data_26V # _chem_comp.id 26V _chem_comp.name "N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]-beta-D-glucopyranosylamine" _chem_comp.type SACCHARIDE _chem_comp.pdbx_type ATOMS _chem_comp.formula "C20 H29 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-03 _chem_comp.pdbx_modified_date 2014-07-18 _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 379.447 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 26V _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 4MI6 _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 26V C12 C12 C 0 1 Y N N 37.136 26.319 33.931 -4.739 0.883 0.413 C12 26V 1 26V C11 C11 C 0 1 Y N N 37.414 27.058 35.111 -5.923 0.522 -0.216 C11 26V 2 26V C16 C16 C 0 1 N N N 36.429 27.099 36.101 -6.666 1.589 -0.979 C16 26V 3 26V C15 C15 C 0 1 N N N 36.641 28.225 37.138 -7.671 0.959 -1.941 C15 26V 4 26V C14 C14 C 0 1 N N N 38.091 28.310 37.593 -8.526 -0.045 -1.159 C14 26V 5 26V C13 C13 C 0 1 N N N 39.044 28.465 36.408 -7.648 -1.238 -0.786 C13 26V 6 26V C10 C10 C 0 1 Y N N 38.661 27.699 35.279 -6.379 -0.774 -0.121 C10 26V 7 26V C9 C9 C 0 1 Y N N 39.599 27.605 34.265 -5.654 -1.705 0.611 C9 26V 8 26V C8 C8 C 0 1 Y N N 39.318 26.882 33.108 -4.480 -1.344 1.238 C8 26V 9 26V C7 C7 C 0 1 Y N N 38.110 26.200 32.925 -4.016 -0.046 1.133 C7 26V 10 26V C6 C6 C 0 1 N N N 37.940 25.573 31.676 -2.733 0.356 1.812 C6 26V 11 26V C5 C5 C 0 1 N N N 37.049 24.349 31.603 -1.559 0.132 0.857 C5 26V 12 26V C4 C4 C 0 1 N N N 36.854 24.100 30.066 -0.255 0.540 1.547 C4 26V 13 26V C2 C2 C 0 1 N N N 35.406 23.831 29.582 0.901 0.319 0.606 C2 26V 14 26V O3 O3 O 0 1 N N N 34.402 24.178 30.203 0.703 -0.121 -0.507 O3 26V 15 26V N1 N1 N 0 1 N N N 35.343 23.223 28.400 2.156 0.611 1.001 N1 26V 16 26V "C1'" "C1'" C 0 1 N N R 34.069 22.861 27.781 3.281 0.397 0.086 "C1'" 26V 17 26V "O5'" "O5'" O 0 1 N N N 33.815 21.455 28.044 3.864 -0.883 0.340 "O5'" 26V 18 26V "C5'" "C5'" C 0 1 N N R 32.589 20.992 27.448 4.959 -1.206 -0.519 "C5'" 26V 19 26V "C6'" "C6'" C 0 1 N N N 32.338 19.549 27.849 5.482 -2.602 -0.176 "C6'" 26V 20 26V "O6'" "O6'" O 0 1 N N N 33.385 18.753 27.265 4.475 -3.573 -0.468 "O6'" 26V 21 26V "C4'" "C4'" C 0 1 N N S 32.673 21.166 25.910 6.078 -0.179 -0.324 "C4'" 26V 22 26V "O4'" "O4'" O 0 1 N N N 31.438 20.728 25.290 7.152 -0.467 -1.223 "O4'" 26V 23 26V "C3'" "C3'" C 0 1 N N S 32.938 22.621 25.541 5.531 1.222 -0.611 "C3'" 26V 24 26V "O3'" "O3'" O 0 1 N N N 33.143 22.712 24.129 6.548 2.193 -0.361 "O3'" 26V 