data_F2G
# 
_chem_comp.id                                    F2G 
_chem_comp.name                                  3-(2-{2-[(CYCLOHEXYLMETHOXY-HYDRO-METHYL)-AMINO]-1-HYDROXY-3-METHYL-BUTYLAMINO}-1-HYDROXY-PROPYLAMINO)-PENTANE-1,1,4-TRIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H45 N3 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-01-20 
_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                        451.598 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F2G 
_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        ? 
_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 
F2G O22  O22  O 0 1 N N N 31.498 66.203 10.918 3.242  2.792  -0.391 O22  F2G 1  
F2G C21  C21  C 0 1 N N S 31.774 66.654 9.815  3.235  1.566  -1.125 C21  F2G 2  
F2G O23  O23  O 0 1 N N N 32.131 68.060 9.676  4.535  0.975  -1.079 O23  F2G 3  
F2G C24  C24  C 0 1 N N N 32.529 68.832 10.811 4.770  0.599  0.279  C24  F2G 4  
F2G C25  C25  C 0 1 N N N 33.813 69.610 10.529 6.160  -0.029 0.401  C25  F2G 5  
F2G C26  C26  C 0 1 N N N 34.340 70.181 11.849 6.462  -0.318 1.873  C26  F2G 6  
F2G C27  C27  C 0 1 N N N 35.680 70.900 11.678 7.852  -0.946 1.994  C27  F2G 7  
F2G C28  C28  C 0 1 N N N 36.723 70.007 11.003 7.892  -2.253 1.200  C28  F2G 8  
F2G C29  C29  C 0 1 N N N 36.206 69.425 9.688  7.590  -1.965 -0.272 C29  F2G 9  
F2G C30  C30  C 0 1 N N N 34.864 68.714 9.866  6.200  -1.336 -0.394 C30  F2G 10 
F2G N1   N1   N 0 1 N N N 31.770 65.924 8.703  2.257  0.645  -0.529 N1   F2G 11 
F2G C2   C2   C 0 1 N N S 31.145 64.617 8.586  0.928  1.118  -0.939 C2   F2G 12 
F2G C3   C3   C 0 1 N N N 29.851 64.771 7.772  0.357  0.177  -2.002 C3   F2G 13 
F2G C5   C5   C 0 1 N N N 28.724 65.332 8.639  1.210  0.261  -3.269 C5   F2G 14 
F2G C4   C4   C 0 1 N N N 29.370 63.496 7.085  0.370  -1.258 -1.472 C4   F2G 15 
F2G C6   C6   C 0 1 N N R 32.133 63.638 8.000  -0.002 1.139  0.276  C6   F2G 16 
F2G O7   O7   O 0 1 N N N 32.996 64.031 7.228  0.531  2.018  1.269  O7   F2G 17 
F2G N8   N8   N 0 1 N N N 32.025 62.361 8.378  -1.331 1.612  -0.133 N8   F2G 18 
F2G C9   C9   C 0 1 N N S 32.828 61.292 7.800  -2.310 0.874  0.677  C9   F2G 19 
F2G C10  C10  C 0 1 N N N 32.727 60.038 8.663  -2.500 1.584  2.019  C10  F2G 20 
F2G C11  C11  C 0 1 N N S 32.429 60.967 6.387  -3.647 0.819  -0.065 C11  F2G 21 
F2G O12  O12  O 0 1 N N N 31.257 61.015 6.048  -4.103 2.148  -0.324 O12  F2G 22 
F2G N13  N13  N 0 1 N N N 33.419 60.622 5.557  -4.636 0.114  0.762  N13  F2G 23 
F2G C14  C14  C 0 1 N N S 33.192 60.164 4.192  -5.523 -0.605 -0.162 C14  F2G 24 
F2G C19  C19  C 0 1 N N S 32.993 58.640 4.085  -6.981 -0.298 0.187  C19  F2G 25 
F2G C31  C31  C 0 1 N N N 33.301 57.860 5.363  -7.212 1.213  0.128  C31  F2G 26 
