data_B3P
# 
_chem_comp.id                                    B3P 
_chem_comp.name                                  2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H26 N2 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-10-15 
_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                        282.334 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B3P 
_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        1D6F 
_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 
B3P C1   C1   C 0 1 N N N 13.259 55.432 51.983 -0.018 0.736  0.000  C1   B3P 1  
B3P C2   C2   C 0 1 N N N 14.764 55.240 52.132 -0.149 -0.137 1.249  C2   B3P 2  
B3P C3   C3   C 0 1 N N N 12.717 55.185 50.586 -0.149 -0.137 -1.249 C3   B3P 3  
B3P N1   N1   N 0 1 N N N 11.259 55.126 50.609 -0.023 0.701  -2.448 N1   B3P 4  
B3P C4   C4   C 0 1 N N N 10.725 55.392 49.282 -0.158 -0.193 -3.605 C4   B3P 5  
B3P C5   C5   C 0 1 N N N 9.660  54.390 48.899 -0.035 0.619  -4.896 C5   B3P 6  
B3P C6   C6   C 0 1 N N N 11.917 55.328 48.352 0.945  -1.252 -3.563 C6   B3P 7  
B3P C7   C7   C 0 1 N N N 10.127 56.778 49.229 -1.525 -0.879 -3.563 C7   B3P 8  
B3P N2   N2   N 0 1 N N N 15.207 55.491 53.417 -0.023 0.701  2.448  N2   B3P 9  
B3P C8   C8   C 0 1 N N N 16.650 55.644 53.490 -0.158 -0.193 3.605  C8   B3P 10 
B3P C9   C9   C 0 1 N N N 16.999 57.072 53.827 -0.035 0.619  4.896  C9   B3P 11 
B3P C10  C10  C 0 1 N N N 17.227 55.217 52.174 0.945  -1.252 3.563  C10  B3P 12 
B3P C11  C11  C 0 1 N N N 17.219 54.752 54.577 -1.525 -0.879 3.563  C11  B3P 13 
B3P O1   O1   O 0 1 N N N 16.773 57.985 52.784 1.241  1.259  4.936  O1   B3P 14 
B3P O2   O2   O 0 1 N N N 18.580 54.981 52.277 2.222  -0.611 3.602  O2   B3P 15 
B3P O3   O3   O 0 1 N N N 17.547 53.496 53.986 -2.555 0.109  3.602  O3   B3P 16 
B3P O4   O4   O 0 1 N N N 9.809  53.968 47.547 1.241  1.259  -4.936 O4   B3P 17 
B3P O5   O5   O 0 1 N N N 11.965 54.440 46.856 2.222  -0.611 -3.602 O5   B3P 18 
B3P O6   O6   O 0 1 N N N 9.007  56.768 48.351 -2.555 0.109  -3.602 O6   B3P 19 
B3P H11  1H1  H 0 1 N N N 12.714 54.801 52.724 -0.804 1.491  0.000  H11  B3P 20 
B3P H12  2H1  H 0 1 N N N 12.963 56.447 52.337 0.955  1.225  0.000  H12  B3P 21 
B3P H21  1H2  H 0 1 N N N 15.073 54.224 51.792 0.636  -0.892 1.249  H21  B3P 22 
B3P H22  2H2  H 0 1 N N N 15.322 55.855 51.388 -1.123 -0.626 1.249  H22  B3P 23 
B3P H31  1H3  H 0 1 N N N 13.090 55.940 49.856 0.636  -0.892 -1.249 H31  B3P 24 
B3P H32  2H3  H 0 1 N N N 13.162 54.273 50.123 -1.123 -0.626 -1.249 H32  B3P 25 
B3P HN1  HN1  H 0 1 N N N 10.863 55.750 51.311 -0.825 1.313  -2.460 HN1  B3P 26 
B3P H51  1H5  H 0 1 N N N 9.643  53.522 49.599 -0.135 -0.045 -5.754 H51  B3P 27 
B3P H52  2H5  H 0 1 N N N 8.636  54.786 49.093 -0.821 1.373  -4.926 H52  B3P 28 
B3P H61  1H6  H 0 1 N N N 12.193 56.380 48.110 0.858  -1.831 -2.643 H61  B3P 29 
B3P H62  2H6  H 0 1 N N N 12.782 54.978 48.961 0.845  -1.916 -4.421 H62  B3P 30 
B3P H71  1H7  H 0 1 N N N 9.868  57.167 50.241 -1.625 -1.543 -4.421 H71  B3P 31 
B3P H72  2H7  H 0 1 N N N 10.877 57.553 48.949 -1.612 -1.458 -2.643 H72  B3P 32 
B3P HN2  HN2  H 0 1 N N N 14.881 54.772 54.063 -0.825 1.313  2.460  HN2  B3P 33 
B3P H91  1H9  H 0 1 N N N 16.464 57.395 54.750 -0.135 -0.045 5.754  H91  B3P 34 
B3P H92  2H9  H 0 1 N N N 18.053 57.141 54.183 -0.821 1.373  4.926  H92  B3P 35 
