data_N33 # _chem_comp.id N33 _chem_comp.name "(2S,3R,4R,5S,6R)-3-AMINO-4-({[(2S,3R,4R,5S,6R)-3-AMINO-2-{[(1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYL]OXY}-5-HYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-4-YL]OXY}METHOXY)-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2,5-DIOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C19 H38 N4 O12" _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 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 514.525 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N33 _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 N33 C11 C11 C 0 1 N N S 2.646 -8.699 45.411 1.370 2.611 1.828 C11 N33 1 N33 O11 O11 O 0 1 N N N 3.090 -7.739 44.404 2.406 3.552 1.554 O11 N33 2 N33 C21 C21 C 0 1 N N R 1.122 -8.852 45.107 1.297 1.601 0.676 C21 N33 3 N33 N21 N21 N 0 1 N N N 0.897 -9.326 43.721 1.148 2.270 -0.600 N21 N33 4 N33 C31 C31 C 0 1 N N R 0.340 -7.487 45.341 0.157 0.600 0.905 C31 N33 5 N33 O31 O31 O 0 1 N N N -1.099 -7.642 45.004 0.523 -0.304 1.947 O31 N33 6 N33 C41 C41 C 0 1 N N S 0.613 -7.033 46.842 -1.154 1.294 1.291 C41 N33 7 N33 O41 O41 O 0 1 N N N -0.028 -5.805 47.137 -1.709 1.864 0.102 O41 N33 8 N33 C51 C51 C 0 1 N N R 2.161 -6.906 47.109 -0.979 2.416 2.329 C51 N33 9 N33 O51 O51 O 0 1 N N N 2.829 -8.187 46.797 0.119 3.275 1.999 O51 N33 10 N33 C61 C61 C 0 1 N N N 2.452 -6.507 48.555 -0.872 1.912 3.767 C61 N33 11 N33 O61 O61 O 0 1 N N N 3.836 -6.398 48.782 -0.704 3.026 4.623 O61 N33 12 N33 C12 C12 C 0 1 N N R 6.708 -6.191 42.549 3.949 6.879 3.678 C12 N33 13 N33 N12 N12 N 0 1 N N N 8.096 -5.663 42.385 4.129 7.892 4.722 N12 N33 14 N33 C22 C22 C 0 1 N N N 5.854 -5.209 43.461 2.531 6.991 3.110 C22 N33 15 N33 C32 C32 C 0 1 N N S 4.387 -5.799 43.629 2.275 5.919 2.048 C32 N33 16 N33 N32 N32 N 0 1 N N N 3.578 -4.905 44.485 0.894 6.030 1.572 N32 N33 17 N33 C42 C42 C 0 1 N N R 4.457 -7.245 44.272 2.525 4.512 2.608 C42 N33 18 N33 C52 C52 C 0 1 N N R 5.299 -8.197 43.377 3.921 4.381 3.227 C52 N33 19 N33 O52 O52 O 0 1 N N N 5.353 -9.489 44.047 3.984 3.108 3.879 O52 N33 20 N33 C62 C62 C 0 1 N N S 6.726 -7.625 43.208 4.214 5.481 4.253 C62 N33 21 N33 O62 O62 O 0 1 N N N 7.467 -8.504 42.388 5.594 5.404 4.621 O62 N33 22 N33 C13 C13 C 0 1 N N S -5.697 -9.270 48.424 2.113 -4.669 1.293 C13 N33 23 N33 O13 O13 O 0 1 N N N -5.161 -8.525 49.539 2.355 -5.576 2.368 O13 N33 24 N33 C23 C23 C 0 1 N N R -4.604 -9.287 47.300 0.929 -3.766 1.661 C23 N33 25 N33 N23 N23 N 0 1 N N N -3.337 -9.880 47.798 -0.233 -4.548 2.030 N23 N33 26 N33 C33 C33 C 0 1 N N R -4.341 -7.829 46.717 0.600 -2.809 0.507 C33 N33 27 N33 O33 O33 O 0 1 N N N -3.357 -7.820 45.651 1.607 -1.802 0.426 O33 N33 28 N33 C43 C43 C 0 1 N N S -5.695 -7.253 46.194 0.516 -3.534 -0.841 C43 N33 29 N33 O43 O43 O 0 1 N N N -5.524 -5.950 45.672 -0.733 -4.231 -0.880 O43 N33 30 N33 C53 C53 C 0 1 N N R -6.768 -7.258 47.355 1.645 -4.553 -1.068 C53 N33 31 N33 O53 O53 O 0 1 N N N -6.931 -8.626 47.898 1.851 -5.379 0.084 O53 N33 32 N33 C63 C63 C 0 1 N N N -8.119 -6.745 46.880 2.956 -3.923 -1.536 C63 N33 33 N33 O63 O63 O 0 1 N N N -9.052 -6.771 47.933 2.723 -3.265 -2.768 O63 N33 34 N33 C77 C77 C 0 1 N N N -2.018 -7.654 46.203 1.703 -1.036 1.626 C77 N33 35 N33 H11 