data_NBT
# 
_chem_comp.id                                    NBT 
_chem_comp.name                                  (2S)-2-NITROBUTANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H9 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-09-07 
_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                        103.120 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NBT 
_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        2C0U 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
NBT C1   C1   C 0  1 N N N 94.386 91.913 87.959 0.163  -2.042 -0.207 C1   NBT 1  
NBT C2   C2   C 0  1 N N S 93.867 92.299 89.345 -0.237 -0.588 -0.461 C2   NBT 2  
NBT C3   C3   C 0  1 N N N 94.548 91.468 90.439 -1.522 -0.271 0.305  C3   NBT 3  
NBT C4   C4   C 0  1 N N N 94.224 91.999 91.838 -1.990 1.143  -0.046 C4   NBT 4  
NBT O15  O15  O -1 1 N N N 93.046 94.643 89.681 1.179  0.289  1.164  O15  NBT 5  
NBT O16  O16  O 0  1 N N N 95.469 94.195 89.609 1.383  1.049  -0.793 O16  NBT 6  
NBT NCG  NCG  N 1  1 N N N 94.128 93.730 89.551 0.836  0.300  -0.005 NCG  NBT 7  
NBT H1C1 1H1C H 0  0 N N N 94.916 90.951 88.021 0.330  -2.192 0.860  H1C1 NBT 8  
NBT H1C2 2H1C H 0  0 N N N 95.076 92.690 87.596 -0.635 -2.703 -0.547 H1C2 NBT 9  
NBT H1C3 3H1C H 0  0 N N N 93.540 91.820 87.263 1.079  -2.268 -0.753 H1C3 NBT 10 
NBT H2   H2   H 0  1 N N N 92.787 92.097 89.404 -0.403 -0.438 -1.528 H2   NBT 11 
NBT H3C1 1H3C H 0  0 N N N 95.636 91.530 90.291 -1.332 -0.334 1.377  H3C1 NBT 12 
NBT H3C2 2H3C H 0  0 N N N 94.194 90.429 90.365 -2.295 -0.988 0.031  H3C2 NBT 13 
NBT H4C1 1H4C H 0  0 N N N 93.268 92.543 91.811 -2.181 1.207  -1.117 H4C1 NBT 14 
NBT H4C2 2H4C H 0  0 N N N 95.024 92.678 92.167 -2.906 1.369  0.500  H4C2 NBT 15 
NBT H4C3 3H4C H 0  0 N N N 94.146 91.157 92.541 -1.217 1.861  0.229  H4C3 NBT 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 
NBT C1  C2   SING N N 1  
NBT C1  H1C1 SING N N 2  
NBT C1  H1C2 SING N N 3  
NBT C1  H1C3 SING N N 4  
NBT C2  C3   SING N N 5  
NBT C2  NCG  SING N N 6  
NBT C2  H2   SING N N 7  
NBT C3  C4   SING N N 8  
NBT C3  H3C1 SING N N 9  
NBT C3  H3C2 SING N N 10 
NBT C4  H4C1 SING N N 11 
NBT C4  H4C2 SING N N 12 
NBT C4  H4C3 SING N N 13 
NBT O15 NCG  SING N N 14 
NBT O16 NCG  DOUB 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 
NBT SMILES           ACDLabs              10.04 [O-][N+](=O)C(C)CC                                     
NBT InChI            InChI                1.02b InChI=1/C4H9NO2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3/t4-/m0/s1 
NBT InChIKey         InChI                1.02b SUGZATOHBPXTDV-BYPYZUCNBL                              
NBT SMILES_CANONICAL CACTVS               3.341 CC[C@H](C)[N+]([O-])=O                                 
NBT SMILES           CACTVS               3.341 CC[CH](C)[N+]([O-])=O                                  
NBT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@H](C)[N+](=O)[O-]                                 
NBT SMILES           "OpenEye OEToolkits" 1.5.0 CCC(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 
NBT "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-2-nitrobutane 
NBT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-nitrobutane 
# 
