data_CNY
# 
_chem_comp.id                                    CNY 
_chem_comp.name                                  "13,15-DIAMINO-2-(AMINOMETHYL)-3,4,9,12-TETRAHYDROXYHEXADECAHYDRO-2H-7,10-EPOXYPYRANO[2,3-B][1,10,4]BENZODIOXAZACYCLODODECIN-8-YL 2,6-DIAMINO-2,6-DIDEOXYHEXOPYRANOSIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H44 N6 O12" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "CYCLIC NEOMYCIN" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-06-24 
_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                        596.628 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CNY 
_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        1ZZ5 
_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 
CNY C11  C11  C 0 1 N N R 26.002 29.368 16.926 1.826  -0.993 -0.079 C11  CNY 1  
CNY O11  O11  O 0 1 N N N 26.715 30.140 15.896 2.729  -0.266 0.731  O11  CNY 2  
CNY C21  C21  C 0 1 N N R 26.718 27.976 17.242 1.127  -2.078 0.751  C21  CNY 3  
CNY N21  N21  N 0 1 N N N 28.166 28.102 17.583 0.584  -1.539 1.985  N21  CNY 4  
CNY C31  C31  C 0 1 N N R 26.556 26.991 16.022 2.163  -3.158 1.122  C31  CNY 5  
CNY O31  O31  O 0 1 N N N 27.169 25.729 16.307 1.514  -4.222 1.821  O31  CNY 6  
CNY C41  C41  C 0 1 N N S 25.062 26.790 15.688 2.787  -3.696 -0.170 C41  CNY 7  
CNY O41  O41  O 0 1 N N N 24.932 25.883 14.576 3.790  -4.663 0.145  O41  CNY 8  
CNY C51  C51  C 0 1 N N R 24.382 28.163 15.384 3.424  -2.509 -0.901 C51  CNY 9  
CNY O51  O51  O 0 1 N N N 24.578 29.079 16.539 2.431  -1.554 -1.229 O51  CNY 10 
CNY C61  C61  C 0 1 N N N 22.867 27.942 15.094 4.097  -3.008 -2.183 C61  CNY 11 
CNY N61  N61  N 0 1 N N N 22.117 29.177 14.794 4.810  -1.897 -2.826 N61  CNY 12 
CNY C12  C12  C 0 1 N N R 27.741 34.301 15.035 4.629  3.462  0.150  C12  CNY 13 
CNY N12  N12  N 0 1 N N N 27.653 35.767 14.955 5.317  4.582  -0.508 N12  CNY 14 
CNY C22  C22  C 0 1 N N N 26.554 33.635 14.273 5.454  2.182  -0.016 C22  CNY 15 
CNY C32  C32  C 0 1 N N S 26.640 32.078 14.365 4.709  1.043  0.676  C32  CNY 16 
CNY N32  N32  N 0 1 N N N 25.505 31.514 13.615 5.517  -0.178 0.597  N32  CNY 17 
CNY C42  C42  C 0 1 N N R 26.633 31.622 15.870 3.344  0.807  0.021  C42  CNY 18 
CNY C52  C52  C 0 1 N N R 27.868 32.309 16.598 2.518  2.087  0.159  C52  CNY 19 
CNY O52  O52  O 0 1 N N N 27.930 31.989 18.026 1.269  1.951  -0.522 O52  CNY 20 
CNY C62  C62  C 0 1 N N S 27.772 33.852 16.508 3.264  3.246  -0.500 C62  CNY 21 
CNY O62  O62  O 0 1 N N N 28.888 34.461 17.162 2.487  4.437  -0.370 O62  CNY 22 
CNY C13  C13  C 0 1 N N S 29.254 31.663 18.548 0.206  1.952  0.451  C13  CNY 23 
CNY C23  C23  C 0 1 N N R 29.157 31.440 20.058 -1.115 1.720  -0.313 C23  CNY 24 
CNY O23  O23  O 0 1 N N N 29.663 32.568 20.781 -1.880 2.927  -0.360 O23  CNY 25 
CNY C33  C33  C 0 1 N N S 29.958 30.159 20.280 -1.857 0.647  0.507  C33  CNY 26 
CNY O33  O33  O 0 1 N N N 31.352 30.472 20.547 -3.107 1.156  0.980  O33  CNY 27 
