data_D0J # _chem_comp.id D0J _chem_comp.name "(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{9-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]nonyl}piperidine-3,4,5-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H36 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-11 _chem_comp.pdbx_modified_date 2018-09-21 _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 400.513 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D0J _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6B9P _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 D0J C0A C1 C 0 1 N N N -17.245 1.585 12.482 -4.126 0.708 -0.731 C0A D0J 1 D0J C1A C2 C 0 1 N N N -18.306 -0.623 12.330 -5.336 -1.347 -0.313 C1A D0J 2 D0J C2A C3 C 0 1 N N S -18.580 -1.992 13.002 -6.505 -1.954 0.465 C2A D0J 3 D0J C3A C4 C 0 1 N N R -19.314 -1.725 14.315 -7.816 -1.334 -0.028 C3A D0J 4 D0J C4A C5 C 0 1 N N R -18.389 -0.874 15.162 -7.750 0.185 0.147 C4A D0J 5 D0J C5A C6 C 0 1 N N R -18.024 0.436 14.522 -6.544 0.731 -0.621 C5A D0J 6 D0J C6A C7 C 0 1 N N N -17.082 1.194 15.490 -6.463 2.247 -0.432 C6A D0J 7 D0J CAA C8 C 0 1 N N N -16.199 17.319 12.522 11.805 -1.838 -1.161 CAA D0J 8 D0J CBA C9 C 0 1 N N N -17.213 15.242 12.914 10.328 -0.881 0.466 CBA D0J 9 D0J CCA C10 C 0 1 Y N N -16.981 13.730 13.056 8.990 -0.203 0.612 CCA D0J 10 D0J CDA C11 C 0 1 Y N N -17.088 12.838 12.087 8.112 0.079 -0.379 CDA D0J 11 D0J CEA C12 C 0 1 N N N -16.823 10.390 11.881 5.854 1.172 -0.466 CEA D0J 12 D0J CFA C13 C 0 1 N N N -16.255 9.153 12.601 4.615 0.546 0.178 CFA D0J 13 D0J CGA C14 C 0 1 N N N -16.454 7.955 11.655 3.359 1.056 -0.533 CGA D0J 14 D0J CHA C15 C 0 1 N N N -15.997 6.613 12.253 2.120 0.430 0.112 CHA D0J 15 D0J CIA C16 C 0 1 N N N -16.363 5.513 11.240 0.864 0.940 -0.599 CIA D0J 16 D0J CJA C17 C 0 1 N N N -16.062 4.100 11.768 -0.375 0.315 0.045 CJA D0J 17 D0J CKA C18 C 0 1 N N N -16.571 3.101 10.718 -1.631 0.824 -0.665 CKA D0J 18 D0J CLA C19 C 0 1 N N N -16.456 1.632 11.166 -2.870 0.199 -0.021 CLA D0J 19 D0J N1A N1 N 0 1 N N N -17.481 0.284 13.146 -5.315 0.108 -0.112 N1A D0J 20 D0J NXA N2 N 0 1 Y N N -16.646 13.092 14.170 8.433 0.232 1.748 NXA D0J 21 D0J NYA N3 N 0 1 Y N N -16.551 11.871 13.888 7.289 0.754 1.478 NYA D0J 22 D0J NZA N4 N 0 1 Y N N -16.796 11.671 12.659 7.056 0.684 0.214 NZA D0J 23 D0J O2A O1 O 0 1 N N N -19.252 -2.933 12.155 -6.537 -3.367 0.253 O2A D0J 24 D0J O3A O2 O 0 1 N N N -19.616 -2.951 14.998 -8.907 -1.856 0.734 O3A D0J 25 D0J O4A O3 O 0 1 N N N -19.121 -0.545 16.351 -8.947 0.777 -0.361 O4A D0J 26 D0J OLA O4 O 0 1 N N N -15.978 15.909 12.635 10.557 -1.190 -0.910 OLA D0J 27 D0J O6A O5 O 0 1 N N N -16.695 2.518 15.142 -6.395 2.550 0.963 O6A D0J 28 D0J H1 H1 H 0 1 N N N -16.704 2.218 13.201 -4.179 1.793 -0.642 