H11 H 0 1 N N N 3.217 -9.638 45.362 1.642 2.111 2.764 H11 N33 36 N33 H21 H21 H 0 1 N N N 0.729 -9.604 45.808 2.252 1.062 0.644 H21 N33 37 N33 H211 1H21 H 0 0 N N N 0.846 -8.541 43.104 0.760 3.186 -0.602 H211 N33 38 N33 H212 2H21 H 0 0 N N N 1.653 -9.919 43.445 1.243 1.722 -1.426 H212 N33 39 N33 H31 H31 H 0 1 N N N 0.699 -6.691 44.672 0.010 -0.008 0.004 H31 N33 40 N33 H41 H41 H 0 1 N N N 0.195 -7.807 47.502 -1.881 0.562 1.662 H41 N33 41 N33 HO41 HO41 H 0 0 N N N -0.172 -5.739 48.074 -1.164 2.637 -0.113 HO41 N33 42 N33 H51 H51 H 0 1 N N N 2.554 -6.113 46.455 -1.866 3.059 2.290 H51 N33 43 N33 H611 1H61 H 0 0 N N N 1.979 -5.535 48.759 -0.013 1.248 3.865 H611 N33 44 N33 H612 2H61 H 0 0 N N N 2.048 -7.284 49.221 -1.782 1.379 4.042 H612 N33 45 N33 HO61 HO61 H 0 0 N N N 4.293 -6.373 47.949 -0.769 3.824 4.070 HO61 N33 46 N33 H12 H12 H 0 1 N N N 6.252 -6.262 41.551 4.679 7.094 2.889 H12 N33 47 N33 H121 1H12 H 0 0 N N N 8.295 -5.545 41.412 4.534 7.604 5.584 H121 N33 48 N33 H122 2H12 H 0 0 N N N 8.174 -4.781 42.850 3.662 8.763 4.609 H122 N33 49 N33 H221 1H22 H 0 0 N N N 6.329 -5.116 44.449 1.797 6.894 3.922 H221 N33 50 N33 H222 2H22 H 0 0 N N N 5.802 -4.217 42.989 2.386 7.988 2.672 H222 N33 51 N33 H32 H32 H 0 1 N N N 3.914 -5.870 42.638 2.930 6.089 1.185 H32 N33 52 N33 H321 1H32 H 0 0 N N N 3.395 -5.355 45.359 0.479 6.934 1.561 H321 N33 53 N33 H322 2H32 H 0 0 N N N 4.079 -4.055 44.646 0.368 5.192 1.477 H322 N33 54 N33 H42 H42 H 0 1 N N N 4.943 -7.203 45.258 1.765 4.251 3.355 H42 N33 55 N33 H52 H52 H 0 1 N N N 4.849 -8.300 42.379 4.691 4.360 2.447 H52 N33 56 N33 HO52 HO52 H 0 0 N N N 5.365 -10.183 43.398 3.490 2.492 3.319 HO52 N33 57 N33 H62 H62 H 0 1 N N N 7.184 -7.531 44.204 3.630 5.308 5.165 H62 N33 58 N33 HO62 HO62 H 0 0 N N N 7.633 -8.091 41.549 5.691 4.593 5.141 HO62 N33 59 N33 H13 H13 H 0 1 N N N -5.957 -10.289 48.748 3.027 -4.078 1.172 H13 N33 60 N33 HO13 HO13 H 0 0 N N N -5.043 -9.106 50.281 1.485 -5.870 2.681 HO13 N33 61 N33 H23 H23 H 0 1 N N N -4.987 -9.915 46.482 1.215 -3.184 2.545 H23 N33 62 N33 H231 1H23 H 0 0 N N N -2.707 -10.013 47.033 -0.091 -5.498 2.288 H231 N33 63 N33 H232 2H23 H 0 0 N N N -2.922 -9.264 48.468 -1.131 -4.175 1.817 H232 N33 64 N33 H33 H33 H 0 1 N N N -3.933 -7.206 47.527 -0.343 -2.289 0.715 H33 N33 65 N33 H43 H43 H 0 1 N N N -6.056 -7.894 45.377 0.503 -2.812 -1.665 H43 N33 66 N33 HO43 HO43 H 0 0 N N N -5.486 -5.325 46.386 -0.651 -4.980 -0.269 HO43 N33 67 N33 H53 H53 H 0 1 N N N -6.399 -6.583 48.141 1.330 -5.241 -1.860 H53 N33 68 N33 H631 1H63 H 0 0 N N N -8.007 -5.711 46.522 3.710 -4.697 -1.677 H631 N33 69 N33 H632 2H63 H 0 0 N N N -8.480 -7.391 46.067 3.304 -3.199 -0.800 H632 N33 70 N33 HO63 HO63 H 0 0 N N N -8.592 -6.777 48.764 2.781 -3.939 -3.467 HO63 N33 71 N33 H771 1H77 H 0 0 N N N -1.767 -8.481 46.883 1.950 -1.716 2.449 H771 N33 72 N33 H772 2H77 H 0 0 N N N -1.930 -6.733 46.798 2.530 -0.322 1.541 H772 N33 73 # 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 N33 C11 O11 SING N N 1 N33 C11 C21 SING N N 2 N33 C11 O51 SING N N 3 N33 C11 H11 SING N N 4 N33 O11 C42 SING N N 5 N33 C21 N21 SING N N 6 N33 C21 C31 SING N N 7 N33 C21 H21 SING N N 8 N33 N21 H211 SING N N 9 N33 N21 H212 SING N N 10 N33 C31 O31 SING N N 11 