data_4NI
# 
_chem_comp.id                                    4NI 
_chem_comp.name                                  "4-nitrobutanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H7 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-09-10 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        133.103 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4NI 
_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        2R0M 
_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 
4NI C1   C1   C 0  1 N N N 72.307 18.919 48.230 2.457  0.057  0.046  C1   4NI 1  
4NI C2   C2   C 0  1 N N N 73.313 19.116 49.359 1.237  -0.792 -0.205 C2   4NI 2  
4NI C3   C3   C 0  1 N N N 73.031 19.799 50.610 -0.023 0.049  0.013  C3   4NI 3  
4NI C4   C4   C 0  1 N N N 74.179 19.893 51.632 -1.261 -0.812 -0.242 C4   4NI 4  
4NI O11  O11  O 0  1 N N N 72.574 19.082 47.066 2.332  1.215  0.366  O11  4NI 5  
4NI O12  O12  O 0  1 N N N 71.183 18.567 48.473 3.682  -0.476 -0.080 O12  4NI 6  
4NI N5   N5   N 1  1 N N N 73.827 20.586 52.848 -2.467 -0.007 -0.034 N5   4NI 7  
4NI O51  O51  O 0  1 N N N 72.934 21.605 52.834 -2.536 1.118  -0.497 O51  4NI 8  
4NI O52  O52  O -1 1 N N N 74.396 20.253 54.003 -3.401 -0.462 0.602  O52  4NI 9  
4NI H21  1H2  H 0  1 N N N 73.600 18.097 49.657 1.255  -1.160 -1.231 H21  4NI 10 
4NI H22  2H2  H 0  1 N N N 74.021 19.816 48.891 1.233  -1.636 0.484  H22  4NI 11 
4NI H31  1H3  H 0  1 N N N 72.741 20.829 50.356 -0.041 0.417  1.038  H31  4NI 12 
4NI H32  2H3  H 0  1 N N N 72.255 19.194 51.101 -0.019 0.894  -0.676 H32  4NI 13 
4NI H41  1H4  H 0  1 N N N 74.480 18.869 51.899 -1.243 -1.180 -1.268 H41  4NI 14 
4NI H42  2H4  H 0  1 N N N 74.986 20.470 51.156 -1.265 -1.656 0.447  H42  4NI 15 
4NI HO12 HO12 H 0  0 N N N 70.696 18.480 47.662 4.435  0.107  0.091  HO12 4NI 16 
# 
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 
4NI C1  C2   SING N N 1  
4NI C1  O11  DOUB N N 2  
4NI C1  O12  SING N N 3  
4NI C2  C3   SING N N 4  
4NI C3  C4   SING N N 5  
4NI C4  N5   SING N N 6  
4NI N5  O51  DOUB N N 7  
4NI N5  O52  SING N N 8  
4NI C2  H21  SING N N 9  
4NI C2  H22  SING N N 10 
4NI C3  H31  SING N N 11 
4NI C3  H32  SING N N 12 
4NI C4  H41  SING N N 13 
4NI C4  H42  SING N N 14 
4NI O12 HO12 SING N N 15 
# 
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 
4NI SMILES           ACDLabs              10.04 [O-][N+](=O)CCCC(=O)O                                   
4NI InChI            InChI                1.02b InChI=1/C4H7NO4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)/f/h6H 
4NI InChIKey         InChI                1.02b SUFKNMKUIYHURJ-BRMMOCHJCM                               
4NI SMILES_CANONICAL CACTVS               3.341 OC(=O)CCC[N+]([O-])=O                                   
4NI SMILES           CACTVS               3.341 OC(=O)CCC[N+]([O-])=O                                   
4NI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CC(=O)O)C[N+](=O)[O-]                                 
4NI SMILES           "OpenEye OEToolkits" 1.5.0 C(CC(=O)O)C[N+](=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 
4NI "SYSTEMATIC NAME" ACDLabs              10.04 "4-nitrobutanoic acid" 
4NI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-nitrobutanoic acid" 
# 