F2G O20  O20  O 0 1 N N N 33.767 58.091 3.026  -7.265 -0.772 1.504  O20  F2G 27 
F2G C15  C15  C 0 1 N N N 34.306 60.687 3.282  -5.275 -2.110 -0.039 C15  F2G 28 
F2G C16  C16  C 0 1 N N N 33.815 61.844 2.436  -3.867 -2.438 -0.540 C16  F2G 29 
F2G O17  O17  O 0 1 N N N 34.660 62.653 1.996  -2.902 -1.849 0.334  O17  F2G 30 
F2G O18  O18  O 0 1 N N N 32.590 61.959 2.199  -3.687 -3.855 -0.563 O18  F2G 31 
F2G H22  H22  H 0 1 N N N 31.426 65.257 10.865 3.474  2.570  0.522  H22  F2G 32 
F2G H21  H21  H 0 1 N N N 31.465 65.759 10.375 2.962  1.765  -2.161 H21  F2G 33 
F2G H241 1H24 H 0 0 N N N 32.714 68.147 11.651 4.714  1.482  0.916  H241 F2G 34 
F2G H242 2H24 H 0 0 N N N 31.727 69.545 11.056 4.016  -0.123 0.592  H242 F2G 35 
F2G H25  H25  H 0 1 N N N 33.597 70.432 9.830  6.906  0.660  0.005  H25  F2G 36 
F2G H261 1H26 H 0 0 N N N 34.493 69.341 12.543 6.434  0.613  2.439  H261 F2G 37 
F2G H262 2H26 H 0 0 N N N 33.604 70.901 12.237 5.716  -1.007 2.268  H262 F2G 38 
F2G H271 1H27 H 0 0 N N N 36.054 71.170 12.677 8.598  -0.257 1.599  H271 F2G 39 
F2G H272 2H27 H 0 0 N N N 35.524 71.793 11.055 8.067  -1.152 3.043  H272 F2G 40 
F2G H281 1H28 H 0 0 N N N 36.951 69.172 11.682 8.882  -2.701 1.286  H281 F2G 41 
F2G H282 2H28 H 0 0 N N N 37.620 70.608 10.794 7.145  -2.942 1.596  H282 F2G 42 
F2G H291 1H29 H 0 0 N N N 36.939 68.687 9.330  8.336  -1.276 -0.668 H291 F2G 43 
F2G H292 2H29 H 0 0 N N N 36.076 70.246 8.967  7.618  -2.896 -0.838 H292 F2G 44 
F2G H301 1H30 H 0 0 N N N 34.492 68.440 8.868  5.454  -2.025 0.002  H301 F2G 45 
F2G H302 2H30 H 0 0 N N N 35.019 67.829 10.501 5.985  -1.130 -1.442 H302 F2G 46 
F2G HN1  HN1  H 0 1 N N N 31.303 66.492 8.025  2.314  0.769  0.470  HN1  F2G 47 
F2G H2   H2   H 0 1 N N N 30.861 64.206 9.566  1.011  2.124  -1.351 H2   F2G 48 
F2G H3   H3   H 0 1 N N N 30.112 65.477 6.969  -0.667 0.470  -2.233 H3   F2G 49 
F2G H51  1H5  H 0 1 N N N 27.876 64.631 8.637  1.189  1.281  -3.654 H51  F2G 50 
F2G H52  2H5  H 0 1 N N N 28.399 66.302 8.235  2.238  -0.017 -3.034 H52  F2G 51 
F2G H53  3H5  H 0 1 N N N 29.086 65.467 9.669  0.813  -0.420 -4.021 H53  F2G 52 
F2G H41  1H4  H 0 1 N N N 28.402 63.193 7.511  1.394  -1.551 -1.241 H41  F2G 53 
F2G H42  2H4  H 0 1 N N N 30.107 62.695 7.242  -0.238 -1.318 -0.570 H42  F2G 54 
F2G H43  3H4  H 0 1 N N N 29.254 63.681 6.007  -0.037 -1.929 -2.229 H43  F2G 55 
F2G H6   H6   H 0 1 N N N 32.765 63.334 7.152  -0.085 0.134  0.688  H6   F2G 56 
F2G HO7  HO7  H 0 1 N N N 32.623 64.133 6.360  0.588  2.895  0.864  HO7  F2G 57 
F2G HN8  HN8  H 0 1 N N N 32.246 62.357 9.353  -1.394 2.580  0.147  HN8  F2G 58 
F2G H9   H9   H 0 1 N N N 33.868 61.650 7.773  -1.948 -0.139 0.849  H9   F2G 59 
