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 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 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 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" N30 InChI InChI 1.03 "InChI=1S/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 1.03 FNBQIDOUCINBIA-VVPCINPTSA-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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N30 "Create component" 2007-01-12 RCSB N30 "Modify descriptor" 2011-06-04 RCSB #