data_SB7
# 
_chem_comp.id                                    SB7 
_chem_comp.name                                  [HYDROXY(3-PHENYLPROPYL)AMINO]METHANOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H15 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         SB-485345 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-08-11 
_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                        181.232 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SB7 
_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        2AI7 
_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 
SB7 C1   C1   C 0 1 Y N N 24.980 -6.110 9.240  -3.806 1.090  -0.753 C1   SB7 1  
SB7 C2   C2   C 0 1 Y N N 25.406 -5.582 7.992  -2.526 1.258  -0.260 C2   SB7 2  
SB7 C3   C3   C 0 1 Y N N 26.108 -4.338 7.896  -1.919 0.238  0.448  C3   SB7 3  
SB7 C4   C4   C 0 1 Y N N 26.398 -3.591 9.070  -2.596 -0.946 0.672  C4   SB7 4  
SB7 C5   C5   C 0 1 Y N N 26.008 -4.049 10.338 -3.878 -1.112 0.182  C5   SB7 5  
SB7 C6   C6   C 0 1 Y N N 25.243 -5.408 10.430 -4.483 -0.094 -0.530 C6   SB7 6  
SB7 C7   C7   C 0 1 N N N 26.549 -3.794 6.561  -0.521 0.419  0.982  C7   SB7 7  
SB7 C8   C8   C 0 1 N N N 27.479 -4.755 5.807  0.489  -0.059 -0.063 C8   SB7 8  
SB7 C11  C11  C 0 1 N N N 27.938 -4.172 4.462  1.909  0.125  0.478  C11  SB7 9  
SB7 N14  N14  N 0 1 N N N 29.302 -3.648 4.599  2.879  -0.333 -0.525 N14  SB7 10 
SB7 O22  O22  O 0 1 N N N 30.401 -4.477 4.378  2.778  -1.792 -0.572 O22  SB7 11 
SB7 C24  C24  C 0 1 N N N 29.460 -2.346 4.952  4.213  -0.019 0.004  C24  SB7 12 
SB7 O25  O25  O 0 1 N N N 30.708 -1.701 5.131  4.409  1.397  -0.008 O25  SB7 13 
SB7 H1   H1   H 0 1 N N N 24.441 -7.071 9.285  -4.279 1.886  -1.310 H1   SB7 14 
SB7 H2   H2   H 0 1 N N N 25.186 -6.152 7.074  -1.997 2.184  -0.434 H2   SB7 15 
SB7 H4   H4   H 0 1 N N N 26.938 -2.632 8.995  -2.123 -1.742 1.228  H4   SB7 16 
SB7 H5   H5   H 0 1 N N N 26.278 -3.398 11.186 -4.407 -2.038 0.356  H5   SB7 17 
SB7 H6   H6   H 0 1 N N N 24.880 -5.883 11.356 -5.485 -0.224 -0.913 H6   SB7 18 
SB7 H71  1H7  H 0 1 N N N 25.670 -3.513 5.933  -0.402 -0.164 1.895  H71  SB7 19 
SB7 H72  2H7  H 0 1 N N N 27.018 -2.789 6.674  -0.349 1.473  1.199  H72  SB7 20 
SB7 H81  1H8  H 0 1 N N N 28.349 -5.054 6.436  0.371  0.525  -0.977 H81  SB7 21 
SB7 H82  2H8  H 0 1 N N N 27.005 -5.755 5.674  0.317  -1.113 -0.280 H82  SB7 22 
SB7 H111 1H11 H 0 0 N N N 27.850 -4.909 3.630  2.027  -0.458 1.392  H111 SB7 23 
SB7 H112 2H11 H 0 0 N N N 27.228 -3.406 4.069  2.081  1.179  0.695  H112 SB7 24 
SB7 H22  H22  H 0 1 N N N 31.283 -4.137 4.466  1.900  -2.000 -0.919 H22  SB7 25 
SB7 H241 1H24 H 0 0 N N N 28.888 -1.740 4.210  4.971  -0.496 -0.617 H241 SB7 26 
SB7 H242 2H24 H 0 0 N N N 28.882 -2.195 5.893  4.295  -0.389 1.026  H242 SB7 27 
SB7 H25  H25  H 0 1 N N N 30.818 -0.790 5.377  5.294  1.559  0.346  H25  SB7 28 
# 
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 
SB7 C1  C2   DOUB Y N 1  
SB7 C1  C6   SING Y N 2  
SB7 C1  H1   SING N N 3  
SB7 C2  C3   SING Y N 4  
SB7 C2  H2   SING N N 5  
SB7 C3  C4   DOUB Y N 6  
SB7 C3  C7   SING N N 7  
SB7 C4  C5   SING Y N 8  
SB7 C4  H4   SING N N 9  
SB7 C5  C6   DOUB Y N 10 
SB7 C5  H5   SING N N 11 
SB7 C6  H6   SING N N 12 
SB7 C7  C8   SING N N 13 
SB7 C7  H71  SING N N 14 
SB7 C7  H72  SING N N 15 
SB7 C8  C11  SING N N 16 
SB7 C8  H81  SING N N 17 
SB7 C8  H82  SING N N 18 
SB7 C11 N14  SING N N 19 
SB7 C11 H111 SING N N 20 
SB7 C11 H112 SING N N 21 
SB7 N14 O22  SING N N 22 
SB7 N14 C24  SING N N 23 
SB7 O22 H22  SING N N 24 
SB7 C24 O25  SING N N 25 
SB7 C24 H241 SING N N 26 
SB7 C24 H242 SING N N 27 
SB7 O25 H25  SING N N 28 
# 
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 
SB7 SMILES           ACDLabs              10.04 OCN(O)CCCc1ccccc1                                                           
SB7 InChI            InChI                1.02b InChI=1/C10H15NO2/c12-9-11(13)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,12-13H,4,7-9H2 
SB7 InChIKey         InChI                1.02b GELOPWXSYZDPJT-UHFFFAOYAB                                                   
SB7 SMILES_CANONICAL CACTVS               3.341 OCN(O)CCCc1ccccc1                                                           
SB7 SMILES           CACTVS               3.341 OCN(O)CCCc1ccccc1                                                           
SB7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CCCN(CO)O                                                         
SB7 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CCCN(CO)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 
SB7 "SYSTEMATIC NAME" ACDLabs              10.04 [hydroxy(3-phenylpropyl)amino]methanol  
SB7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (hydroxy-(3-phenylpropyl)amino)methanol 
# 