25 26V "C2'" "C2'" C 0 1 N N R 34.195 23.139 26.280 4.332 1.487 0.306 "C2'" 26V 26 26V "O2'" "O2'" O 0 1 N N N 34.362 24.568 26.080 3.768 2.764 -0.003 "O2'" 26V 27 26V H1 H1 H 0 1 N N N 36.173 25.847 33.806 -4.379 1.898 0.335 H1 26V 28 26V H2 H2 H 0 1 N N N 35.454 27.252 35.615 -7.195 2.231 -0.275 H2 26V 29 26V H3 H3 H 0 1 N N N 36.427 26.135 36.630 -5.953 2.188 -1.545 H3 26V 30 26V H4 H4 H 0 1 N N N 36.353 29.185 36.685 -8.310 1.735 -2.363 H4 26V 31 26V H5 H5 H 0 1 N N N 36.004 28.027 38.013 -7.140 0.445 -2.742 H5 26V 32 26V H6 H6 H 0 1 N N N 38.348 27.391 38.140 -8.910 0.426 -0.254 H6 26V 33 26V H7 H7 H 0 1 N N N 38.206 29.178 38.259 -9.358 -0.380 -1.779 H7 26V 34 26V H8 H8 H 0 1 N N N 40.048 28.145 36.723 -8.196 -1.887 -0.103 H8 26V 35 26V H9 H9 H 0 1 N N N 39.071 29.526 36.118 -7.397 -1.795 -1.689 H9 26V 36 26V H10 H10 H 0 1 N N N 40.555 28.096 34.372 -6.013 -2.721 0.690 H10 26V 37 26V H11 H11 H 0 1 N N N 40.060 26.847 32.324 -3.922 -2.074 1.806 H11 26V 38 26V H12 H12 H 0 1 N N N 38.938 25.271 31.324 -2.782 1.410 2.087 H12 26V 39 26V H13 H13 H 0 1 N N N 37.520 26.323 30.989 -2.592 -0.247 2.709 H13 26V 40 26V H14 H14 H 0 1 N N N 36.083 24.541 32.092 -1.510 -0.922 0.582 H14 26V 41 26V H15 H15 H 0 1 N N N 37.535 23.485 32.079 -1.699 0.735 -0.040 H15 26V 42 26V H16 H16 H 0 1 N N N 37.465 23.228 29.789 -0.304 1.594 1.821 H16 26V 43 26V H17 H17 H 0 1 N N N 37.223 24.990 29.535 -0.114 -0.063 2.444 H17 26V 44 26V H18 H18 H 0 1 N N N 36.193 23.007 27.920 2.315 0.963 1.891 H18 26V 45 26V H19 H19 H 0 1 N N N 33.258 23.478 28.196 2.925 0.436 -0.943 H19 26V 46 26V H20 H20 H 0 1 N N N 31.751 21.604 27.814 4.625 -1.187 -1.556 H20 26V 47 26V H21 H21 H 0 1 N N N 31.359 19.218 27.472 6.372 -2.813 -0.770 H21 26V 48 26V H22 H22 H 0 1 N N N 32.360 19.454 28.945 5.734 -2.646 0.883 H22 26V 49 26V H23 H23 H 0 1 N N N 33.257 17.841 27.498 4.738 -4.483 -0.274 H23 26V 50 26V H24 H24 H 0 1 N N N 33.508 20.553 25.540 6.440 -0.226 0.703 H24 26V 51 26V H25 H25 H 0 1 N N N 31.272 19.821 25.520 7.897 0.145 -1.154 H25 26V 52 26V H26 H26 H 0 1 N N N 32.074 23.231 25.843 5.214 1.284 -1.652 H26 26V 53 26V H27 H27 H 0 1 N N N 33.309 23.616 23.890 6.270 3.105 -0.522 H27 26V 54 26V H28 H28 H 0 1 N N N 35.074 22.603 25.893 4.659 1.475 1.345 H28 26V 55 26V H29 H29 H 0 1 N N N 35.138 24.864 26.541 3.003 2.997 0.540 H29 26V 56 # 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 26V "O3'" "C3'" SING N N 1 26V "O4'" "C4'" SING N N 2 26V "C3'" "C4'" SING