data_FP1
# 
_chem_comp.id                                    FP1 
_chem_comp.name                                  N-hydroxy-1-(1-methylpyridin-2(1H)-ylidene)methanamine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H10 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-09-06 
_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                        138.167 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FP1 
_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        2VB4 
_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 
FP1 O1   O1   O 0 1 N N N 2.730 68.747 62.483 3.518  -0.378 0.289  O1   FP1 1  
FP1 N2   N2   N 0 1 N N N 4.098 68.965 62.213 2.154  0.001  0.289  N2   FP1 2  
FP1 C6   C6   C 0 1 N N N 4.591 69.316 63.213 1.167  -0.922 -0.102 C6   FP1 3  
FP1 C5   C5   C 0 1 N N N 4.950 69.631 64.349 -0.115 -0.527 -0.220 C5   FP1 4  
FP1 C4   C4   C 0 1 N N N 6.311 69.883 64.365 -1.211 -1.494 -0.426 C4   FP1 5  
FP1 C3   C3   C 0 1 N N N 6.833 70.234 65.574 -2.456 -1.111 -0.044 C3   FP1 6  
FP1 C2   C2   C 0 1 N N N 5.917 70.315 66.641 -2.649 0.212  0.547  C2   FP1 7  
FP1 C1   C1   C 0 1 N N N 4.531 70.046 66.587 -1.680 1.140  0.482  C1   FP1 8  
FP1 N1   N1   N 0 1 N N N 4.051 69.677 65.408 -0.486 0.837  -0.147 N1   FP1 9  
FP1 C7   C7   C 0 1 N N N 2.594 69.442 65.391 0.359  1.889  -0.719 C7   FP1 10 
FP1 H1   H1   H 0 1 N N N 2.596 68.698 63.422 4.122  0.322  0.572  H1   FP1 11 
FP1 H2   H2   H 0 1 N N N 4.527 68.121 61.892 1.900  0.898  0.559  H2   FP1 12 
FP1 H6   H6   H 0 1 N N N 5.512 69.631 62.745 1.437  -1.947 -0.307 H6   FP1 13 
FP1 H4   H4   H 0 1 N N N 6.920 69.806 63.476 -1.030 -2.465 -0.863 H4   FP1 14 
FP1 H3   H3   H 0 1 N N N 7.885 70.438 65.706 -3.295 -1.778 -0.175 H3   FP1 15 
FP1 HA   HA   H 0 1 N N N 6.315 70.614 67.599 -3.581 0.446  1.041  HA   FP1 16 
FP1 HB   HB   H 0 1 N N N 3.898 70.136 67.458 -1.830 2.115  0.922  HB   FP1 17 
FP1 H7C1 1H7C H 0 0 N N N 2.219 69.384 66.424 0.008  2.132  -1.722 H7C1 FP1 18 
FP1 H7C2 2H7C H 0 0 N N N 2.095 70.270 64.867 0.307  2.778  -0.090 H7C2 FP1 19 
FP1 H7C3 3H7C H 0 0 N N N 2.381 68.497 64.870 1.390  1.539  -0.769 H7C3 FP1 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 
FP1 O1 N2   SING N N 1  
FP1 N2 C6   SING N N 2  
FP1 C6 C5   DOUB N N 3  
FP1 C5 C4   SING N N 4  
FP1 C5 N1   SING N Z 5  
FP1 C4 C3   DOUB N N 6  
FP1 C3 C2   SING N N 7  
FP1 C2 C1   DOUB N N 8  
FP1 C1 N1   SING N N 9  
FP1 N1 C7   SING N N 10 
FP1 O1 H1   SING N N 11 
FP1 N2 H2   SING N N 12 
FP1 C6 H6   SING N N 13 
FP1 C4 H4   SING N N 14 
FP1 C3 H3   SING N N 15 
FP1 C2 HA   SING N N 16 
FP1 C1 HB   SING N N 17 
FP1 C7 H7C1 SING N N 18 
FP1 C7 H7C2 SING N N 19 
FP1 C7 H7C3 SING N N 20 
# 
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 
FP1 SMILES           ACDLabs              10.04 ON\C=C1\C=CC=CN1C                                             
FP1 InChI            InChI                1.02b InChI=1/C7H10N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6,8,10H,1H3/b7-6- 
FP1 InChIKey         InChI                1.02b YDWKOUCMHAMECR-SREVYHEPBH                                     
FP1 SMILES_CANONICAL CACTVS               3.341 CN1C=CC=C/C1=C/NO                                             
FP1 SMILES           CACTVS               3.341 CN1C=CC=CC1=CNO                                               
FP1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN\1C=CC=C/C1=C/NO                                            
FP1 SMILES           "OpenEye OEToolkits" 1.5.0 CN1C=CC=CC1=CNO                                               
# 
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 
FP1 "SYSTEMATIC NAME" ACDLabs              10.04 N-hydroxy-1-(1-methylpyridin-2(1H)-ylidene)methanamine 
FP1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(Z)-(1-methylpyridin-2-ylidene)methyl]hydroxylamine 
# 
