data_N57 # _chem_comp.id N57 _chem_comp.name "(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl alpha-D-galactopyranoside" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H49 N O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-03 _chem_comp.pdbx_modified_date 2019-05-10 _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 479.648 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N57 _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 5VCJ _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 N57 C17 C1 C 0 1 N N N -44.196 -32.811 7.903 15.323 1.975 0.191 C17 N57 1 N57 C16 C2 C 0 1 N N N -45.385 -31.846 7.950 14.288 0.850 0.266 C16 N57 2 N57 C15 C3 C 0 1 N N N -44.920 -30.385 8.127 12.884 1.437 0.107 C15 N57 3 N57 C14 C4 C 0 1 N N N -45.976 -29.631 8.947 11.850 0.312 0.183 C14 N57 4 N57 C13 C5 C 0 1 N N N -45.830 -28.105 8.847 10.446 0.898 0.024 C13 N57 5 N57 C12 C6 C 0 1 N N N -47.083 -27.456 9.482 9.411 -0.226 0.100 C12 N57 6 N57 C11 C7 C 0 1 N N N -46.726 -26.226 10.328 8.007 0.360 -0.060 C11 N57 7 N57 C10 C8 C 0 1 N N N -47.868 -25.835 11.294 6.973 -0.765 0.016 C10 N57 8 N57 C9 C9 C 0 1 N N N -47.392 -25.999 12.739 5.569 -0.178 -0.143 C9 N57 9 N57 C8 C10 C 0 1 N N N -48.361 -25.348 13.736 4.535 -1.303 -0.067 C8 N57 10 N57 C7 C11 C 0 1 N N N -49.671 -26.136 13.825 3.131 -0.716 -0.226 C7 N57 11 N57 C6 C12 C 0 1 N N N -50.346 -25.914 15.189 2.096 -1.841 -0.150 C6 N57 12 N57 C5 C13 C 0 1 N N N -49.993 -27.054 16.162 0.692 -1.255 -0.310 C5 N57 13 N57 C4 C14 C 0 1 N N N -51.033 -27.193 17.286 -0.342 -2.380 -0.234 C4 N57 14 N57 C3 C15 C 0 1 N N R -52.431 -27.581 16.762 -1.746 -1.793 -0.393 C3 N57 15 N57 O32 O1 O 0 1 N N N -52.345 -28.430 15.600 -1.885 -1.239 -1.703 O32 N57 16 N57 C2 C16 C 0 1 N N S -53.253 -28.304 17.847 -2.786 -2.897 -0.193 C2 N57 17 N57 O1 O2 O 0 1 N N N -52.710 -29.614 18.054 -2.724 -3.372 1.153 O1 N57 18 N57 C1 C17 C 0 1 N N S -53.282 -27.527 19.187 -4.183 -2.339 -0.473 C1 N57 19 N57 N N1 N 0 1 N N N -53.555 -26.099 18.968 -5.168 -3.427 -0.400 N N57 20 N57 C C18 C 0 1 N N N -54.364 -28.114 20.099 -4.524 -1.271 0.568 C N57 21 N57 OC1 O3 O 0 1 N N N -55.635 -28.016 19.453 -5.777 -0.669 0.239 OC1 N57 22 N57 CG1 C19 C 0 1 N N S -56.680 -28.708 20.161 -6.191 0.348 1.154 CG1 N57 23 N57 OG O4 O 0 1 N N N -57.016 -28.089 21.436 -5.344 1.491 1.010 OG N57 24 N57 CG C20 C 0 1 N N R -57.511 -26.737 21.300 -5.341 2.053 -0.304 CG N57 25 N57 CG5 C21 C 0 1 N N N -57.772 -26.147 22.695 -4.384 3.246 -0.345 