data_HMF
# 
_chem_comp.id                                    HMF 
_chem_comp.name                                  "2-AMINO-4-PHENYL-BUTYRIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H13 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ALA 
_chem_comp.pdbx_synonyms                         "PHENYL BETA-HOMOALANINE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        179.216 
_chem_comp.one_letter_code                       A 
_chem_comp.three_letter_code                     HMF 
_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        1AY6 
_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 
HMF N   N   N 0 1 N N N 17.319 -16.948 23.000 1.597  0.829  -2.312 N   HMF 1  
HMF CA  CA  C 0 1 N N R 18.111 -15.809 23.640 0.154  0.622  -2.128 CA  HMF 2  
HMF C   C   C 0 1 N N N 17.746 -14.582 22.850 -0.354 -0.331 -3.178 C   HMF 3  
HMF O   O   O 0 1 N N N 16.602 -14.156 23.027 0.375  -1.183 -3.624 O   HMF 4  
HMF OXT OXT O 0 1 N Y N 18.583 -14.068 22.000 -1.619 -0.233 -3.617 OXT HMF 5  
HMF CB  CB  C 0 1 N N N 17.642 -16.156 25.068 -0.102 0.036  -0.738 CB  HMF 6  
HMF CG  CG  C 0 1 N N N 18.682 -16.036 26.102 0.414  1.004  0.327  CG  HMF 7  
HMF C1  C1  C 0 1 Y N N 20.119 -15.714 25.812 0.160  0.426  1.696  C1  HMF 8  
HMF C2  C2  C 0 1 Y N N 21.020 -16.574 25.229 1.113  -0.376 2.294  C2  HMF 9  
HMF C6  C6  C 0 1 Y N N 20.646 -14.479 26.143 -1.022 0.704  2.355  C6  HMF 10 
HMF C3  C3  C 0 1 Y N N 22.347 -16.195 25.022 0.880  -0.906 3.549  C3  HMF 11 
HMF C5  C5  C 0 1 Y N N 21.969 -14.096 25.984 -1.256 0.171  3.609  C5  HMF 12 
HMF C4  C4  C 0 1 Y N N 22.813 -14.999 25.389 -0.304 -0.632 4.207  C4  HMF 13 
HMF H   1HN H 0 1 N N N 17.566 -17.780 23.535 1.728  1.116  -3.271 H   HMF 14 
HMF H2  2HN H 0 1 N Y N 17.473 -17.043 21.996 2.034  -0.074 -2.218 H2  HMF 15 
HMF HA  HA  H 0 1 N N N 19.214 -15.648 23.659 -0.364 1.576  -2.221 HA  HMF 16 
HMF HXT HXT H 0 1 N Y N 18.352 -13.293 21.501 -1.945 -0.845 -4.290 HXT HMF 17 
HMF HB2 1HB H 0 1 N N N 16.751 -15.544 25.342 -1.173 -0.117 -0.601 HB2 HMF 18 
HMF HB3 2HB H 0 1 N N N 17.189 -17.175 25.090 0.416  -0.917 -0.645 HB3 HMF 19 
HMF HG2 1HG H 0 1 N N N 18.321 -15.285 26.843 1.484  1.158  0.190  HG2 HMF 20 
HMF HG3 2HG H 0 1 N N N 18.670 -16.983 26.689 -0.104 1.958  0.234  HG3 HMF 21 
HMF HC2 H2  H 0 1 N N N 20.675 -17.576 24.924 2.039  -0.590 1.781  HC2 HMF 22 
HMF H6  H6  H 0 1 N N N 19.951 -13.736 26.570 -1.766 1.332  1.888  H6  HMF 23 
HMF H3  H3  H 0 1 N N N 23.067 -16.878 24.541 1.624  -1.534 4.017  H3  HMF 24 
HMF H5  H5  H 0 1 N N N 22.335 -13.110 26.318 -2.182 0.384  4.122  H5  HMF 25 
HMF H4  H4  H 0 1 N N N 23.874 -14.761 25.204 -0.486 -1.047 5.187  H4  HMF 26 
# 
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 
HMF N   CA  SING N N 1  
HMF N   H   SING N N 2  
HMF N   H2  SING N N 3  
HMF CA  C   SING N N 4  
HMF CA  CB  SING N N 5  
HMF CA  HA  SING N N 6  
HMF C   O   DOUB N N 7  
HMF C   OXT SING N N 8  
HMF OXT HXT SING N N 9  
HMF CB  CG  SING N N 10 
HMF CB  HB2 SING N N 11 
HMF CB  HB3 SING N N 12 
HMF CG  C1  SING N N 13 
HMF CG  HG2 SING N N 14 
HMF CG  HG3 SING N N 15 
HMF C1  C2  DOUB Y N 16 
HMF C1  C6  SING Y N 17 
HMF C2  C3  SING Y N 18 
HMF C2  HC2 SING N N 19 
HMF C6  C5  DOUB Y N 20 
HMF C6  H6  SING N N 21 
HMF C3  C4  DOUB Y N 22 
HMF C3  H3  SING N N 23 
HMF C5  C4  SING Y N 24 
HMF C5  H5  SING N N 25 
HMF C4  H4  SING N N 26 
# 
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 
HMF SMILES           ACDLabs              10.04 "O=C(O)C(N)CCc1ccccc1"                                                                           
HMF InChI            InChI                1.02b "InChI=1/C10H13NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m1/s1/f/h12H" 
HMF InChIKey         InChI                1.02b JTTHKOPSMAVJFE-GFOLWQNVDI                                                                        
HMF SMILES_CANONICAL CACTVS               3.341 "N[C@H](CCc1ccccc1)C(O)=O"                                                                       
HMF SMILES           CACTVS               3.341 "N[CH](CCc1ccccc1)C(O)=O"                                                                        
HMF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC[C@H](C(=O)O)N"                                                                     
HMF SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCC(C(=O)O)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 
HMF "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2-amino-4-phenylbutanoic acid"  
HMF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-4-phenyl-butanoic acid" 
# 
