data_N30
# 
_chem_comp.id                                    N30 
_chem_comp.name                                  "(1R,2R,3S,4R,6S)-4,6-DIAMINO-2-[(5-AMINO-5-DEOXY-BETA-D-RIBOFURANOSYL)OXY]-3-HYDROXYCYCLOHEXYL 2-AMINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C17 H34 N4 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-01-12 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        454.473 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N30 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_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 
N30 C11  C11  C 0 1 N N R 20.366 9.324  5.665  0.566  -0.704 1.759  C11  N30 1  
N30 O11  O11  O 0 1 N N N 21.244 8.252  5.297  1.043  -1.701 0.857  O11  N30 2  
N30 C21  C21  C 0 1 N N R 18.946 9.016  5.093  1.575  -0.478 2.890  C21  N30 3  
N30 N21  N21  N 0 1 N N N 18.511 7.628  5.393  2.872  -0.114 2.367  N21  N30 4  
N30 C31  C31  C 0 1 N N R 18.894 9.212  3.566  1.665  -1.709 3.795  C31  N30 5  
N30 O31  O31  O 0 1 N N N 17.596 8.979  3.081  2.446  -1.376 4.944  O31  N30 6  
N30 C41  C41  C 0 1 N N S 19.350 10.618 3.214  0.269  -2.137 4.256  C41  N30 7  
N30 O41  O41  O 0 1 N N N 19.282 10.805 1.837  0.390  -3.393 4.920  O41  N30 8  
N30 C51  C51  C 0 1 N N R 20.804 10.845 3.716  -0.699 -2.252 3.072  C51  N30 9  
N30 O51  O51  O 0 1 N N N 20.864 10.633 5.143  -0.710 -1.044 2.305  O51  N30 10 
N30 C61  C61  C 0 1 N N N 21.310 12.236 3.412  -2.133 -2.506 3.527  C61  N30 11 
N30 O61  O61  O 0 1 N N N 22.690 12.276 3.368  -2.961 -2.588 2.381  O61  N30 12 
N30 C12  C12  C 0 1 N N R 24.607 6.284  7.062  2.701  -2.596 -2.255 C12  N30 13 
N30 N12  N12  N 0 1 N N N 25.832 5.987  7.837  2.268  -2.434 -3.643 N12  N30 14 
N30 C22  C22  C 0 1 N N N 24.881 7.282  5.888  1.726  -3.496 -1.472 C22  N30 15 
N30 C32  C32  C 0 1 N N S 23.533 7.509  5.111  0.371  -2.842 -1.143 C32  N30 16 
N30 N32  N32  N 0 1 N N N 23.714 8.440  3.957  -0.459 -2.722 -2.341 N32  N30 17 
N30 C42  C42  C 0 1 N N R 22.451 8.102  6.058  0.562  -1.471 -0.469 C42  N30 18 
N30 C52  C52  C 0 1 N N R 22.182 7.228  7.299  1.537  -0.543 -1.216 C52  N30 19 
N30 O52  O52  O 0 1 N N N 21.341 8.055  8.178  0.921  -0.032 -2.394 O52  N30 20 
N30 C62  C62  C 0 1 N N S 23.552 6.861  8.023  2.869  -1.227 -1.570 C62  N30 21 
N30 O62  O62  O 0 1 N N N 23.356 5.874  9.047  3.634  -1.427 -0.380 O62  N30 22 
N30 C13  C13  C 0 1 N N S 20.674 7.438  9.290  0.798  1.384  -2.337 C13  N30 23 
N30 C23  C23  C 0 1 N N R 20.154 8.477  10.337 0.043  1.869  -3.566 C23  N30 24 
N30 O23  O23  O 0 1 N N N 21.082 8.831  11.399 0.353  3.239  -3.802 O23  N30 25 
N30 C33  C33  C 0 1 N N S 18.894 7.744  10.766 -1.393 1.736  -3.101 C33  N30 26 
N30 O33  O33  O 0 1 N N N 19.205 6.673  11.722 -2.298 2.523  -3.845 O33  N30 27 
N30 C43  C43  C 0 1 N N R 18.327 7.172  9.472  -1.292 2.198  -1.656 C43  N30 28 
N30 O43  O43  O 0 1 N N N 19.520 6.719  8.838  0.006  1.777  -1.199 O43  N30 29 
N30 C53  C53  C 0 1 N N N 17.579 8.207  8.565  -2.366 1.608  -0.760 C53  N30 30 
N30 N53  N53  N 0 1 N N N 16.482 8.776  9.274  -2.202 2.078  0.578  N53  N30 31 
N30 H11  H11  H 0 1 N N N 20.325 9.402  6.761  0.435  0.217  1.181  H11  N30 32 
N30 H21  H21  H 0 1 N N N 18.267 9.727  5.586  1.223  0.362  3.503  H21  N30 33 
