data_NCA
# 
_chem_comp.id                                    NCA 
_chem_comp.name                                  NICOTINAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H6 N2 O" 
_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                    2011-06-04 
_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                        122.125 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NCA 
_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        1DMA 
_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 
NCA N1   N1   N 0 1 Y N N 20.394 83.863 -1.447 1.198  -0.001 -1.805 N1   NCA 1  
NCA C2   C2   C 0 1 Y N N 21.217 84.845 -0.775 1.172  0.004  -0.489 C2   NCA 2  
NCA C3   C3   C 0 1 Y N N 22.196 85.593 -1.450 -0.042 -0.000 0.196  C3   NCA 3  
NCA C4   C4   C 0 1 Y N N 22.364 85.460 -2.778 -1.233 0.000  -0.538 C4   NCA 4  
NCA C5   C5   C 0 1 Y N N 21.547 84.490 -3.426 -1.151 0.000  -1.920 C5   NCA 5  
NCA C6   C6   C 0 1 Y N N 20.579 83.651 -2.817 0.092  -0.000 -2.524 C6   NCA 6  
NCA C7   C7   C 0 1 N N N 23.036 86.611 -0.737 -0.071 -0.000 1.674  C7   NCA 7  
NCA O7   O7   O 0 1 N N N 23.821 87.259 -1.407 -1.135 0.000  2.261  O7   NCA 8  
NCA N7   N7   N 0 1 N N N 22.768 86.742 0.586  1.082  -0.001 2.371  N7   NCA 9  
NCA H2   H2   H 0 1 N N N 21.092 85.032 0.304  2.100  0.003  0.064  H2   NCA 10 
NCA H4   H4   H 0 1 N N N 23.107 86.092 -3.291 -2.192 0.000  -0.040 H4   NCA 11 
NCA H5   H5   H 0 1 N N N 21.677 84.376 -4.515 -2.049 0.000  -2.519 H5   NCA 12 
NCA H6   H6   H 0 1 N N N 20.009 82.886 -3.370 0.159  -0.000 -3.602 H6   NCA 13 
NCA HN71 1HN7 H 0 0 N N N 22.110 86.199 1.146  1.063  -0.001 3.341  HN71 NCA 14 
NCA HN72 2HN7 H 0 0 N N N 23.339 87.434 1.070  1.931  -0.005 1.902  HN72 NCA 15 
# 
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 
NCA N1 C2   DOUB Y N 1  
NCA N1 C6   SING Y N 2  
NCA C2 C3   SING Y N 3  
NCA C2 H2   SING N N 4  
NCA C3 C4   DOUB Y N 5  
NCA C3 C7   SING N N 6  
NCA C4 C5   SING Y N 7  
NCA C4 H4   SING N N 8  
NCA C5 C6   DOUB Y N 9  
NCA C5 H5   SING N N 10 
NCA C6 H6   SING N N 11 
NCA C7 O7   DOUB N N 12 
NCA C7 N7   SING N N 13 
NCA N7 HN71 SING N N 14 
NCA N7 HN72 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 
NCA SMILES           ACDLabs              10.04 "O=C(N)c1cccnc1"                                       
NCA SMILES_CANONICAL CACTVS               3.341 "NC(=O)c1cccnc1"                                       
NCA SMILES           CACTVS               3.341 "NC(=O)c1cccnc1"                                       
NCA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cnc1)C(=O)N"                                     
NCA SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(cnc1)C(=O)N"                                     
NCA InChI            InChI                1.03  "InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)" 
NCA InChIKey         InChI                1.03  DFPAKSUCGFBDDF-UHFFFAOYSA-N                            
# 
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 
NCA "SYSTEMATIC NAME" ACDLabs              10.04 pyridine-3-carboxamide 
NCA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 pyridine-3-carboxamide 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NCA "Create component"  1999-07-08 RCSB 
NCA "Modify descriptor" 2011-06-04 RCSB 
# 