N33 C31 C41 SING N N 12 N33 C31 H31 SING N N 13 N33 O31 C77 SING N N 14 N33 C41 C51 SING N N 15 N33 C41 O41 SING N N 16 N33 C41 H41 SING N N 17 N33 O41 HO41 SING N N 18 N33 C51 O51 SING N N 19 N33 C51 C61 SING N N 20 N33 C51 H51 SING N N 21 N33 C61 O61 SING N N 22 N33 C61 H611 SING N N 23 N33 C61 H612 SING N N 24 N33 O61 HO61 SING N N 25 N33 C12 N12 SING N N 26 N33 C12 C62 SING N N 27 N33 C12 C22 SING N N 28 N33 C12 H12 SING N N 29 N33 N12 H121 SING N N 30 N33 N12 H122 SING N N 31 N33 C22 C32 SING N N 32 N33 C22 H221 SING N N 33 N33 C22 H222 SING N N 34 N33 C32 C42 SING N N 35 N33 C32 N32 SING N N 36 N33 C32 H32 SING N N 37 N33 N32 H321 SING N N 38 N33 N32 H322 SING N N 39 N33 C42 C52 SING N N 40 N33 C42 H42 SING N N 41 N33 C52 C62 SING N N 42 N33 C52 O52 SING N N 43 N33 C52 H52 SING N N 44 N33 O52 HO52 SING N N 45 N33 C62 O62 SING N N 46 N33 C62 H62 SING N N 47 N33 O62 HO62 SING N N 48 N33 C13 C23 SING N N 49 N33 C13 O53 SING N N 50 N33 C13 O13 SING N N 51 N33 C13 H13 SING N N 52 N33 O13 HO13 SING N N 53 N33 C23 C33 SING N N 54 N33 C23 N23 SING N N 55 N33 C23 H23 SING N N 56 N33 N23 H231 SING N N 57 N33 N23 H232 SING N N 58 N33 C33 O33 SING N N 59 N33 C33 C43 SING N N 60 N33 C33 H33 SING N N 61 N33 O33 C77 SING N N 62 N33 C43 O43 SING N N 63 N33 C43 C53 SING N N 64 N33 C43 H43 SING N N 65 N33 O43 HO43 SING N N 66 N33 C53 C63 SING N N 67 N33 C53 O53 SING N N 68 N33 C53 H53 SING N N 69 N33 C63 O63 SING N N 70 N33 C63 H631 SING N N 71 N33 C63 H632 SING N N 72 N33 O63 HO63 SING N N 73 N33 C77 H771 SING N N 74 N33 C77 H772 SING N N 75 # 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 N33 SMILES ACDLabs 10.04 "O(C1C(O)C(O)C(N)CC1N)C3OC(C(O)C(OCOC2C(N)C(O)OC(CO)C2O)C3N)CO" N33 SMILES_CANONICAL CACTVS 3.341 "N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OCO[C@@H]3[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]3O)[C@H]2N)[C@H](O)[C@H]1O" N33 SMILES CACTVS 3.341 "N[CH]1C[CH](N)[CH](O[CH]2O[CH](CO)[CH](O)[CH](OCO[CH]3[CH](N)[CH](O)O[CH](CO)[CH]3O)[CH]2N)[CH](O)[CH]1O" N33 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)OCO[C@@H]3[C@H]([C@H](O[C@@H]([C@H]3O)CO)O)N)N)O)O)N" N33 SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)OCOC3C(C(OC(C3O)CO)O)N)N)O)O)N" N33 InChI InChI 1.03 "InChI=1S/C19H38N4O12/c20-5-1-6(21)15(14(29)11(5)26)35-19-10(23)17(13(28)8(3-25)34-19)32-4-31-16-9(22)18(30)33-7(2-24)12(16)27/h5-19,24-30H,1-4,20-23H2/t5-,6+,7-,8-,9-,10-,11+,12-,13-,14-,15-,16-,17-,18+,19-/m1/s1" N33 InChIKey InChI 1.03 BKAACSMFIQVWGC-LZHQQFSOSA-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 N33 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S,3R,4R,5S,6R)-3-amino-4-({[(2S,3R,4R,5S,6R)-3-amino-2-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}methoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diol (non-preferred name)" N33 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R,4R,5S,6R)-3-amino-4-[[(2S,3R,4R,5S,6R)-3-amino-2-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxy-cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxymethoxy]-6-(hydroxymethyl)oxane-2,5-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N33 "Create component" 2007-01-12 RCSB N33 "Modify descriptor" 2011-06-04 RCSB #