data_NTC
# 
_chem_comp.id                                    NTC 
_chem_comp.name                                  "2-HYDROXY-2-NITROMETHYL SUCCINIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H7 N O7" 
_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                         ? 
_chem_comp.formula_weight                        193.112 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NTC 
_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        1NIS 
_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 
NTC N1  N1  N 1  1 N N N 34.183 33.790 72.711 -2.459 0.420  -0.182 N1  NTC 1  
NTC O1  O1  O -1 1 N N N 34.254 33.934 73.902 -2.552 0.624  1.015  O1  NTC 2  
NTC O2  O2  O 0  1 N N N 33.192 33.884 72.031 -3.372 -0.122 -0.780 O2  NTC 3  
NTC C2  C2  C 0  1 N N N 35.607 33.642 72.242 -1.249 0.825  -0.903 C2  NTC 4  
NTC C3  C3  C 0  1 N N R 36.173 33.998 70.861 -0.015 0.415  -0.098 C3  NTC 5  
NTC O7  O7  O 0  1 N N N 36.459 32.718 70.235 -0.045 1.054  1.179  O7  NTC 6  
NTC C4  C4  C 0  1 N N N 37.286 34.932 71.487 1.248  0.838  -0.851 C4  NTC 7  
NTC C5  C5  C 0  1 N N N 37.951 34.734 72.829 2.464  0.327  -0.120 C5  NTC 8  
NTC O3  O3  O 0  1 N N N 38.988 34.112 72.856 2.333  -0.310 0.898  O3  NTC 9  
NTC O4  O4  O 0  1 N N N 37.429 35.194 73.815 3.691  0.580  -0.601 O4  NTC 10 
NTC C6  C6  C 0  1 N N N 35.199 34.830 69.954 -0.010 -1.080 0.089  C6  NTC 11 
NTC O5  O5  O 0  1 N N N 34.413 34.204 69.174 -0.031 -1.550 1.202  O5  NTC 12 
NTC O6  O6  O 0  1 N N N 35.213 36.105 70.047 0.016  -1.890 -0.981 O6  NTC 13 
NTC H21 1H2 H 0  1 N N N 36.232 34.194 72.981 -1.226 0.337  -1.878 H21 NTC 14 
NTC H22 2H2 H 0  1 N N N 35.878 32.575 72.418 -1.252 1.907  -1.038 H22 NTC 15 
NTC HO7 HO7 H 0  1 N N N 36.809 32.938 69.380 -0.046 2.007  1.015  HO7 NTC 16 
NTC H41 1H4 H 0  1 N N N 38.105 34.995 70.733 1.228  0.422  -1.858 H41 NTC 17 
NTC H42 2H4 H 0  1 N N N 36.866 35.965 71.491 1.290  1.926  -0.908 H42 NTC 18 
NTC HO4 HO4 H 0  1 N N N 37.847 35.069 74.658 4.471  0.252  -0.132 HO4 NTC 19 
NTC HO6 HO6 H 0  1 N N N 34.623 36.608 69.498 0.019  -2.850 -0.862 HO6 NTC 20 
# 
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 
NTC N1 O1  SING N N 1  
NTC N1 O2  DOUB N N 2  
NTC N1 C2  SING N N 3  
NTC C2 C3  SING N N 4  
NTC C2 H21 SING N N 5  
NTC C2 H22 SING N N 6  
NTC C3 O7  SING N N 7  
NTC C3 C4  SING N N 8  
NTC C3 C6  SING N N 9  
NTC O7 HO7 SING N N 10 
NTC C4 C5  SING N N 11 
NTC C4 H41 SING N N 12 
NTC C4 H42 SING N N 13 
NTC C5 O3  DOUB N N 14 
NTC C5 O4  SING N N 15 
NTC O4 HO4 SING N N 16 
NTC C6 O5  DOUB N N 17 
NTC C6 O6  SING N N 18 
NTC O6 HO6 SING N N 19 
# 
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 
NTC SMILES           ACDLabs              10.04 O=C(O)CC(O)(C(=O)O)C[N+](=O)[O-]                                                            
NTC InChI            InChI                1.02b InChI=1/C5H7NO7/c7-3(8)1-5(11,4(9)10)2-6(12)13/h11H,1-2H2,(H,7,8)(H,9,10)/t5-/m1/s1/f/h7,9H 
NTC InChIKey         InChI                1.02b MTIGFRIXIPBOPZ-FZJBPKDWDS                                                                   
NTC SMILES_CANONICAL CACTVS               3.341 OC(=O)C[C@@](O)(C[N+]([O-])=O)C(O)=O                                                        
NTC SMILES           CACTVS               3.341 OC(=O)C[C](O)(C[N+]([O-])=O)C(O)=O                                                          
NTC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C(=O)O)[C@@](C[N+](=O)[O-])(C(=O)O)O                                                      
NTC SMILES           "OpenEye OEToolkits" 1.5.0 C(C(=O)O)C(C[N+](=O)[O-])(C(=O)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 
NTC "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2-hydroxy-2-(nitromethyl)butanedioic acid" 
NTC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-hydroxy-2-(nitromethyl)butanedioic acid" 
# 
