data_720
# 
_chem_comp.id                                    720 
_chem_comp.name                                  "(2S)-5-AMINO-2-[(1-PROPYL-1H-IMIDAZOL-4-YL)METHYL]PENTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H21 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-01-24 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        239.314 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     720 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_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 
720 N    N    N 0 1 N N N 79.466 16.341 -0.695 1.561  -6.007 -1.838 N    720 1  
720 CA   CA   C 0 1 N N N 80.329 17.256 -1.444 1.238  -4.594 -1.999 CA   720 2  
720 CG   CG   C 0 1 Y N N 80.164 24.351 3.295  -3.478 0.766  2.194  CG   720 3  
720 CE1  CE1  C 0 1 N N N 82.968 27.640 2.187  -2.632 1.250  6.784  CE1  720 4  
720 CE2  CE2  C 0 1 N N N 82.221 25.258 2.541  -2.437 1.630  4.304  CE2  720 5  
720 CZ   CZ   C 0 1 N N N 82.074 26.497 1.675  -2.585 0.593  5.414  CZ   720 6  
720 CH   CH   C 0 1 N N N 80.925 18.312 -0.495 0.344  -4.051 -0.881 CH   720 7  
720 CM   CM   C 0 1 N N N 79.831 19.338 -0.096 0.051  -2.550 -1.011 CM   720 8  
720 CA2  CA2  C 0 1 N N S 80.396 20.374 0.891  -0.796 -2.013 0.161  CA2  720 9  
720 CB2  CB2  C 0 1 N N N 79.287 21.405 1.237  -0.983 -0.489 0.032  CB2  720 10 
720 CG2  CG2  C 0 1 Y N N 79.922 22.591 1.904  -1.771 0.113  1.163  CG2  720 11 
720 CD3  CD3  C 0 1 Y N N 81.024 23.284 1.631  -1.285 0.600  2.330  CD3  720 12 
720 N2   N2   N 0 1 Y N N 79.476 23.365 2.989  -3.120 0.206  1.060  N2   720 13 
720 C    C    C 0 1 N N N 80.975 19.828 2.152  -2.159 -2.694 0.174  C    720 14 
720 N1   N1   N 0 1 Y N N 81.131 24.308 2.456  -2.401 1.023  2.995  N1   720 15 
720 O    O    O 0 1 N N N 80.226 19.229 2.954  -2.981 -2.617 -0.731 O    720 16 
720 OXT  OXT  O 0 1 N N N 82.202 19.981 2.371  -2.385 -3.389 1.317  OXT  720 17 
720 HN1  1HN  H 0 1 N N N 78.744 16.837 -0.173 0.861  -6.679 -2.070 HN1  720 18 
720 HN2  2HN  H 0 1 N N N 79.071 15.642 -1.324 2.378  -6.247 -1.318 HN2  720 19 
720 HAC1 1HAC H 0 0 N N N 79.797 17.722 -2.306 0.760  -4.442 -2.973 HAC1 720 20 
720 HAC2 2HAC H 0 0 N N N 81.119 16.713 -2.014 2.175  -4.026 -2.013 HAC2 720 21 
720 HHC1 1HHC H 0 0 N N N 81.825 18.806 -0.930 0.847  -4.235 0.076  HHC1 720 22 
720 HHC2 2HHC H 0 0 N N N 81.410 17.849 0.396  -0.594 -4.619 -0.856 HHC2 720 23 
720 HE21 1HE2 H 0 0 N N N 82.390 25.552 3.603  -1.514 2.210  4.427  HE21 720 24 
720 HE22 2HE2 H 0 0 N N N 83.189 24.750 2.321  -3.270 2.343  4.317  HE22 720 25 
720 HZC1 1HZC H 0 0 N N N 81.009 26.815 1.591  -1.747 -0.115 5.382  HZC1 720 26 
720 HZC2 2HZC H 0 0 N N N 82.270 26.273 0.601  -3.499 0.006  5.263  HZC2 720 27 
720 HE11 1HE1 H 0 0 N N N 84.033 27.322 2.271  -1.715 1.814  6.980  HE11 720 28 
720 HE12 2HE1 H 0 0 N N N 82.772 27.864 3.261  -2.738 0.492  7.565  HE12 720 29 
720 HE13 3HE1 H 0 0 N N N 82.860 28.550 1.551  -3.481 1.937  6.859  HE13 720 30 
720 HG   HG   H 0 1 N N N 79.967 25.076 4.102  -4.491 1.007  2.487  HG   720 31 
720 HMC1 1HMC H 0 0 N N N 78.920 18.837 0.306  -0.459 -2.348 -1.960 HMC1 720 32 
