data_NBA
# 
_chem_comp.id                                    NBA 
_chem_comp.name                                  3-[(3-{[3-(METHYLAMINO)PROPYL]AMINO}PROPYL)AMINO]PROPANE-1,1-DIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H25 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-01-29 
_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                        219.324 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NBA 
_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        1H84 
_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 
NBA O4   O4   O 0 1 N N N 129.562 55.742 -6.188 0.492  0.056  -7.373 O4   NBA 1  
NBA C4   C4   C 0 1 N N N 130.635 56.677 -6.222 -0.233 0.334  -6.174 C4   NBA 2  
NBA C5   C5   C 0 1 N N N 130.010 58.060 -6.570 0.615  -0.054 -4.962 C5   NBA 3  
NBA C6   C6   C 0 1 N N N 129.152 58.695 -5.464 -0.162 0.243  -3.678 C6   NBA 4  
NBA N7   N7   N 0 1 N N N 128.133 57.732 -5.025 0.652  -0.130 -2.514 N7   NBA 5  
NBA C8   C8   C 0 1 N N N 126.984 57.914 -5.928 -0.147 0.179  -1.322 C8   NBA 6  
NBA C9   C9   C 0 1 N N N 125.840 57.299 -5.079 0.645  -0.187 -0.066 C9   NBA 7  
NBA C10  C10  C 0 1 N N N 124.506 57.217 -5.848 -0.187 0.135  1.175  C10  NBA 8  
NBA N11  N11  N 0 1 N N N 123.537 58.280 -5.504 0.574  -0.216 2.381  N11  NBA 9  
NBA C12  C12  C 0 1 N N N 122.962 58.885 -6.727 -0.277 0.115  3.530  C12  NBA 10 
NBA C13  C13  C 0 1 N N N 121.605 59.599 -6.521 0.458  -0.227 4.827  C13  NBA 11 
NBA C14  C14  C 0 1 N N N 121.432 60.848 -7.422 -0.428 0.118  6.024  C14  NBA 12 
NBA N15  N15  N 0 1 N N N 120.024 61.076 -7.792 0.278  -0.210 7.269  N15  NBA 13 
NBA C16  C16  C 0 1 N N N 119.728 62.314 -8.594 -0.623 0.143  8.373  C16  NBA 14 
NBA O4L  O4L  O 0 1 N Y N 131.658 56.190 -7.219 -1.447 -0.419 -6.167 O4L  NBA 15 
NBA HO4  4HO  H 0 1 N N N 129.943 54.898 -5.976 -0.076 0.314  -8.111 HO4  NBA 16 
NBA HC4  4HC  H 0 1 N N N 131.458 56.379 -6.913 -0.465 1.398  -6.129 HC4  NBA 17 
NBA HC51 1HC5 H 0 0 N N N 129.422 57.986 -7.515 1.541  0.519  -4.967 HC51 NBA 18 
NBA HC52 2HC5 H 0 0 N N N 130.808 58.770 -6.889 0.847  -1.118 -5.007 HC52 NBA 19 
NBA HC61 1HC6 H 0 0 N N N 128.706 59.667 -5.781 -1.088 -0.331 -3.673 HC61 NBA 20 
NBA HC62 2HC6 H 0 0 N N N 129.769 59.073 -4.616 -0.394 1.307  -3.633 HC62 NBA 21 
NBA HN7  7HN  H 0 1 N N N 127.892 57.818 -4.038 1.444  0.494  -2.503 HN7  NBA 22 
NBA HC81 1HC8 H 0 0 N N N 127.105 57.486 -6.950 -1.073 -0.394 -1.347 HC81 NBA 23 
NBA HC82 2HC8 H 0 0 N N N 126.812 58.958 -6.280 -0.380 1.244  -1.307 HC82 NBA 24 
NBA HC91 1HC9 H 0 0 N N N 125.714 57.850 -4.118 1.572  0.386  -0.041 HC91 NBA 25 
NBA HC92 2HC9 H 0 0 N N N 126.132 56.301 -4.677 0.878  -1.252 -0.081 HC92 NBA 26 
NBA H101 1H10 H 0 0 N N N 124.043 56.211 -5.717 -1.113 -0.438 1.150  H101 NBA 27 
NBA H102 2H10 H 0 0 N N N 124.691 57.200 -6.947 -0.420 1.199  1.190  H102 NBA 28 
NBA HN11 1HN1 H 0 0 N N N 123.951 58.985 -4.894 1.365  0.407  2.416  HN11 NBA 29 
NBA H121 1H12 H 0 0 N N N 122.877 58.120 -7.534 -1.202 -0.458 3.475  H121 NBA 30 
