data_N2P
# 
_chem_comp.id                                    N2P 
_chem_comp.name                                  PENTANE-1,5-DIAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H14 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-05-23 
_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                        102.178 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N2P 
_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        1GZL 
_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 
N2P C1   C1   C 0 1 N N N 10.945 47.460 13.318 0.493  -0.025 2.498  C1   N2P 1  
N2P C2   C2   C 0 1 N N N 11.058 48.963 13.654 -0.389 -0.012 1.249  C2   N2P 2  
N2P C3   C3   C 0 1 N N N 10.879 49.281 15.146 0.493  0.000  0.000  C3   N2P 3  
N2P C4   C4   C 0 1 N N N 12.071 50.103 15.667 -0.389 0.012  -1.249 C4   N2P 4  
N2P NE2  NE2  N 0 1 N N N 11.729 47.127 12.121 -0.354 -0.037 3.697  NE2  N2P 5  
N2P C5   C5   C 0 1 N N N 13.350 49.247 15.650 0.493  0.025  -2.498 C5   N2P 6  
N2P N1   N1   N 0 1 N N N 14.607 49.987 15.774 -0.354 0.037  -3.697 N1   N2P 7  
N2P H1C1 1H1C H 0 0 N N N 11.230 46.822 14.187 1.122  0.864  2.507  H1C1 N2P 8  
N2P H1C2 2H1C H 0 0 N N N 9.882  47.141 13.215 1.122  -0.915 2.489  H1C2 N2P 9  
N2P H2C1 1H2C H 0 0 N N N 10.344 49.558 13.038 -1.019 -0.902 1.240  H2C1 N2P 10 
N2P H2C2 2H2C H 0 0 N N N 12.022 49.378 13.277 -1.019 0.877  1.258  H2C2 N2P 11 
N2P H3C1 1H3C H 0 0 N N N 10.715 48.358 15.750 1.122  0.889  0.008  H3C1 N2P 12 
N2P H3C2 2H3C H 0 0 N N N 9.906  49.786 15.349 1.122  -0.890 -0.008 H3C2 N2P 13 
N2P H4C1 1H4C H 0 0 N N N 12.199 51.056 15.103 -1.019 -0.877 -1.258 H4C1 N2P 14 
N2P H4C2 2H4C H 0 0 N N N 11.871 50.535 16.675 -1.019 0.902  -1.240 H4C2 N2P 15 
N2P HE21 1HE2 H 0 0 N N N 12.731 47.275 12.241 0.267  -0.045 4.492  HE21 N2P 16 
N2P HE22 2HE2 H 0 0 N N N 11.594 47.786 11.354 -0.840 0.847  3.718  HE22 N2P 17 
N2P H5C1 1H5C H 0 0 N N N 13.292 48.459 16.437 1.122  0.915  -2.489 H5C1 N2P 18 
N2P H5C2 2H5C H 0 0 N N N 13.371 48.611 14.734 1.122  -0.864 -2.507 H5C2 N2P 19 
N2P H1N1 1H1N H 0 0 N N N 15.202 50.524 16.405 0.267  0.045  -4.492 H1N1 N2P 20 
N2P H1N2 2H1N H 0 0 N N N 15.108 50.835 15.507 -0.840 -0.847 -3.718 H1N2 N2P 21 
# 
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 
N2P C1  C2   SING N N 1  
N2P C1  NE2  SING N N 2  
N2P C1  H1C1 SING N N 3  
N2P C1  H1C2 SING N N 4  
N2P C2  C3   SING N N 5  
N2P C2  H2C1 SING N N 6  
N2P C2  H2C2 SING N N 7  
N2P C3  C4   SING N N 8  
N2P C3  H3C1 SING N N 9  
N2P C3  H3C2 SING N N 10 
N2P C4  C5   SING N N 11 
N2P C4  H4C1 SING N N 12 
N2P C4  H4C2 SING N N 13 
N2P NE2 HE21 SING N N 14 
N2P NE2 HE22 SING N N 15 
N2P C5  N1   SING N N 16 
N2P C5  H5C1 SING N N 17 
N2P C5  H5C2 SING N N 18 
N2P N1  H1N1 SING N N 19 
N2P N1  H1N2 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 
N2P SMILES           ACDLabs              10.04 NCCCCCN                               
N2P InChI            InChI                1.02b InChI=1/C5H14N2/c6-4-2-1-3-5-7/h1-7H2 
N2P InChIKey         InChI                1.02b VHRGRCVQAFMJIZ-UHFFFAOYAX             
N2P SMILES_CANONICAL CACTVS               3.341 NCCCCCN                               
N2P SMILES           CACTVS               3.341 NCCCCCN                               
N2P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CCN)CCN                             
N2P SMILES           "OpenEye OEToolkits" 1.5.0 C(CCN)CCN                             
# 
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 
N2P "SYSTEMATIC NAME" ACDLabs              10.04 pentane-1,5-diamine 
N2P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 pentane-1,5-diamine 
# 