720 HMC2 2HMC H 0 0 N N N 79.373 19.824 -0.989 1.005  -2.009 -1.040 HMC2 720 33 
720 HA2  HA2  H 0 1 N N N 81.258 20.841 0.360  -0.262 -2.245 1.090  HA2  720 34 
720 HB21 1HB2 H 0 0 N N N 78.467 20.960 1.848  -1.465 -0.250 -0.926 HB21 720 35 
720 HB22 2HB2 H 0 0 N N N 78.679 21.691 0.348  0.000  -0.000 0.000  HB22 720 36 
720 HD3  HD3  H 0 1 N N N 81.747 23.044 0.833  -0.291 0.690  2.748  HD3  720 37 
720 HXT  HXT  H 0 1 N N N 82.571 19.633 3.174  -3.257 -3.833 1.379  HXT  720 38 
# 
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 
720 N   CA   SING N N 1  
720 N   HN1  SING N N 2  
720 N   HN2  SING N N 3  
720 CA  CH   SING N N 4  
720 CA  HAC1 SING N N 5  
720 CA  HAC2 SING N N 6  
720 CG  N2   DOUB Y N 7  
720 CG  N1   SING Y N 8  
720 CG  HG   SING N N 9  
720 CE1 CZ   SING N N 10 
720 CE1 HE11 SING N N 11 
720 CE1 HE12 SING N N 12 
720 CE1 HE13 SING N N 13 
720 CE2 CZ   SING N N 14 
720 CE2 N1   SING N N 15 
720 CE2 HE21 SING N N 16 
720 CE2 HE22 SING N N 17 
720 CZ  HZC1 SING N N 18 
720 CZ  HZC2 SING N N 19 
720 CH  CM   SING N N 20 
720 CH  HHC1 SING N N 21 
720 CH  HHC2 SING N N 22 
720 CM  CA2  SING N N 23 
720 CM  HMC1 SING N N 24 
720 CM  HMC2 SING N N 25 
720 CA2 CB2  SING N N 26 
720 CA2 C    SING N N 27 
720 CA2 HA2  SING N N 28 
720 CB2 CG2  SING N N 29 
720 CB2 HB21 SING N N 30 
720 CB2 HB22 SING N N 31 
720 CG2 CD3  DOUB Y N 32 
720 CG2 N2   SING Y N 33 
720 CD3 N1   SING Y N 34 
720 CD3 HD3  SING N N 35 
720 C   O    DOUB N N 36 
720 C   OXT  SING N N 37 
720 OXT HXT  SING N N 38 
# 
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 
720 SMILES           ACDLabs              10.04 "O=C(O)C(Cc1ncn(c1)CCC)CCCN"                                                                                 
720 SMILES_CANONICAL CACTVS               3.341 "CCCn1cnc(C[C@H](CCCN)C(O)=O)c1"                                                                             
720 SMILES           CACTVS               3.341 "CCCn1cnc(C[CH](CCCN)C(O)=O)c1"                                                                              
720 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCn1cc(nc1)C[C@H](CCCN)C(=O)O"                                                                             
720 SMILES           "OpenEye OEToolkits" 1.5.0 "CCCn1cc(nc1)CC(CCCN)C(=O)O"                                                                                 
720 InChI            InChI                1.03  "InChI=1S/C12H21N3O2/c1-2-6-15-8-11(14-9-15)7-10(12(16)17)4-3-5-13/h8-10H,2-7,13H2,1H3,(H,16,17)/t10-/m0/s1" 
720 InChIKey         InChI                1.03  OTDGPKRCQXSTPV-JTQLQIEISA-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 
720 "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-5-amino-2-[(1-propyl-1H-imidazol-4-yl)methyl]pentanoic acid" 
720 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-5-amino-2-[(1-propylimidazol-4-yl)methyl]pentanoic acid"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
720 "Create component"  2007-01-24 RCSB 
720 "Modify descriptor" 2011-06-04 RCSB 
# 