N30 H211 1H21 H 0 0 N N N 18.413 7.117  4.539  2.922  0.204  1.425  H211 N30 34 
N30 H212 2H21 H 0 0 N N N 19.194 7.182  5.972  3.676  -0.384 2.888  H212 N30 35 
N30 H31  H31  H 0 1 N N N 19.571 8.487  3.091  2.172  -2.542 3.293  H31  N30 36 
N30 HO31 HO31 H 0 0 N N N 16.990 8.926  3.810  3.128  -0.758 4.641  HO31 N30 37 
N30 H41  H41  H 0 1 N N N 18.688 11.346 3.705  -0.110 -1.416 4.991  H41  N30 38 
N30 HO41 HO41 H 0 0 N N N 19.267 11.735 1.644  0.669  -3.199 5.828  HO41 N30 39 
N30 H51  H51  H 0 1 N N N 21.444 10.126 3.184  -0.415 -3.092 2.426  H51  N30 40 
N30 H611 1H61 H 0 0 N N N 20.961 12.920 4.200  -2.473 -1.686 4.159  H611 N30 41 
N30 H612 2H61 H 0 0 N N N 20.924 12.536 2.427  -2.187 -3.444 4.079  H612 N30 42 
N30 HO61 HO61 H 0 0 N N N 22.978 12.285 2.463  -2.379 -2.527 1.604  HO61 N30 43 
N30 H12  H12  H 0 1 N N N 24.242 5.352  6.605  3.673  -3.105 -2.275 H12  N30 44 
N30 H121 1H12 H 0 0 N N N 26.612 5.920  7.215  2.324  -1.526 -4.044 H121 N30 45 
N30 H122 2H12 H 0 0 N N N 25.994 6.720  8.498  1.752  -3.177 -4.057 H122 N30 46 
N30 H221 1H22 H 0 0 N N N 25.638 6.863  5.209  1.565  -4.435 -2.019 H221 N30 47 
N30 H222 2H22 H 0 0 N N N 25.257 8.238  6.282  2.207  -3.789 -0.529 H222 N30 48 
N30 H32  H32  H 0 1 N N N 23.210 6.527  4.734  -0.155 -3.509 -0.449 H32  N30 49 
N30 H321 1H32 H 0 0 N N N 23.754 9.382  4.291  -0.747 -1.811 -2.616 H321 N30 50 
N30 H322 2H32 H 0 0 N N N 24.565 8.219  3.481  -0.866 -3.552 -2.708 H322 N30 51 
N30 H42  H42  H 0 1 N N N 22.817 9.066  6.440  -0.411 -0.976 -0.367 H42  N30 52 
N30 H52  H52  H 0 1 N N N 21.693 6.278  7.038  1.755  0.315  -0.569 H52  N30 53 
N30 H62  H62  H 0 1 N N N 23.909 7.814  8.442  3.461  -0.567 -2.216 H62  N30 54 
N30 HO62 HO62 H 0 0 N N N 23.313 5.011  8.652  3.256  -2.202 0.059  HO62 N30 55 
N30 H13  H13  H 0 1 N N N 21.422 6.780  9.757  1.796  1.823  -2.240 H13  N30 56 
N30 H23  H23  H 0 1 N N N 19.995 9.494  9.950  0.251  1.303  -4.479 H23  N30 57 
N30 HO23 HO23 H 0 0 N N N 21.959 8.908  11.041 0.350  3.677  -2.937 HO23 N30 58 
N30 H33  H33  H 0 1 N N N 18.181 8.407  11.278 -1.710 0.688  -3.154 H33  N30 59 
N30 HO33 HO33 H 0 0 N N N 19.272 5.845  11.260 -2.925 1.914  -4.276 HO33 N30 60 
N30 H43  H43  H 0 1 N N N 17.553 6.412  9.657  -1.339 3.290  -1.582 H43  N30 61 
N30 H531 1H53 H 0 0 N N N 17.204 7.697  7.665  -2.282 0.526  -0.767 H531 N30 62 
N30 H532 2H53 H 0 0 N N N 18.278 9.007  8.279  -3.343 1.910  -1.121 H532 N30 63 
N30 HN1  HN1  H 0 1 N N N 16.737 8.909  10.232 -1.930 1.430  1.308  HN1  N30 64 
N30 HN2  HN2  H 0 1 N N N 16.243 9.658  8.867  -2.549 2.994  0.835  HN2  N30 65 
# 
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 
N30 C11 C21  SING N N 1  
N30 C11 O51  SING N N 2  
N30 C11 O11  SING N N 3  
N30 C11 H11  SING N N 4  
N30 O11 C42  SING N N 5  
N30 C21 C31  SING N N 6  
N30 C21 N21  SING N N 7  
N30 C21 H21  SING N N 8  
N30 N21 H211 SING N N 9  
N30 N21 H212 SING N N 10 
N30 C31 O31  SING N N 11 
N30 C31 C41  SING N N 12 
N30 C31 H31  SING N N 13 
N30 O31 HO31 SING N N 14 
N30 C41 O41  SING N N 15 
N30 C41 C51  SING N N 16 
N30 C41 H41  SING N N 17 
N30 O41 HO41 SING N N 18 
N30 C51 C61  SING N N 19 
N30 C51 O51  SING N N 20 
N30 C51 H51  SING N N 21 
N30 C61 O61  SING N N 22 
