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 2021-03-01 _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 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" CNY InChI InChI 1.03 "InChI=1S/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 1.03 DXIORKRGAWCDSD-LSWIJEOBSA-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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CNY "Create component" 2005-06-24 RCSB CNY "Modify descriptor" 2011-06-04 RCSB CNY "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CNY _pdbx_chem_comp_synonyms.name "CYCLIC NEOMYCIN" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##