data_AHT
# 
_chem_comp.id                                    AHT 
_chem_comp.name                                  "4-(2,5-DIAMINO-5-HYDROXY-PENTYL)-PHENOL" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C11 H18 N2 O2" 
_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                    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                        210.273 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     AHT 
_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        1TMB 
_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 
AHT N    N    N 0 1 N N N 16.098 -15.522 16.138 -1.439 -0.130 0.487  N    AHT 1  
AHT CA   CA   C 0 1 N N R 15.503 -16.844 16.396 -0.001 0.044  0.735  CA   AHT 2  
AHT C    C    C 0 1 N N N 15.559 -16.774 17.919 0.211  0.550  2.163  C    AHT 3  
AHT CB   CB   C 0 1 N N N 16.364 -17.938 15.691 0.567  1.061  -0.256 CB   AHT 4  
AHT CG   CG   C 0 1 Y N N 16.309 -17.538 14.202 0.356  0.562  -1.662 CG   AHT 5  
AHT CD1  CD1  C 0 1 Y N N 15.050 -17.678 13.579 -0.800 0.890  -2.345 CD1  AHT 6  
AHT CD2  CD2  C 0 1 Y N N 17.368 -17.004 13.476 1.323  -0.217 -2.270 CD2  AHT 7  
AHT CE1  CE1  C 0 1 Y N N 14.842 -17.313 12.253 -0.995 0.433  -3.634 CE1  AHT 8  
AHT CE2  CE2  C 0 1 Y N N 17.166 -16.611 12.151 1.130  -0.680 -3.557 CE2  AHT 9  
AHT CZ   CZ   C 0 1 Y N N 15.921 -16.772 11.554 -0.029 -0.353 -4.244 CZ   AHT 10 
AHT OH   OH   O 0 1 N N N 15.716 -16.395 10.237 -0.218 -0.802 -5.512 OH   AHT 11 
AHT C1   C1   C 0 1 N N N 15.559 -17.829 18.680 -0.357 -0.466 3.155  C1   AHT 12 
AHT C2   C2   C 0 1 N N S 15.581 -17.734 20.147 -0.143 0.040  4.583  C2   AHT 13 
AHT O2   O2   O 0 1 N N N 15.552 -18.855 20.642 1.254  0.209  4.824  O2   AHT 14 
AHT N2   N2   N 0 1 N N N 15.609 -16.680 20.913 -0.690 -0.935 5.536  N2   AHT 15 
AHT H    1HN  H 0 1 N N N 16.060 -15.568 15.119 -1.538 -0.362 -0.488 H    AHT 16 
AHT H2   2HN  H 0 1 N Y N 17.005 -15.329 16.561 -1.867 0.774  0.615  H2   AHT 17 
AHT HA   HA   H 0 1 N N N 14.485 -17.092 16.015 0.507  -0.911 0.609  HA   AHT 18 
AHT HC1  1HC  H 0 1 N N N 16.454 -16.167 18.191 -0.297 1.506  2.290  HC1  AHT 19 
AHT HC2  2HC  H 0 1 N N N 14.717 -16.122 18.253 1.278  0.680  2.347  HC2  AHT 20 
AHT HB2  1HB  H 0 1 N N N 17.394 -18.049 16.101 0.058  2.016  -0.129 HB2  AHT 21 
AHT HB3  2HB  H 0 1 N N N 16.041 -18.984 15.899 1.633  1.190  -0.072 HB3  AHT 22 
AHT HD1  HD1  H 0 1 N N N 14.198 -18.087 14.148 -1.551 1.502  -1.870 HD1  AHT 23 
AHT HD2  HD2  H 0 1 N N N 18.359 -16.893 13.946 2.226  -0.471 -1.735 HD2  AHT 24 
AHT HE1  HE1  H 0 1 N N N 13.857 -17.447 11.773 -1.899 0.689  -4.167 HE1  AHT 25 
AHT HE2  HE2  H 0 1 N N N 17.995 -16.170 11.572 1.884  -1.293 -4.029 HE2  AHT 26 
AHT HH   HO   H 0 1 N N N 16.450 -16.026 9.760  0.152  -0.134 -6.104 HH   AHT 27 