F2G H101 1H10 H 0 0 N N N 31.806 60.080 9.264  -2.862 2.597  1.846  H101 F2G 60 
F2G H102 2H10 H 0 0 N N N 33.599 59.982 9.331  -3.226 1.036  2.620  H102 F2G 61 
F2G H103 3H10 H 0 0 N N N 32.703 59.148 8.017  -1.547 1.623  2.547  H103 F2G 62 
F2G H11  H11  H 0 1 N N N 31.612 61.013 5.651  -3.518 0.288  -1.008 H11  F2G 63 
F2G H12  H12  H 0 1 N N N 30.704 61.027 6.820  -4.205 2.581  0.534  H12  F2G 64 
F2G H13  H13  H 0 1 N N N 33.982 61.443 5.467  -4.131 -0.587 1.284  H13  F2G 65 
F2G H14  H14  H 0 1 N N N 32.237 60.586 3.847  -5.319 -0.286 -1.184 H14  F2G 66 
F2G H19  H19  H 0 1 N N N 31.917 58.526 3.887  -7.638 -0.794 -0.528 H19  F2G 67 
F2G H311 1H31 H 0 0 N N N 32.495 58.021 6.094  -6.909 1.589  -0.849 H311 F2G 68 
F2G H312 2H31 H 0 0 N N N 34.255 58.210 5.785  -8.269 1.425  0.287  H312 F2G 69 
F2G H313 3H31 H 0 0 N N N 33.375 56.788 5.130  -6.622 1.701  0.904  H313 F2G 70 
F2G H20  H20  H 0 1 N N N 33.217 57.969 2.261  -6.664 -0.310 2.104  H20  F2G 71 
F2G H151 1H15 H 0 0 N N N 34.626 59.874 2.614  -5.369 -2.410 1.004  H151 F2G 72 
F2G H152 2H15 H 0 0 N N N 35.146 61.030 3.905  -6.009 -2.649 -0.639 H152 F2G 73 
F2G H16  H16  H 0 1 N N N 33.155 62.565 1.932  -3.737 -2.039 -1.546 H16  F2G 74 
F2G H17  H17  H 0 1 N N N 34.461 62.858 1.090  -3.087 -2.185 1.222  H17  F2G 75 
F2G H18  H18  H 0 1 N N N 32.110 61.988 3.018  -2.790 -4.018 -0.883 H18  F2G 76 
# 
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 
F2G O22 C21  SING N N 1  
F2G O22 H22  SING N N 2  
F2G C21 O23  SING N N 3  
F2G C21 N1   SING N N 4  
F2G C21 H21  SING N N 5  
F2G O23 C24  SING N N 6  
F2G C24 C25  SING N N 7  
F2G C24 H241 SING N N 8  
F2G C24 H242 SING N N 9  
F2G C25 C26  SING N N 10 
F2G C25 C30  SING N N 11 
F2G C25 H25  SING N N 12 
F2G C26 C27  SING N N 13 
F2G C26 H261 SING N N 14 
F2G C26 H262 SING N N 15 
F2G C27 C28  SING N N 16 
F2G C27 H271 SING N N 17 
F2G C27 H272 SING N N 18 
F2G C28 C29  SING N N 19 
F2G C28 H281 SING N N 20 
F2G C28 H282 SING N N 21 
F2G C29 C30  SING N N 22 
F2G C29 H291 SING N N 23 
F2G C29 H292 SING N N 24 
F2G C30 H301 SING N N 25 
F2G C30 H302 SING N N 26 
F2G N1  C2   SING N N 27 
F2G N1  HN1  SING N N 28 
F2G C2  C3   SING N N 29 
F2G C2  C6   SING N N 30 
F2G C2  H2   SING N N 31 
F2G C3  C5   SING N N 32 
F2G C3  C4   SING N N 33 
F2G C3  H3   SING N N 34 
F2G C5  H51  SING N N 35 
F2G C5  H52  SING N N 36 
F2G C5  H53  SING N N 37 
F2G C4  H41  SING N N 38 
F2G C4  H42  SING N N 39 
F2G C4  H43  SING N N 40 
F2G C6  O7   SING N N 41 
F2G C6  N8   SING N N 42 
F2G C6  H6   SING N N 43 
F2G O7  HO7  SING N N 44 
F2G N8  C9   SING N N 45 
F2G N8  HN8  SING N N 46 
F2G C9  C10  SING N N 47 
F2G C9  C11  SING N N 48 
F2G C9  H9   SING N N 49 
F2G C10 H101 SING N N 50 