CNY C43  C43  C 0 1 N N R 29.787 29.403 18.979 -0.912 0.358  1.688  C43  CNY 28 
CNY O43  O43  O 0 1 N N N 29.665 30.423 17.976 0.379  0.821  1.296  O43  CNY 29 
CNY C53  C53  C 0 1 N N N 28.513 28.512 18.956 -0.816 -1.173 1.892  C53  CNY 30 
CNY C14  C14  C 0 1 N N R 32.106 29.603 21.456 -4.094 0.790  0.012  C14  CNY 31 
CNY C24  C24  C 0 1 N N R 33.565 30.137 21.643 -5.403 1.519  0.323  C24  CNY 32 
CNY N24  N24  N 0 1 N N N 34.290 30.262 20.352 -5.886 1.117  1.651  N24  CNY 33 
CNY C34  C34  C 0 1 N N R 34.349 29.176 22.599 -6.446 1.147  -0.738 C34  CNY 34 
CNY O34  O34  O 0 1 N N N 33.739 29.166 23.892 -6.042 1.663  -2.008 O34  CNY 35 
CNY C44  C44  C 0 1 N N S 34.379 27.718 22.032 -6.549 -0.381 -0.807 C44  CNY 36 
CNY O44  O44  O 0 1 N N N 35.150 27.705 20.816 -7.087 -0.880 0.420  O44  CNY 37 
CNY C54  C54  C 0 1 N N S 32.891 27.222 21.783 -5.153 -0.966 -1.034 C54  CNY 38 
CNY O54  O54  O 0 1 N N N 32.144 28.192 20.958 -4.303 -0.620 0.058  O54  CNY 39 
CNY C64  C64  C 0 1 N N N 32.810 25.790 21.147 -5.251 -2.489 -1.140 C64  CNY 40 
CNY N64  N64  N 0 1 N N N 31.464 25.366 20.674 -3.912 -3.051 -1.360 N64  CNY 41 
CNY H11  H11  H 0 1 N N N 26.018 30.013 17.835 1.037  -0.310 -0.447 H11  CNY 42 
CNY H21  H21  H 0 1 N N N 26.207 27.572 18.147 0.343  -2.536 0.146  H21  CNY 43 
CNY H1   H1   H 0 1 N N N 28.613 28.734 16.919 1.153  -0.916 2.460  H1   CNY 44 
CNY H31  H31  H 0 1 N N N 27.065 27.442 15.138 2.936  -2.722 1.752  H31  CNY 45 
CNY H2   H2   H 0 1 N N N 27.071 25.135 15.571 2.195  -4.874 2.034  H2   CNY 46 
CNY H41  H41  H 0 1 N N N 24.543 26.344 16.568 2.018  -4.147 -0.794 H41  CNY 47 
CNY H3   H3   H 0 1 N N N 24.012 25.759 14.370 4.154  -4.973 -0.696 H3   CNY 48 
CNY H51  H51  H 0 1 N N N 24.846 28.627 14.483 4.175  -2.056 -0.256 H51  CNY 49 
CNY H611 1H61 H 0 0 N N N 22.732 27.197 14.275 4.804  -3.800 -1.938 H611 CNY 50 
CNY H612 2H61 H 0 0 N N N 22.386 27.390 15.935 3.339  -3.396 -2.864 H612 CNY 51 
CNY H11A 1H1  H 0 0 N N N 21.125 29.032 14.604 5.565  -1.639 -2.207 H11A CNY 52 
CNY H12A 2H1  H 0 0 N N N 22.556 29.681 14.024 5.236  -2.270 -3.662 H12A CNY 53 
CNY H12  H12  H 0 1 N N N 28.687 33.972 14.546 4.501  3.683  1.210  H12  CNY 54 
CNY H121 1H12 H 0 0 N N N 28.429 36.202 15.453 6.215  4.674  -0.057 H121 CNY 55 
CNY H122 2H12 H 0 0 N N N 26.751 36.110 15.285 5.497  4.293  -1.458 H122 CNY 56 
CNY H221 1H22 H 0 0 N N N 25.568 34.015 14.630 6.434  2.314  0.444  H221 CNY 57 
CNY H222 2H22 H 0 0 N N N 26.495 33.983 13.215 5.573  1.954  -1.075 H222 CNY 58 
CNY H32  H32  H 0 1 N N N 27.592 31.706 13.919 4.556  1.304  1.724  H32  CNY 59 
CNY H321 1H32 H 0 0 N N N 25.561 30.497 13.675 6.400  0.030  1.039  H321 CNY 60 
CNY H322 2H32 H 0 0 N N N 25.461 31.850 12.653 5.059  -0.867 1.174  H322 CNY 61 
CNY H42  H42  H 0 1 N N N 25.704 31.928 16.404 3.473  0.558  -1.023 H42  CNY 62 
CNY H52  H52  H 0 1 N N N 28.772 31.916 16.077 2.345  2.310  1.206  H52  CNY 63 