N N 3 26V "C3'" "C2'" SING N N 4 26V "C4'" "C5'" SING N N 5 26V "O2'" "C2'" SING N N 6 26V "C2'" "C1'" SING N N 7 26V "O6'" "C6'" SING N N 8 26V "C5'" "C6'" SING N N 9 26V "C5'" "O5'" SING N N 10 26V "C1'" "O5'" SING N N 11 26V "C1'" N1 SING N N 12 26V N1 C2 SING N N 13 26V C2 C4 SING N N 14 26V C2 O3 DOUB N N 15 26V C4 C5 SING N N 16 26V C5 C6 SING N N 17 26V C6 C7 SING N N 18 26V C7 C8 DOUB Y N 19 26V C7 C12 SING Y N 20 26V C8 C9 SING Y N 21 26V C12 C11 DOUB Y N 22 26V C9 C10 DOUB Y N 23 26V C11 C10 SING Y N 24 26V C11 C16 SING N N 25 26V C10 C13 SING N N 26 26V C16 C15 SING N N 27 26V C13 C14 SING N N 28 26V C15 C14 SING N N 29 26V C12 H1 SING N N 30 26V C16 H2 SING N N 31 26V C16 H3 SING N N 32 26V C15 H4 SING N N 33 26V C15 H5 SING N N 34 26V C14 H6 SING N N 35 26V C14 H7 SING N N 36 26V C13 H8 SING N N 37 26V C13 H9 SING N N 38 26V C9 H10 SING N N 39 26V C8 H11 SING N N 40 26V C6 H12 SING N N 41 26V C6 H13 SING N N 42 26V C5 H14 SING N N 43 26V C5 H15 SING N N 44 26V C4 H16 SING N N 45 26V C4 H17 SING N N 46 26V N1 H18 SING N N 47 26V "C1'" H19 SING N N 48 26V "C5'" H20 SING N N 49 26V "C6'" H21 SING N N 50 26V "C6'" H22 SING N N 51 26V "O6'" H23 SING N N 52 26V "C4'" H24 SING N N 53 26V "O4'" H25 SING N N 54 26V "C3'" H26 SING N N 55 26V "O3'" H27 SING N N 56 26V "C2'" H28 SING N N 57 26V "O2'" H29 SING N N 58 # 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 26V SMILES ACDLabs 12.01 "O=C(NC1OC(C(O)C(O)C1O)CO)CCCc2ccc3c(c2)CCCC3" 26V InChI InChI 1.03 "InChI=1S/C20H29NO6/c22-11-15-17(24)18(25)19(26)20(27-15)21-16(23)7-3-4-12-8-9-13-5-1-2-6-14(13)10-12/h8-10,15,17-20,22,24-26H,1-7,11H2,(H,21,23)/t15-,17-,18+,19-,20-/m1/s1" 26V InChIKey InChI 1.03 XAFXSLABZKEYPA-XIKSMUEASA-N 26V SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@@H](NC(=O)CCCc2ccc3CCCCc3c2)[C@H](O)[C@@H](O)[C@@H]1O" 26V SMILES CACTVS 3.385 "OC[CH]1O[CH](NC(=O)CCCc2ccc3CCCCc3c2)[CH](O)[CH](O)[CH]1O" 26V SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1CCCC(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CCCC2" 26V SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1CCCC(=O)NC3C(C(C(C(O3)CO)O)O)O)CCCC2" # 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 26V "SYSTEMATIC NAME" ACDLabs 12.01 "N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]-beta-D-glucopyranosylamine" 26V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 26V "Create component" 2013-09-03 RCSB 26V "Initial release" 2014-07-23 RCSB #