F2G C10 H102 SING N N 51 
F2G C10 H103 SING N N 52 
F2G C11 O12  SING N N 53 
F2G C11 N13  SING N N 54 
F2G C11 H11  SING N N 55 
F2G O12 H12  SING N N 56 
F2G N13 C14  SING N N 57 
F2G N13 H13  SING N N 58 
F2G C14 C19  SING N N 59 
F2G C14 C15  SING N N 60 
F2G C14 H14  SING N N 61 
F2G C19 C31  SING N N 62 
F2G C19 O20  SING N N 63 
F2G C19 H19  SING N N 64 
F2G C31 H311 SING N N 65 
F2G C31 H312 SING N N 66 
F2G C31 H313 SING N N 67 
F2G O20 H20  SING N N 68 
F2G C15 C16  SING N N 69 
F2G C15 H151 SING N N 70 
F2G C15 H152 SING N N 71 
F2G C16 O17  SING N N 72 
F2G C16 O18  SING N N 73 
F2G C16 H16  SING N N 74 
F2G O17 H17  SING N N 75 
F2G O18 H18  SING N N 76 
# 
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 
F2G SMILES           ACDLabs              10.04 O(C(O)NC(C(C)C)C(O)NC(C)C(O)NC(CC(O)O)C(O)C)CC1CCCCC1                                                                                                              
F2G InChI            InChI                1.02b InChI=1/C21H45N3O7/c1-12(2)18(24-21(30)31-11-15-8-6-5-7-9-15)20(29)22-13(3)19(28)23-16(14(4)25)10-17(26)27/h12-30H,5-11H2,1-4H3/t13-,14-,16-,18-,19-,20+,21?/m0/s1 
F2G InChIKey         InChI                1.02b BUMYZNBKAXTDQY-XJSQVEEBBT                                                                                                                                          
F2G SMILES_CANONICAL CACTVS               3.341 CC(C)[C@H](N[C@@H](O)OCC1CCCCC1)[C@@H](O)N[C@@H](C)[C@H](O)N[C@@H](CC(O)O)[C@H](C)O                                                                                
F2G SMILES           CACTVS               3.341 CC(C)[CH](N[CH](O)OCC1CCCCC1)[CH](O)N[CH](C)[CH](O)N[CH](CC(O)O)[CH](C)O                                                                                           
F2G SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@@H](C(N[C@@H](C)C(N[C@@H](CC(O)O)[C@H](C)O)O)O)NC(O)OCC1CCCCC1                                                                                             
F2G SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C(C(NC(C)C(NC(CC(O)O)C(C)O)O)O)NC(O)OCC1CCCCC1                                                                                                                
# 
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 
F2G "SYSTEMATIC NAME" ACDLabs              10.04 "(3S,5S,6R,8S,9S,11S)-1-cyclohexyl-11-[(1S)-1-hydroxyethyl]-8-methyl-5-(1-methylethyl)-2-oxa-4,7,10-triazatridecane-3,6,9,13,13-pentol (non-preferred name)" 
F2G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3S,4S)-3-[[(2S)-2-[[(2S)-2-[(cyclohexylmethoxy-hydroxy-methyl)amino]-1-hydroxy-3-methyl-butyl]amino]-1-hydroxy-propyl]amino]pentane-1,1,4-triol             
# 