CNY H62  H62  H 0 1 N N N 26.830 34.171 17.012 3.403  3.022  -1.558 H62  CNY 64 
CNY H4   H4   H 0 1 N N N 28.907 34.184 18.070 2.976  5.140  -0.820 H4   CNY 65 
CNY H13  H13  H 0 1 N N N 29.964 32.488 18.309 0.190  2.895  0.979  H13  CNY 66 
CNY H23  H23  H 0 1 N N N 28.111 31.335 20.432 -0.915 1.358  -1.320 H23  CNY 67 
CNY H5   H5   H 0 1 N N N 29.602 32.429 21.718 -1.370 3.561  -0.883 H5   CNY 68 
CNY H33  H33  H 0 1 N N N 29.613 29.564 21.158 -2.014 -0.249 -0.092 H33  CNY 69 
CNY H43  H43  H 0 1 N N N 30.647 28.711 18.820 -1.264 0.828  2.601  H43  CNY 70 
CNY H531 1H53 H 0 0 N N N 27.655 29.013 19.461 -1.344 -1.445 2.808  H531 CNY 71 
CNY H532 2H53 H 0 0 N N N 28.619 27.630 19.630 -1.287 -1.678 1.046  H532 CNY 72 
CNY H14  H14  H 0 1 N N N 31.582 29.613 22.440 -3.749 1.073  -0.982 H14  CNY 73 
CNY H24  H24  H 0 1 N N N 33.499 31.158 22.086 -5.234 2.595  0.307  H24  CNY 74 
CNY H241 1H24 H 0 0 N N N 35.241 30.610 20.473 -5.167 1.375  2.311  H241 CNY 75 
CNY H242 2H24 H 0 0 N N N 33.768 30.838 19.691 -6.688 1.695  1.855  H242 CNY 76 
CNY H34  H34  H 0 1 N N N 35.396 29.550 22.678 -7.413 1.567  -0.463 H34  CNY 77 
CNY H6   H6   H 0 1 N N N 34.214 28.583 24.472 -6.725 1.406  -2.643 H6   CNY 78 
CNY H44  H44  H 0 1 N N N 34.858 27.022 22.759 -7.201 -0.665 -1.633 H44  CNY 79 
CNY H7   H7   H 0 1 N N N 35.168 26.819 20.471 -7.962 -0.481 0.523  H7   CNY 80 
CNY H54  H54  H 0 1 N N N 32.417 27.151 22.790 -4.738 -0.564 -1.958 H54  CNY 81 
CNY H641 1H64 H 0 0 N N N 33.549 25.700 20.317 -5.899 -2.754 -1.975 H641 CNY 82 
CNY H642 2H64 H 0 0 N N N 33.217 25.034 21.859 -5.666 -2.892 -0.216 H642 CNY 83 
CNY H21A 1H2  H 0 0 N N N 31.411 24.435 20.260 -3.380 -2.872 -0.522 H21A CNY 84 
CNY H22  2H2  H 0 1 N N N 31.091 26.056 20.022 -4.025 -4.052 -1.424 H22  CNY 85 
# 
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 
CNY C11 O11  SING N N 1  
CNY C11 C21  SING N N 2  
CNY C11 O51  SING N N 3  
CNY C11 H11  SING N N 4  
CNY O11 C42  SING N N 5  
CNY C21 N21  SING N N 6  
CNY C21 C31  SING N N 7  
CNY C21 H21  SING N N 8  
CNY N21 C53  SING N N 9  
CNY N21 H1   SING N N 10 
CNY C31 O31  SING N N 11 
CNY C31 C41  SING N N 12 
CNY C31 H31  SING N N 13 
CNY O31 H2   SING N N 14 
CNY C41 O41  SING N N 15 
CNY C41 C51  SING N N 16 
CNY C41 H41  SING N N 17 
CNY O41 H3   SING N N 18 
CNY C51 O51  SING N N 19 
CNY C51 C61  SING N N 20 
CNY C51 H51  SING N N 21 
CNY C61 N61  SING N N 22 
CNY C61 H611 SING N N 23 
CNY C61 H612 SING N N 24 
CNY N61 H11A SING N N 25 
CNY N61 H12A SING N N 26 
CNY C12 N12  SING N N 27 
CNY C12 C22  SING N N 28 
CNY C12 C62  SING N N 29 
CNY C12 H12  SING N N 30 
CNY N12 H121 SING N N 31 
CNY N12 H122 SING N N 32 
CNY C22 C32  SING N N 33 
CNY C22 H221 SING N N 34 
CNY C22 H222 SING N N 35 
CNY C32 N32  SING N N 36 
CNY C32 C42  SING N N 37 
CNY C32 H32  SING N N 38 
CNY N32 H321 SING N N 39 
CNY N32 H322 SING N N 40 
CNY C42 C52  SING N N 41 
