7(10)11)6(9)8-12/h4-5,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-/m1/s1/f/h8,10H 
HMI InChIKey         InChI                1.02b CINIOMOBGSHXRK-QZDMVKEYDK                                                                           
HMI SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@@H](C(O)=O)C(=O)NO                                                                         
HMI SMILES           CACTVS               3.341 CC(C)C[CH](C(O)=O)C(=O)NO                                                                           
HMI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@H](C(=O)NO)C(=O)O                                                                          
HMI SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(C(=O)NO)C(=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 
HMI "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2-(hydroxycarbamoyl)-4-methylpentanoic acid"  
HMI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-(hydroxycarbamoyl)-4-methyl-pentanoic acid" 
# 