AHT H11  1H1  H 0 1 N N N 14.681 -18.453 18.393 0.151  -1.421 3.029  H11  AHT 28 
AHT H12  2H1  H 0 1 N N N 16.415 -18.471 18.368 -1.423 -0.595 2.971  H12  AHT 29 
AHT HC22 H2   H 0 0 N N N 15.692 -16.625 20.187 -0.652 0.995  4.710  HC22 AHT 30 
AHT HO2  HO2  H 0 1 N N N 15.566 -18.793 21.589 1.666  -0.656 4.702  HO2  AHT 31 
AHT HN21 1HN2 H 0 0 N N N 15.624 -16.614 21.930 -0.527 -0.562 6.459  HN21 AHT 32 
AHT HN22 2HN2 H 0 0 N N N 14.810 -16.116 20.621 -1.689 -0.946 5.399  HN22 AHT 33 
# 
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 
AHT N   CA   SING N N 1  
AHT N   H    SING N N 2  
AHT N   H2   SING N N 3  
AHT CA  C    SING N N 4  
AHT CA  CB   SING N N 5  
AHT CA  HA   SING N N 6  
AHT C   C1   SING N N 7  
AHT C   HC1  SING N N 8  
AHT C   HC2  SING N N 9  
AHT CB  CG   SING N N 10 
AHT CB  HB2  SING N N 11 
AHT CB  HB3  SING N N 12 
AHT CG  CD1  DOUB Y N 13 
AHT CG  CD2  SING Y N 14 
AHT CD1 CE1  SING Y N 15 
AHT CD1 HD1  SING N N 16 
AHT CD2 CE2  DOUB Y N 17 
AHT CD2 HD2  SING N N 18 
AHT CE1 CZ   DOUB Y N 19 
AHT CE1 HE1  SING N N 20 
AHT CE2 CZ   SING Y N 21 
AHT CE2 HE2  SING N N 22 
AHT CZ  OH   SING N N 23 
AHT OH  HH   SING N N 24 
AHT C1  C2   SING N N 25 
AHT C1  H11  SING N N 26 
AHT C1  H12  SING N N 27 
AHT C2  O2   SING N N 28 
AHT C2  N2   SING N N 29 
AHT C2  HC22 SING N N 30 
AHT O2  HO2  SING N N 31 
AHT N2  HN21 SING N N 32 
AHT N2  HN22 SING N N 33 
# 
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 
AHT SMILES           ACDLabs              10.04 "Oc1ccc(cc1)CC(N)CCC(O)N"                                                                                    
AHT InChI            InChI                1.02b "InChI=1/C11H18N2O2/c12-9(3-6-11(13)15)7-8-1-4-10(14)5-2-8/h1-2,4-5,9,11,14-15H,3,6-7,12-13H2/t9-,11+/m1/s1" 
AHT InChIKey         InChI                1.02b VTBBVHAOBBELOH-KOLCDFICBB                                                                                    
AHT SMILES_CANONICAL CACTVS               3.341 "N[C@@H](O)CC[C@@H](N)Cc1ccc(O)cc1"                                                                          
AHT SMILES           CACTVS               3.341 "N[CH](O)CC[CH](N)Cc1ccc(O)cc1"                                                                              
AHT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C[C@@H](CCC(N)O)N)O"                                                                               
AHT SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC(CCC(N)O)N)O"                                                                                    
# 
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 
AHT "SYSTEMATIC NAME" ACDLabs              10.04 "4-[(2R,5S)-2,5-diamino-5-hydroxypentyl]phenol" 
AHT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(2R)-2,5-diamino-5-hydroxy-pentyl]phenol"   
# 