H1 D0J 29 D0J H2 H2 H 0 1 N N N -18.233 2.024 12.278 -4.085 0.431 -1.784 H2 D0J 30 D0J H3 H3 H 0 1 N N N -17.786 -0.802 11.377 -4.400 -1.776 0.045 H3 D0J 31 D0J H4 H4 H 0 1 N N N -19.271 -0.133 12.135 -5.453 -1.566 -1.374 H4 D0J 32 D0J H5 H5 H 0 1 N N N -17.599 -2.414 13.266 -6.382 -1.748 1.528 H5 D0J 33 D0J H6 H6 H 0 1 N N N -20.237 -1.164 14.106 -7.959 -1.574 -1.081 H6 D0J 34 D0J H7 H7 H 0 1 N N N -17.478 -1.441 15.404 -7.647 0.426 1.206 H7 D0J 35 D0J H8 H8 H 0 1 N N N -18.946 1.031 14.448 -6.655 0.502 -1.681 H8 D0J 36 D0J H9 H9 H 0 1 N N N -17.588 1.246 16.465 -5.571 2.628 -0.930 H9 D0J 37 D0J H10 H10 H 0 1 N N N -16.162 0.598 15.585 -7.347 2.715 -0.863 H10 D0J 38 D0J H11 H11 H 0 1 N N N -15.246 17.824 12.308 11.844 -2.778 -0.609 H11 D0J 39 D0J H12 H12 H 0 1 N N N -16.909 17.514 11.705 11.903 -2.039 -2.227 H12 D0J 40 D0J H13 H13 H 0 1 N N N -16.612 17.702 13.467 12.621 -1.193 -0.836 H13 D0J 41 D0J H14 H14 H 0 1 N N N -17.634 15.634 13.852 11.113 -0.215 0.824 H14 D0J 42 D0J H15 H15 H 0 1 N N N -17.919 15.425 12.090 10.335 -1.800 1.051 H15 D0J 43 D0J H16 H16 H 0 1 N N N -17.354 13.016 11.056 8.231 -0.134 -1.431 H16 D0J 44 D0J H17 H17 H 0 1 N N N -16.239 10.542 10.961 5.894 0.895 -1.520 H17 D0J 45 D0J H18 H18 H 0 1 N N N -17.870 10.177 11.620 5.801 2.257 -0.378 H18 D0J 46 D0J H19 H19 H 0 1 N N N -16.794 8.984 13.545 4.668 -0.539 0.089 H19 D0J 47 D0J H20 H20 H 0 1 N N N -15.185 9.296 12.811 4.574 0.823 1.231 H20 D0J 48 D0J H21 H21 H 0 1 N N N -15.879 8.139 10.735 3.306 2.141 -0.444 H21 D0J 49 D0J H22 H22 H 0 1 N N N -17.524 7.880 11.410 3.400 0.779 -1.586 H22 D0J 50 D0J H23 H23 H 0 1 N N N -16.512 6.432 13.208 2.173 -0.655 0.023 H23 D0J 51 D0J H24 H24 H 0 1 N N N -14.910 6.625 12.419 2.079 0.707 1.165 H24 D0J 52 D0J H25 H25 H 0 1 N N N -15.784 5.676 10.319 0.811 2.025 -0.510 H25 D0J 53 D0J H26 H26 H 0 1 N N N -17.438 5.584 11.016 0.905 0.663 -1.652 H26 D0J 54 D0J H27 H27 H 0 1 N N N -16.580 3.937 12.724 -0.322 -0.771 -0.043 H27 D0J 55 D0J H28 H28 H 0 1 N N N -14.979 3.975 11.912 -0.416 0.591 1.099 H28 D0J 56 D0J H29 H29 H 0 1 N N N -15.983 3.232 9.798 -1.684 1.909 -0.576 H29 D0J 57 D0J H30 H30 H 0 1 N N N -17.629 3.321 10.511 -1.590 0.547 -1.718 H30 D0J 58 D0J H31 H31 H 0 1 N N N -16.901 0.959 10.419 -2.911 0.475 1.033 H31 D0J 59 D0J H32 H32 H 0 1 N N N -15.404 1.354 11.330 -2.817 -0.887 -0.109 H32 D0J 60 D0J H34 H34 H 0 1 N N N -19.387 -3.746 12.628 -5.735 -3.826 0.539 H34 D0J 61 D0J H35 H35 H 0 1 N N N -20.071 -2.758 15.809 -9.005 -2.816 0.673 H35 D0J 62 D0J H36 H36 H 0 1 N N N -18.580 -0.008 16.918 -9.753 0.474 0.079 H36 D0J 63 D0J H37 H37 H 0 1 N N N -16.121 2.868 15.814 -6.341 3.496 1.157 H37 D0J 64 # 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 D0J CKA CLA SING N N 1 D0J