data_3CN
# 
_chem_comp.id                                    3CN 
_chem_comp.name                                  3-AMINOPROPANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H9 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-11-01 
_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                        59.110 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3CN 
_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        ? 
_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 
3CN CA   CA   C 0 1 N N N -1.428 9.984  5.094 1.932  -0.155 -0.022 CA   3CN 1  
3CN CB   CB   C 0 1 N N N -1.775 11.081 4.212 0.571  0.541  0.040  CB   3CN 2  
3CN CC   CC   C 0 1 N N N -0.787 12.118 4.238 -0.542 -0.508 -0.008 CC   3CN 3  
3CN ND   ND   N 0 1 N N N -1.081 13.220 3.356 -1.849 0.160  0.051  ND   3CN 4  
3CN HA1  1HA  H 0 1 N N N -1.243 10.342 6.134 2.033  -0.831 0.828  HA1  3CN 5  
3CN HA2  2HA  H 0 1 N N N -2.197 9.177  5.074 2.008  -0.723 -0.949 HA2  3CN 6  
3CN HA3  3HA  H 0 1 N N N -0.413 9.584  4.864 2.724  0.593  0.013  HA3  3CN 7  
3CN HB1  1HB  H 0 1 N N N -1.960 10.722 3.172 0.494  1.109  0.967  HB1  3CN 8  
3CN HB2  2HB  H 0 1 N N N -2.789 11.481 4.442 0.469  1.217  -0.809 HB2  3CN 9  
3CN HC1  1HC  H 0 1 N N N -0.624 12.480 5.279 -0.466 -1.076 -0.935 HC1  3CN 10 
3CN HC2  2HC  H 0 1 N N N 0.225  11.702 4.024 -0.440 -1.184 0.841  HC2  3CN 11 
3CN HND1 1HND H 0 0 N N N -0.377 13.958 3.374 -1.941 0.692  -0.802 HND1 3CN 12 
3CN HND2 2HND H 0 0 N N N -2.007 13.600 3.551 -2.548 -0.567 0.017  HND2 3CN 13 
# 
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 
3CN CA CB   SING N N 1  
3CN CA HA1  SING N N 2  
3CN CA HA2  SING N N 3  
3CN CA HA3  SING N N 4  
3CN CB CC   SING N N 5  
3CN CB HB1  SING N N 6  
3CN CB HB2  SING N N 7  
3CN CC ND   SING N N 8  
3CN CC HC1  SING N N 9  
3CN CC HC2  SING N N 10 
3CN ND HND1 SING N N 11 
3CN ND HND2 SING N N 12 
# 
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 
3CN SMILES           ACDLabs              10.04 NCCC                              
3CN InChI            InChI                1.02b InChI=1/C3H9N/c1-2-3-4/h2-4H2,1H3 
3CN InChIKey         InChI                1.02b WGYKZJWCGVVSQN-UHFFFAOYAG         
3CN SMILES_CANONICAL CACTVS               3.341 CCCN                              
3CN SMILES           CACTVS               3.341 CCCN                              
3CN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCN                              
3CN SMILES           "OpenEye OEToolkits" 1.5.0 CCCN                              
# 
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 
3CN "SYSTEMATIC NAME" ACDLabs              10.04 propan-1-amine 
3CN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 propan-1-amine 
# 