B3P H101 1H10 H 0 0 N N N 16.687 54.335 51.756 0.845  -1.916 4.421  H101 B3P 36 
B3P H102 2H10 H 0 0 N N N 16.999 55.953 51.368 0.858  -1.831 2.643  H102 B3P 37 
B3P H111 1H11 H 0 0 N N N 18.080 55.216 55.110 -1.612 -1.458 2.643  H111 B3P 38 
B3P H112 2H11 H 0 0 N N N 16.538 54.652 55.454 -1.625 -1.543 4.421  H112 B3P 39 
B3P HO1  HO1  H 0 1 N N N 16.992 58.884 52.996 1.277  1.760  5.762  HO1  B3P 40 
B3P HO2  HO2  H 0 1 N N N 18.945 54.710 51.443 2.887  -1.312 3.574  HO2  B3P 41 
B3P HO3  HO3  H 0 1 N N N 17.903 52.937 54.666 -3.398 -0.364 3.574  HO3  B3P 42 
B3P HO4  HO4  H 0 1 N N N 9.139  53.338 47.306 1.277  1.760  -5.762 HO4  B3P 43 
B3P HO5  HO5  H 0 1 N N N 12.713 54.399 46.272 2.887  -1.312 -3.574 HO5  B3P 44 
B3P HO6  HO6  H 0 1 N N N 8.630  57.639 48.317 -3.398 -0.364 -3.574 HO6  B3P 45 
# 
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 
B3P C1  C2   SING N N 1  
B3P C1  C3   SING N N 2  
B3P C1  H11  SING N N 3  
B3P C1  H12  SING N N 4  
B3P C2  N2   SING N N 5  
B3P C2  H21  SING N N 6  
B3P C2  H22  SING N N 7  
B3P C3  N1   SING N N 8  
B3P C3  H31  SING N N 9  
B3P C3  H32  SING N N 10 
B3P N1  C4   SING N N 11 
B3P N1  HN1  SING N N 12 
B3P C4  C5   SING N N 13 
B3P C4  C6   SING N N 14 
B3P C4  C7   SING N N 15 
B3P C5  O4   SING N N 16 
B3P C5  H51  SING N N 17 
B3P C5  H52  SING N N 18 
B3P C6  O5   SING N N 19 
B3P C6  H61  SING N N 20 
B3P C6  H62  SING N N 21 
B3P C7  O6   SING N N 22 
B3P C7  H71  SING N N 23 
B3P C7  H72  SING N N 24 
B3P N2  C8   SING N N 25 
B3P N2  HN2  SING N N 26 
B3P C8  C9   SING N N 27 
B3P C8  C10  SING N N 28 
B3P C8  C11  SING N N 29 
B3P C9  O1   SING N N 30 
B3P C9  H91  SING N N 31 
B3P C9  H92  SING N N 32 
B3P C10 O2   SING N N 33 
B3P C10 H101 SING N N 34 
B3P C10 H102 SING N N 35 
B3P C11 O3   SING N N 36 
B3P C11 H111 SING N N 37 
B3P C11 H112 SING N N 38 
B3P O1  HO1  SING N N 39 
B3P O2  HO2  SING N N 40 
B3P O3  HO3  SING N N 41 
B3P O4  HO4  SING N N 42 
B3P O5  HO5  SING N N 43 
B3P O6  HO6  SING N N 44 
# 
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 
B3P SMILES           ACDLabs              10.04 OCC(NCCCNC(CO)(CO)CO)(CO)CO                                                       
B3P InChI            InChI                1.02b InChI=1/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2 
B3P InChIKey         InChI                1.02b HHKZCCWKTZRCCL-UHFFFAOYAM                                                         
B3P SMILES_CANONICAL CACTVS               3.341 OCC(CO)(CO)NCCCNC(CO)(CO)CO                                                       
B3P SMILES           CACTVS               3.341 OCC(CO)(CO)NCCCNC(CO)(CO)CO                                                       
B3P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CNC(CO)(CO)CO)CNC(CO)(CO)CO                                                     
B3P SMILES           "OpenEye OEToolkits" 1.5.0 C(CNC(CO)(CO)CO)CNC(CO)(CO)CO                                                     
# 
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 
B3P "SYSTEMATIC NAME" ACDLabs              10.04 "2,2'-(propane-1,3-diyldiimino)bis[2-(hydroxymethyl)propane-1,3-diol]"                                 
B3P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propylamino]-2-(hydroxymethyl)propane-1,3-diol 
# 