CNY C42 H42  SING N N 42 
CNY C52 O52  SING N N 43 
CNY C52 C62  SING N N 44 
CNY C52 H52  SING N N 45 
CNY O52 C13  SING N N 46 
CNY C62 O62  SING N N 47 
CNY C62 H62  SING N N 48 
CNY O62 H4   SING N N 49 
CNY C13 C23  SING N N 50 
CNY C13 O43  SING N N 51 
CNY C13 H13  SING N N 52 
CNY C23 O23  SING N N 53 
CNY C23 C33  SING N N 54 
CNY C23 H23  SING N N 55 
CNY O23 H5   SING N N 56 
CNY C33 O33  SING N N 57 
CNY C33 C43  SING N N 58 
CNY C33 H33  SING N N 59 
CNY O33 C14  SING N N 60 
CNY C43 O43  SING N N 61 
CNY C43 C53  SING N N 62 
CNY C43 H43  SING N N 63 
CNY C53 H531 SING N N 64 
CNY C53 H532 SING N N 65 
CNY C14 C24  SING N N 66 
CNY C14 O54  SING N N 67 
CNY C14 H14  SING N N 68 
CNY C24 N24  SING N N 69 
CNY C24 C34  SING N N 70 
CNY C24 H24  SING N N 71 
CNY N24 H241 SING N N 72 
CNY N24 H242 SING N N 73 
CNY C34 O34  SING N N 74 
CNY C34 C44  SING N N 75 
CNY C34 H34  SING N N 76 
CNY O34 H6   SING N N 77 
CNY C44 O44  SING N N 78 
CNY C44 C54  SING N N 79 
CNY C44 H44  SING N N 80 
CNY O44 H7   SING N N 81 
CNY C54 O54  SING N N 82 
CNY C54 C64  SING N N 83 
CNY C54 H54  SING N N 84 
CNY C64 N64  SING N N 85 
CNY C64 H641 SING N N 86 
CNY C64 H642 SING N N 87 
CNY N64 H21A SING N N 88 
CNY N64 H22  SING N N 89 
# 
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 
CNY SMILES           ACDLabs              10.04 O1C(CN)C(O)C(O)C2NCC5OC(OC3C(OC12)C(N)CC(N)C3O)C(O)C5OC4OC(CN)C(O)C(O)C4N 
CNY InChI            InChI                1.02b 
InChI=1/C23H44N6O12/c24-2-7-13(31)15(33)10(28)21(36-7)40-19-9-4-29-11-16(34)14(32)8(3-25)37-22(11)39-18-6(27)1-5(26)12(30)20(18)41-23(38-9)17(19)35/h5-23,29-35H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 
CNY InChIKey         InChI                1.02b DXIORKRGAWCDSD-LSWIJEOBBP 
CNY SMILES_CANONICAL CACTVS               3.341 NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H]3O[C@@H]2CN[C@@H]4[C@@H](O)[C@H](O)[C@@H](CN)O[C@@H]4O[C@@H]5[C@@H](N)C[C@@H](N)[C@H](O)[C@H]5O3)[C@H](N)[C@@H](O)[C@@H]1O 
CNY SMILES           CACTVS               3.341 NC[CH]1O[CH](O[CH]2[CH](O)[CH]3O[CH]2CN[CH]4[CH](O)[CH](O)[CH](CN)O[CH]4O[CH]5[CH](N)C[CH](N)[CH](O)[CH]5O3)[CH](N)[CH](O)[CH]1O 
CNY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@H]([C@@H]([C@@H]2[C@@H]([C@H]1N)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)NC[C@@H]4[C@H]([C@H]([C@@H](O4)O2)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@@H](O5)CN)O)O)N)O)N 
CNY SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(C2C(C1N)OC3C(C(C(C(O3)CN)O)O)NCC4C(C(C(O4)O2)O)OC5C(C(C(C(O5)CN)O)O)N)O)N 
# 
_pdbx_chem_comp_identifier.comp_id           CNY 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        
"(2R,3S,4R,4aR,7R,8S,9R,10S,11aR,12S,13R,15S,15aR,16aR)-13,15-diamino-2-(aminomethyl)-3,4,9,12-tetrahydroxyhexadecahydro-2H-7,10-epoxypyrano[2,3-b][1,10,4]benzodioxazacyclododecin-8-yl 2,6-diamino-2,6-dideoxy-beta-L-idopyranoside" 
# 