CG5 N57 26 N57 OG6 O5 O 0 1 N N N -56.603 -25.440 23.139 -3.047 2.792 -0.125 OG6 N57 27 N57 CG4 C22 C 0 1 N N R -58.787 -26.739 20.463 -6.754 2.520 -0.662 CG4 N57 28 N57 OG5 O6 O 0 1 N N N -59.808 -27.495 21.131 -7.163 3.545 0.246 OG5 N57 29 N57 CG3 C23 C 0 1 N N S -58.497 -27.360 19.102 -7.717 1.332 -0.559 CG3 N57 30 N57 OG4 O7 O 0 1 N N N -59.713 -27.457 18.354 -9.050 1.774 -0.820 OG4 N57 31 N57 CG2 C24 C 0 1 N N R -57.906 -28.755 19.266 -7.638 0.746 0.854 CG2 N57 32 N57 OG3 O8 O 0 1 N N N -57.519 -29.262 17.983 -8.478 -0.407 0.940 OG3 N57 33 N57 H1 H1 H 0 1 N N N -44.563 -33.840 7.776 15.245 2.475 -0.775 H1 N57 34 N57 H2 H2 H 0 1 N N N -43.544 -32.548 7.057 15.137 2.694 0.988 H2 N57 35 N57 H3 H3 H 0 1 N N N -43.627 -32.738 8.842 16.323 1.557 0.304 H3 N57 36 N57 H4 H4 H 0 1 N N N -45.951 -31.930 7.010 14.474 0.131 -0.531 H4 N57 37 N57 H5 H5 H 0 1 N N N -46.034 -32.119 8.795 14.366 0.350 1.232 H5 N57 38 N57 H6 H6 H 0 1 N N N -43.956 -30.364 8.656 12.698 2.156 0.905 H6 N57 39 N57 H7 H7 H 0 1 N N N -44.808 -29.910 7.141 12.807 1.937 -0.858 H7 N57 40 N57 H8 H8 H 0 1 N N N -46.974 -29.913 8.580 12.036 -0.407 -0.615 H8 N57 41 N57 H9 H9 H 0 1 N N N -45.877 -29.925 10.002 11.927 -0.188 1.148 H9 N57 42 N57 H10 H10 H 0 1 N N N -44.929 -27.781 9.388 10.260 1.617 0.822 H10 N57 43 N57 H11 H11 H 0 1 N N N -45.751 -27.807 7.791 10.368 1.399 -0.942 H11 N57 44 N57 H12 H12 H 0 1 N N N -47.769 -27.148 8.679 9.597 -0.946 -0.698 H12 N57 45 N57 H13 H13 H 0 1 N N N -47.580 -28.197 10.125 9.489 -0.727 1.065 H13 N57 46 N57 H14 H14 H 0 1 N N N -45.824 -26.450 10.917 7.821 1.079 0.738 H14 N57 47 N57 H15 H15 H 0 1 N N N -46.524 -25.379 9.656 7.930 0.860 -1.025 H15 N57 48 N57 H16 H16 H 0 1 N N N -48.154 -24.787 11.119 7.159 -1.484 -0.781 H16 N57 49 N57 H17 H17 H 0 1 N N N -48.737 -26.487 11.118 7.050 -1.265 0.982 H17 N57 50 N57 H18 H18 H 0 1 N N N -47.313 -27.072 12.968 5.383 0.541 0.655 H18 N57 51 N57 H19 H19 H 0 1 N N N -46.404 -25.528 12.844 5.492 0.322 -1.108 H19 N57 52 N57 H20 H20 H 0 1 N N N -47.890 -25.321 14.730 4.721 -2.022 -0.865 H20 N57 53 N57 H21 H21 H 0 1 N N N -48.581 -24.322 13.406 4.612 -1.803 0.898 H21 N57 54 N57 H22 H22 H 0 1 N N N -50.350 -25.800 13.027 2.945 0.003 0.571 H22 N57 55 N57 H23 H23 H 0 1 N N N -49.457 -27.208 13.698 3.053 -0.216 -1.192 H23 N57 56 N57 H24 H24 H 0 1 N N N -50.001 -24.959 15.611 2.282 -2.560 -0.948 H24 N57 57 N57 H25 H25 H 0 1 N N N -51.437 -25.881 15.051 2.174 -2.342 0.815 H25 N57 58 N57 H26 H26 H 0 1 N N