data_NFP
# 
_chem_comp.id                                    NFP 
_chem_comp.name                                  3-AMINO-5-PHENYLPENTANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H17 N" 
_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                    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                        163.259 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NFP 
_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        1MEM 
_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 
NFP C1    C1    C 0 1 N N N 17.437 6.567  4.612 0.455  0.368  4.833  C1    NFP 1  
NFP C2    C2    C 0 1 N N N 18.165 6.409  5.974 0.565  0.861  3.389  C2    NFP 2  
NFP C3    C3    C 0 1 N N R 19.620 5.922  5.809 0.138  -0.255 2.434  C3    NFP 3  
NFP N     N     N 0 1 N N N 19.676 4.544  5.368 -1.251 -0.637 2.717  N     NFP 4  
NFP C4    C4    C 0 1 N N N 20.460 6.805  4.883 0.248  0.238  0.990  C4    NFP 5  
NFP C5    C5    C 0 1 N N N 21.948 6.483  4.961 -0.178 -0.879 0.036  C5    NFP 6  
NFP "C1'" "C1'" C 0 1 Y N N 22.765 7.285  3.979 -0.070 -0.392 -1.386 "C1'" NFP 7  
NFP "C2'" "C2'" C 0 1 Y N N 23.248 6.684  2.801 1.109  -0.560 -2.086 "C2'" NFP 8  
NFP "C3'" "C3'" C 0 1 Y N N 23.922 7.464  1.847 1.208  -0.114 -3.390 "C3'" NFP 9  
NFP "C4'" "C4'" C 0 1 Y N N 24.117 8.837  2.071 0.127  0.498  -3.995 "C4'" NFP 10 
NFP "C5'" "C5'" C 0 1 Y N N 23.650 9.436  3.237 -1.053 0.665  -3.295 "C5'" NFP 11 
NFP "C6'" "C6'" C 0 1 Y N N 22.981 8.666  4.189 -1.153 0.215  -1.992 "C6'" NFP 12 
NFP H11   1H1   H 0 1 N N N 16.385 6.918  4.731 1.105  -0.495 4.972  H11   NFP 13 
NFP H12   2H1   H 0 1 N N N 18.008 7.233  3.925 0.759  1.164  5.513  H12   NFP 14 
NFP H13   3H1   H 0 1 N N N 17.480 5.622  4.020 -0.575 0.084  5.043  H13   NFP 15 
NFP H21   1H2   H 0 1 N N N 18.121 7.353  6.565 -0.084 1.725  3.250  H21   NFP 16 
NFP H22   2H2   H 0 1 N N N 17.593 5.742  6.660 1.596  1.145  3.179  H22   NFP 17 
NFP H3    H3    H 0 1 N N N 20.070 5.997  6.826 0.788  -1.119 2.573  H3    NFP 18 
NFP HN1   1HN   H 0 1 N N N 19.608 4.395  4.394 -1.813 0.188  2.577  HN1   NFP 19 
NFP HN2   2HN   H 0 1 N N N 19.137 4.404  4.512 -1.521 -1.296 2.003  HN2   NFP 20 
NFP H41   1H4   H 0 1 N N N 20.091 6.748  3.832 -0.401 1.102  0.852  H41   NFP 21 
NFP H42   2H4   H 0 1 N N N 20.272 7.886  5.080 1.279  0.521  0.780  H42   NFP 22 
NFP H51   1H5   H 0 1 N N N 22.331 6.609  6.000 0.471  -1.743 0.175  H51   NFP 23 
NFP H52   2H5   H 0 1 N N N 22.129 5.390  4.835 -1.209 -1.162 0.246  H52   NFP 24 
NFP "H2'" "H2'" H 0 1 N N N 23.098 5.605  2.626 1.954  -1.039 -1.613 "H2'" NFP 25 
NFP "H3'" "H3'" H 0 1 N N N 24.298 6.997  0.921 2.130  -0.245 -3.937 "H3'" NFP 26 
NFP "H4'" "H4'" H 0 1 N N N 24.643 9.452  1.322 0.204  0.847  -5.014 "H4'" NFP 27 
NFP "H5'" "H5'" H 0 1 N N N 23.809 10.514 3.405 -1.897 1.144  -3.768 "H5'" NFP 28 
NFP "H6'" "H6'" H 0 1 N N N 22.621 9.151  5.111 -2.075 0.345  -1.445 "H6'" NFP 29 
# 
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 
NFP C1    C2    SING N N 1  
NFP C1    H11   SING N N 2  
NFP C1    H12   SING N N 3  
NFP C1    H13   SING N N 4  
NFP C2    C3    SING N N 5  
NFP C2    H21   SING N N 6  
NFP C2    H22   SING N N 7  
NFP C3    N     SING N N 8  
NFP C3    C4    SING N N 9  
NFP C3    H3    SING N N 10 
NFP N     HN1   SING N N 11 
NFP N     HN2   SING N N 12 
NFP C4    C5    SING N N 13 
NFP C4    H41   SING N N 14 
NFP C4    H42   SING N N 15 
NFP C5    "C1'" SING N N 16 
NFP C5    H51   SING N N 17 
NFP C5    H52   SING N N 18 
NFP "C1'" "C2'" DOUB Y N 19 
NFP "C1'" "C6'" SING Y N 20 
NFP "C2'" "C3'" SING Y N 21 
NFP "C2'" "H2'" SING N N 22 
NFP "C3'" "C4'" DOUB Y N 23 
NFP "C3'" "H3'" SING N N 24 
NFP "C4'" "C5'" SING Y N 25 
NFP "C4'" "H4'" SING N N 26 
NFP "C5'" "C6'" DOUB Y N 27 
NFP "C5'" "H5'" SING N N 28 
NFP "C6'" "H6'" SING N N 29 
# 
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 
NFP SMILES           ACDLabs              10.04 c1ccccc1CCC(N)CC                                                                  
NFP InChI            InChI                1.02b InChI=1/C11H17N/c1-2-11(12)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9,12H2,1H3/t11-/m1/s1 
NFP InChIKey         InChI                1.02b NLSQENXHYZSNFE-LLVKDONJBS                                                         
NFP SMILES_CANONICAL CACTVS               3.341 CC[C@@H](N)CCc1ccccc1                                                             
NFP SMILES           CACTVS               3.341 CC[CH](N)CCc1ccccc1                                                               
NFP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@H](CCc1ccccc1)N                                                              
NFP SMILES           "OpenEye OEToolkits" 1.5.0 CCC(CCc1ccccc1)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 
NFP "SYSTEMATIC NAME" ACDLabs              10.04 (3R)-1-phenylpentan-3-amine 
NFP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3R)-1-phenylpentan-3-amine 
# 