CKA CJA SING N N 2 D0J CLA C0A SING N N 3 D0J CIA CJA SING N N 4 D0J CIA CHA SING N N 5 D0J CGA CHA SING N N 6 D0J CGA CFA SING N N 7 D0J CEA CFA SING N N 8 D0J CEA NZA SING N N 9 D0J CDA NZA SING Y N 10 D0J CDA CCA DOUB Y N 11 D0J O2A C2A SING N N 12 D0J C1A C2A SING N N 13 D0J C1A N1A SING N N 14 D0J C0A N1A SING N N 15 D0J CAA OLA SING N N 16 D0J OLA CBA SING N N 17 D0J NZA NYA SING Y N 18 D0J CBA CCA SING N N 19 D0J C2A C3A SING N N 20 D0J CCA NXA SING Y N 21 D0J N1A C5A SING N N 22 D0J NYA NXA DOUB Y N 23 D0J C3A O3A SING N N 24 D0J C3A C4A SING N N 25 D0J C5A C4A SING N N 26 D0J C5A C6A SING N N 27 D0J O6A C6A SING N N 28 D0J C4A O4A SING N N 29 D0J C0A H1 SING N N 30 D0J C0A H2 SING N N 31 D0J C1A H3 SING N N 32 D0J C1A H4 SING N N 33 D0J C2A H5 SING N N 34 D0J C3A H6 SING N N 35 D0J C4A H7 SING N N 36 D0J C5A H8 SING N N 37 D0J C6A H9 SING N N 38 D0J C6A H10 SING N N 39 D0J CAA H11 SING N N 40 D0J CAA H12 SING N N 41 D0J CAA H13 SING N N 42 D0J CBA H14 SING N N 43 D0J CBA H15 SING N N 44 D0J CDA H16 SING N N 45 D0J CEA H17 SING N N 46 D0J CEA H18 SING N N 47 D0J CFA H19 SING N N 48 D0J CFA H20 SING N N 49 D0J CGA H21 SING N N 50 D0J CGA H22 SING N N 51 D0J CHA H23 SING N N 52 D0J CHA H24 SING N N 53 D0J CIA H25 SING N N 54 D0J CIA H26 SING N N 55 D0J CJA H27 SING N N 56 D0J CJA H28 SING N N 57 D0J CKA H29 SING N N 58 D0J CKA H30 SING N N 59 D0J CLA H31 SING N N 60 D0J CLA H32 SING N N 61 D0J O2A H34 SING N N 62 D0J O3A H35 SING N N 63 D0J O4A H36 SING N N 64 D0J O6A H37 SING N N 65 # 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 D0J SMILES ACDLabs 12.01 "C(N1CC(C(O)C(O)C1CO)O)CCCCCCCCn2cc(COC)nn2" D0J InChI InChI 1.03 "InChI=1S/C19H36N4O5/c1-28-14-15-11-23(21-20-15)10-8-6-4-2-3-5-7-9-22-12-17(25)19(27)18(26)16(22)13-24/h11,16-19,24-27H,2-10,12-14H2,1H3/t16-,17+,18-,19-/m1/s1" D0J InChIKey InChI 1.03 XGVWMUFCIMYWGD-FCGDIQPGSA-N D0J SMILES_CANONICAL CACTVS 3.385 "COCc1cn(CCCCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1" D0J SMILES CACTVS 3.385 "COCc1cn(CCCCCCCCCN2C[CH](O)[CH](O)[CH](O)[CH]2CO)nn1" D0J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COCc1cn(nn1)CCCCCCCCCN2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O" D0J SMILES "OpenEye OEToolkits" 2.0.6 "COCc1cn(nn1)CCCCCCCCCN2CC(C(C(C2CO)O)O)O" # 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 D0J "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{9-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]nonyl}piperidine-3,4,5-triol" D0J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-1-[9-[4-(methoxymethyl)-1,2,3-triazol-1-yl]nonyl]piperidine-3,4,5-triol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D0J "Create component" 2017-10-11 RCSB D0J "Initial release" 2018-09-26 RCSB #