N -49.948 -27.999 15.601 0.506 -0.536 0.488 H26 N57 59 N57 H27 H27 H 0 1 N N N -49.010 -26.847 16.611 0.615 -0.754 -1.275 H27 N57 60 N57 H28 H28 H 0 1 N N N -50.692 -27.970 17.986 -0.156 -3.099 -1.032 H28 N57 61 N57 H29 H29 H 0 1 N N N -51.110 -26.231 17.814 -0.265 -2.880 0.732 H29 N57 62 N57 H30 H30 H 0 1 N N N -52.962 -26.655 16.496 -1.900 -1.011 0.350 H30 N57 63 N57 H31 H31 H 0 1 N N N -53.220 -28.650 15.303 -1.761 -1.880 -2.416 H31 N57 64 N57 H32 H32 H 0 1 N N N -54.288 -28.392 17.486 -2.579 -3.720 -0.878 H32 N57 65 N57 H33 H33 H 0 1 N N N -53.213 -30.064 18.722 -2.898 -2.692 1.818 H33 N57 66 N57 H34 H34 H 0 1 N N N -52.305 -27.643 19.679 -4.204 -1.896 -1.469 H34 N57 67 N57 H35 H35 H 0 1 N N N -53.568 -25.623 19.847 -5.017 -4.102 -1.135 H35 N57 68 N57 H36 H36 H 0 1 N N N -52.840 -25.708 18.388 -5.152 -3.869 0.506 H36 N57 69 N57 H38 H38 H 0 1 N N N -54.137 -29.171 20.304 -4.590 -1.733 1.553 H38 N57 70 N57 H39 H39 H 0 1 N N N -54.389 -27.554 21.045 -3.745 -0.509 0.575 H39 N57 71 N57 H40 H40 H 0 1 N N N -56.358 -29.743 20.347 -6.121 -0.030 2.174 H40 N57 72 N57 H41 H41 H 0 1 N N N -56.758 -26.115 20.793 -5.014 1.300 -1.020 H41 N57 73 N57 H42 H42 H 0 1 N N N -58.624 -25.453 22.647 -4.447 3.729 -1.321 H42 N57 74 N57 H43 H43 H 0 1 N N N -58.000 -26.960 23.401 -4.658 3.960 0.432 H43 N57 75 N57 H44 H44 H 0 1 N N N -56.762 -25.074 24.001 -2.385 3.497 -0.138 H44 N57 76 N57 H45 H45 H 0 1 N N N -59.119 -25.700 20.318 -6.762 2.909 -1.679 H45 N57 77 N57 H46 H46 H 0 1 N N N -59.987 -27.106 21.979 -8.051 3.888 0.077 H46 N57 78 N57 H47 H47 H 0 1 N N N -57.773 -26.727 18.568 -7.435 0.570 -1.286 H47 N57 79 N57 H48 H48 H 0 1 N N N -60.089 -26.591 18.247 -9.715 1.074 -0.765 H48 N57 80 N57 H49 H49 H 0 1 N N N -58.660 -29.412 19.724 -7.968 1.493 1.577 H49 N57 81 N57 H50 H50 H 0 1 N N N -57.150 -30.132 18.084 -8.477 -0.830 1.810 H50 N57 82 # # 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 N57 C17 C16 SING N N 1 N57 C16 C15 SING N N 2 N57 C15 C14 SING N N 3 N57 C13 C14 SING N N 4 N57 C13 C12 SING N N 5 N57 C12 C11 SING N N 6 N57 C11 C10 SING N N 7 N57 C10 C9 SING N N 8 N57 C9 C8 SING N N 9 N57 C8 C7 SING N N 10 N57 C7 C6 SING N N 11 N57 C6 C5 SING N N 12 N57 O32 C3 SING N N 13 N57 C5 C4 SING N N 14 N57 C3 C4 SING N N 15 N57 C3 C2 SING N N 16 N57 C2 O1 SING N N 17 N57 C2 C1 SING N N 18 N57 OG3 CG2 SING N N 19 N57 OG4 CG3 SING N N 20 N57 N C1 SING N N 21 N57 CG3 CG2 SING N N 22 N57 CG3 CG4 SING N N 23 N57 C1 C SING N N 24 N57 CG2 CG1 SING N N 