NBA H122 2H12 H 0 0 N N N 123.697 59.580 -7.196 -0.509 1.180  3.515  H122 NBA 31 
NBA H131 1H13 H 0 0 N N N 121.452 59.859 -5.448 1.383  0.346  4.882  H131 NBA 32 
NBA H132 2H13 H 0 0 N N N 120.757 58.888 -6.660 0.689  -1.292 4.842  H132 NBA 33 
NBA H141 1H14 H 0 0 N N N 122.082 60.787 -8.326 -1.354 -0.454 5.969  H141 NBA 34 
NBA H142 2H14 H 0 0 N N N 121.876 61.753 -6.946 -0.660 1.183  6.009  H142 NBA 35 
NBA HN51 1HN5 H 0 0 N N N 119.287 60.427 -7.518 1.068  0.413  7.328  HN51 NBA 36 
NBA H161 1H16 H 0 0 N N N 118.663 62.486 -8.874 -0.141 -0.083 9.324  H161 NBA 37 
NBA H162 2H16 H 0 0 N N N 120.362 62.326 -9.511 -0.852 1.208  8.327  H162 NBA 38 
NBA H163 3H16 H 0 0 N N N 120.124 63.209 -8.060 -1.546 -0.430 8.287  H163 NBA 39 
NBA HOL4 4HOL H 0 0 N N N 132.374 56.813 -7.241 -1.197 -1.352 -6.208 HOL4 NBA 40 
# 
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 
NBA O4  C4   SING N N 1  
NBA O4  HO4  SING N N 2  
NBA C4  C5   SING N N 3  
NBA C4  O4L  SING N N 4  
NBA C4  HC4  SING N N 5  
NBA C5  C6   SING N N 6  
NBA C5  HC51 SING N N 7  
NBA C5  HC52 SING N N 8  
NBA C6  N7   SING N N 9  
NBA C6  HC61 SING N N 10 
NBA C6  HC62 SING N N 11 
NBA N7  C8   SING N N 12 
NBA N7  HN7  SING N N 13 
NBA C8  C9   SING N N 14 
NBA C8  HC81 SING N N 15 
NBA C8  HC82 SING N N 16 
NBA C9  C10  SING N N 17 
NBA C9  HC91 SING N N 18 
NBA C9  HC92 SING N N 19 
NBA C10 N11  SING N N 20 
NBA C10 H101 SING N N 21 
NBA C10 H102 SING N N 22 
NBA N11 C12  SING N N 23 
NBA N11 HN11 SING N N 24 
NBA C12 C13  SING N N 25 
NBA C12 H121 SING N N 26 
NBA C12 H122 SING N N 27 
NBA C13 C14  SING N N 28 
NBA C13 H131 SING N N 29 
NBA C13 H132 SING N N 30 
NBA C14 N15  SING N N 31 
NBA C14 H141 SING N N 32 
NBA C14 H142 SING N N 33 
NBA N15 C16  SING N N 34 
NBA N15 HN51 SING N N 35 
NBA C16 H161 SING N N 36 
NBA C16 H162 SING N N 37 
NBA C16 H163 SING N N 38 
NBA O4L HOL4 SING N N 39 
# 
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 
NBA SMILES           ACDLabs              10.04 OC(O)CCNCCCNCCCNC                                                         
NBA InChI            InChI                1.02b InChI=1/C10H25N3O2/c1-11-5-2-6-12-7-3-8-13-9-4-10(14)15/h10-15H,2-9H2,1H3 
NBA InChIKey         InChI                1.02b PTLIEDFKZYQZEI-UHFFFAOYAQ                                                 
NBA SMILES_CANONICAL CACTVS               3.341 CNCCCNCCCNCCC(O)O                                                         
NBA SMILES           CACTVS               3.341 CNCCCNCCCNCCC(O)O                                                         
NBA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CNCCCNCCCNCCC(O)O                                                         
NBA SMILES           "OpenEye OEToolkits" 1.5.0 CNCCCNCCCNCCC(O)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 
NBA "SYSTEMATIC NAME" ACDLabs              10.04 3-[(3-{[3-(methylamino)propyl]amino}propyl)amino]propane-1,1-diol 
NBA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[3-(3-methylaminopropylamino)propylamino]propane-1,1-diol       
# 
