data_HMP
# 
_chem_comp.id                                    HMP 
_chem_comp.name                                  "1-HYDROXYAMINE-2-ISOBUTYLMALONIC 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                   OBS 
_chem_comp.pdbx_replaced_by                      HMI 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        175.182 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HMP 
_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        1JAQ 
_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 
HMP C1     C1     C 0 1 N N N 26.843 59.771 53.490 -0.669 0.008  -1.348 C1     HMP 1  
HMP O1     O1     O 0 1 N N N 27.255 58.647 53.667 -1.687 -0.650 -1.380 O1     HMP 2  
HMP C2     C2     C 0 1 N N R 27.771 60.891 52.984 -0.011 0.315  -0.027 C2     HMP 3  
HMP C3     C3     C 0 1 N N N 28.199 60.603 51.554 1.385  -0.248 -0.019 C3     HMP 4  
HMP O3     O3     O 0 1 N N N 27.986 61.407 50.641 1.569  -1.403 0.286  O3     HMP 5  
HMP O4     O4     O 0 1 N Y N 28.856 59.473 51.355 2.426  0.531  -0.351 O4     HMP 6  
HMP "C1'"  "C1'"  C 0 1 N N N 29.001 60.947 53.859 -0.823 -0.316 1.105  "C1'"  HMP 7  
HMP "C2'"  "C2'"  C 0 1 N N N 28.946 61.984 54.984 -0.230 0.101  2.452  "C2'"  HMP 8  
HMP "C3'"  "C3'"  C 0 1 N N N 29.266 63.387 54.451 -0.412 1.608  2.643  "C3'"  HMP 9  
HMP "C4'"  "C4'"  C 0 1 N N N 27.573 61.958 55.715 -0.946 -0.645 3.578  "C4'"  HMP 10 
HMP N      N      N 0 1 N N N 25.583 60.080 53.721 -0.126 0.466  -2.494 N      HMP 11 
HMP O5     O5     O 0 1 N N N 24.719 59.081 54.160 -0.744 0.177  -3.735 O5     HMP 12 
HMP H2     H2     H 0 1 N N N 27.226 61.863 53.020 0.031  1.394  0.114  H2     HMP 13 
HMP HO4    HO4    H 0 1 N N N 29.123 59.293 50.461 3.322  0.169  -0.346 HO4    HMP 14 
HMP "H1'1" "1H1'" H 0 0 N N N 29.223 59.937 54.276 -0.789 -1.402 1.014  "H1'1" HMP 15 
HMP "H1'2" "2H1'" H 0 0 N N N 29.911 61.103 53.234 -1.857 0.021  1.043  "H1'2" HMP 16 
HMP "H2'"  "H2'"  H 0 1 N N N 29.726 61.714 55.733 0.832  -0.141 2.472  "H2'"  HMP 17 
HMP "H3'1" "1H3'" H 0 0 N N N 29.225 64.142 55.270 0.009  1.906  3.603  "H3'1" HMP 18 
HMP "H3'2" "2H3'" H 0 0 N N N 30.243 63.411 53.915 0.097  2.141  1.840  "H3'2" HMP 19 
HMP "H3'3" "3H3'" H 0 0 N N N 28.601 63.666 53.600 -1.475 1.851  2.623  "H3'3" HMP 20 
HMP "H4'1" "1H4'" H 0 0 N N N 27.532 62.713 56.534 -2.019 -0.470 3.506  "H4'1" HMP 21 
HMP "H4'2" "2H4'" H 0 0 N N N 26.727 62.086 54.999 -0.746 -1.713 3.490  "H4'2" HMP 22 
HMP "H4'3" "3H4'" H 0 0 N N N 27.329 60.936 56.089 -0.583 -0.286 4.541  "H4'3" HMP 23 
HMP HN     HN     H 0 1 N N N 25.293 61.002 53.568 0.687  0.993  -2.468 HN     HMP 24 
HMP HO5    HO5    H 0 1 N N N 23.820 59.154 53.861 -0.203 0.592  -4.420 HO5    HMP 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 
HMP C1    O1     DOUB N N 1  
HMP C1    C2     SING N N 2  
HMP C1    N      SING N N 3  
HMP C2    C3     SING N N 4  
HMP C2    "C1'"  SING N N 5  
HMP C2    H2     SING N N 6  
HMP C3    O3     DOUB N N 7  
HMP C3    O4     SING N N 8  
HMP O4    HO4    SING N N 9  
HMP "C1'" "C2'"  SING N N 10 
HMP "C1'" "H1'1" SING N N 11 
HMP "C1'" "H1'2" SING N N 12 
HMP "C2'" "C3'"  SING N N 13 
HMP "C2'" "C4'"  SING N N 14 
HMP "C2'" "H2'"  SING N N 15 
HMP "C3'" "H3'1" SING N N 16 
HMP "C3'" "H3'2" SING N N 17 
HMP "C3'" "H3'3" SING N N 18 
HMP "C4'" "H4'1" SING N N 19 
HMP "C4'" "H4'2" SING N N 20 
HMP "C4'" "H4'3" SING N N 21 
HMP N     O5     SING N N 22 
HMP N     HN     SING N N 23 
HMP O5    HO5    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 
HMP SMILES           ACDLabs              10.04 O=C(NO)C(C(=O)O)CC(C)C                                                                              
HMP 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 
HMP InChIKey         InChI                1.02b CINIOMOBGSHXRK-QZDMVKEYDK                                                                           
HMP SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@@H](C(O)=O)C(=O)NO                                                                         
HMP SMILES           CACTVS               3.341 CC(C)C[CH](C(O)=O)C(=O)NO                                                                           
HMP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@H](C(=O)NO)C(=O)O                                                                          
HMP 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 
HMP "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2-(hydroxycarbamoyl)-4-methylpentanoic acid"  
HMP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-(hydroxycarbamoyl)-4-methyl-pentanoic acid" 
# 