25 N57 OC1 C SING N N 26 N57 OC1 CG1 SING N N 27 N57 CG1 OG SING N N 28 N57 CG4 OG5 SING N N 29 N57 CG4 CG SING N N 30 N57 CG OG SING N N 31 N57 CG CG5 SING N N 32 N57 CG5 OG6 SING N N 33 N57 C17 H1 SING N N 34 N57 C17 H2 SING N N 35 N57 C17 H3 SING N N 36 N57 C16 H4 SING N N 37 N57 C16 H5 SING N N 38 N57 C15 H6 SING N N 39 N57 C15 H7 SING N N 40 N57 C14 H8 SING N N 41 N57 C14 H9 SING N N 42 N57 C13 H10 SING N N 43 N57 C13 H11 SING N N 44 N57 C12 H12 SING N N 45 N57 C12 H13 SING N N 46 N57 C11 H14 SING N N 47 N57 C11 H15 SING N N 48 N57 C10 H16 SING N N 49 N57 C10 H17 SING N N 50 N57 C9 H18 SING N N 51 N57 C9 H19 SING N N 52 N57 C8 H20 SING N N 53 N57 C8 H21 SING N N 54 N57 C7 H22 SING N N 55 N57 C7 H23 SING N N 56 N57 C6 H24 SING N N 57 N57 C6 H25 SING N N 58 N57 C5 H26 SING N N 59 N57 C5 H27 SING N N 60 N57 C4 H28 SING N N 61 N57 C4 H29 SING N N 62 N57 C3 H30 SING N N 63 N57 O32 H31 SING N N 64 N57 C2 H32 SING N N 65 N57 O1 H33 SING N N 66 N57 C1 H34 SING N N 67 N57 N H35 SING N N 68 N57 N H36 SING N N 69 N57 C H38 SING N N 70 N57 C H39 SING N N 71 N57 CG1 H40 SING N N 72 N57 CG H41 SING N N 73 N57 CG5 H42 SING N N 74 N57 CG5 H43 SING N N 75 N57 OG6 H44 SING N N 76 N57 CG4 H45 SING N N 77 N57 OG5 H46 SING N N 78 N57 CG3 H47 SING N N 79 N57 OG4 H48 SING N N 80 N57 CG2 H49 SING N N 81 N57 OG3 H50 SING N N 82 # # 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 N57 SMILES ACDLabs 12.01 "CCCCCCCCCCCCCCC(C(O)C(COC1OC(CO)C(O)C(C1O)O)N)O" N57 InChI InChI 1.03 "InChI=1S/C24H49NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(27)20(28)17(25)16-32-24-23(31)22(30)21(29)19(15-26)33-24/h17-24,26-31H,2-16,25H2,1H3/t17-,18+,19+,20-,21-,22-,23+,24-/m0/s1" N57 InChIKey InChI 1.03 CBKONJDETAETLR-MKQNOXKVSA-N N57 SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" N57 SMILES CACTVS 3.385 "CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](N)CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O" N57 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)N)O)O" N57 SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)N)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 N57 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl alpha-D-galactopyranoside" N57 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[(2~{S},3~{S},4~{R})-2-azanyl-3,4-bis(oxidanyl)octadecoxy]-6-(hydroxymethyl)oxane-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 N57 "Create component" 2019-05-03 RCSB N57 "Initial release" 2019-05-15 RCSB ##