N30 C61 H611 SING N N 23 
N30 C61 H612 SING N N 24 
N30 O61 HO61 SING N N 25 
N30 C12 C22  SING N N 26 
N30 C12 N12  SING N N 27 
N30 C12 C62  SING N N 28 
N30 C12 H12  SING N N 29 
N30 N12 H121 SING N N 30 
N30 N12 H122 SING N N 31 
N30 C22 C32  SING N N 32 
N30 C22 H221 SING N N 33 
N30 C22 H222 SING N N 34 
N30 C32 N32  SING N N 35 
N30 C32 C42  SING N N 36 
N30 C32 H32  SING N N 37 
N30 N32 H321 SING N N 38 
N30 N32 H322 SING N N 39 
N30 C42 C52  SING N N 40 
N30 C42 H42  SING N N 41 
N30 C52 C62  SING N N 42 
N30 C52 O52  SING N N 43 
N30 C52 H52  SING N N 44 
N30 O52 C13  SING N N 45 
N30 C62 O62  SING N N 46 
N30 C62 H62  SING N N 47 
N30 O62 HO62 SING N N 48 
N30 C13 O43  SING N N 49 
N30 C13 C23  SING N N 50 
N30 C13 H13  SING N N 51 
N30 C23 C33  SING N N 52 
N30 C23 O23  SING N N 53 
N30 C23 H23  SING N N 54 
N30 O23 HO23 SING N N 55 
N30 C33 C43  SING N N 56 
N30 C33 O33  SING N N 57 
N30 C33 H33  SING N N 58 
N30 O33 HO33 SING N N 59 
N30 C43 C53  SING N N 60 
N30 C43 O43  SING N N 61 
N30 C43 H43  SING N N 62 
N30 C53 N53  SING N N 63 
N30 C53 H531 SING N N 64 
N30 C53 H532 SING N N 65 
N30 N53 HN1  SING N N 66 
N30 N53 HN2  SING N N 67 
# 
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 
N30 SMILES           ACDLabs              10.04 O(C2C(OC1OC(CO)C(O)C(O)C1N)C(N)CC(N)C2O)C3OC(C(O)C3O)CN                                                                                                                                            
N30 InChI            InChI                1.02b InChI=1/C17H34N4O10/c18-2-6-10(24)13(27)17(28-6)31-15-9(23)4(19)1-5(20)14(15)30-16-8(21)12(26)11(25)7(3-22)29-16/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 
N30 InChIKey         InChI                1.02b FNBQIDOUCINBIA-VVPCINPTBQ                                                                                                                                                                          
N30 SMILES_CANONICAL CACTVS               3.341 NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)[C@@H]1O                                                                                 
N30 SMILES           CACTVS               3.341 NC[CH]1O[CH](O[CH]2[CH](O)[CH](N)C[CH](N)[CH]2O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3N)[CH](O)[CH]1O                                                                                                    
N30 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CN)O)O)O)N                                                                         
N30 SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)CN)O)O)O)N                                                                                                                                        
# 
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 
N30 "SYSTEMATIC NAME" ACDLabs              10.04 "(1R,2R,3S,4R,6S)-4,6-diamino-2-[(5-amino-5-deoxy-beta-D-ribofuranosyl)oxy]-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside"                                         
N30 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3S,4R,5R,6S)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxy-oxolan-2-yl]oxy-3-hydroxy-cyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol 
# 
