data_FSD # _chem_comp.id FSD _chem_comp.name amicetin _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H42 N6 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(4S)-N-{(4S)-1-[(2R,5S,6R)-5-{[4,6-dideoxy-4-(dimethylamino)-alpha-D-glucopyranosyl]oxy}-6-methyloxan-2-yl]-2-oxo-1,2,3,4-tetrahydropyrimidin-4-yl}-4-[(2-methyl-D-seryl)amino]cyclohexa-1,5-diene-1-carboxamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-16 _chem_comp.pdbx_modified_date 2021-03-13 _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 618.679 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FSD _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 6CZR _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 FSD CAA C1 C 0 1 N N N 88.635 -42.990 -14.272 -4.904 0.258 -1.921 CAA FSD 1 FSD CAB C2 C 0 1 N N N 85.402 -41.256 -10.866 -7.121 3.456 -0.114 CAB FSD 2 FSD CAC C3 C 0 1 N N N 85.469 -40.388 -14.871 -9.129 1.147 -2.250 CAC FSD 3 FSD CAD C4 C 0 1 N N N 83.195 -39.588 -14.057 -10.937 2.225 -1.053 CAD FSD 4 FSD CAE C5 C 0 1 N N N 101.976 -47.959 -4.345 12.088 -0.405 1.084 CAE FSD 5 FSD CAM C6 C 0 1 Y N N 99.236 -46.832 -8.566 7.220 0.981 -0.128 CAM FSD 6 FSD CAN C7 C 0 1 Y N N 98.494 -45.608 -6.652 7.336 -1.337 -0.786 CAN FSD 7 FSD CAO C8 C 0 1 Y N N 98.073 -46.490 -9.245 5.849 0.893 -0.046 CAO FSD 8 FSD CAP C9 C 0 1 Y N N 97.345 -45.268 -7.318 5.964 -1.430 -0.710 CAP FSD 9 FSD CAQ C10 C 0 1 N N N 92.911 -45.259 -10.091 1.101 -2.887 -0.740 CAQ FSD 10 FSD CAR C11 C 0 1 N N N 91.766 -45.223 -10.745 -0.249 -2.951 -0.646 CAR FSD 11 FSD CAS C12 C 0 1 N N N 103.444 -46.064 -5.161 12.045 2.080 0.835 CAS FSD 12 FSD CAT C13 C 0 1 N N N 87.707 -46.135 -12.141 -4.356 -1.672 1.364 CAT FSD 13 FSD CAU C14 C 0 1 N N N 89.117 -46.280 -11.542 -2.826 -1.674 1.278 CAU FSD 14 FSD CBB C15 C 0 1 N N N 95.794 -45.230 -9.223 3.740 -0.413 -0.249 CBB FSD 15 FSD CBC C16 C 0 1 N N N 101.762 -47.202 -6.780 10.037 0.735 0.282 CBC FSD 16 FSD CBD C17 C 0 1 Y N N 99.454 -46.388 -7.265 7.969 -0.131 -0.501 CBD FSD 17 FSD CBE C18 C 0 1 Y N N 97.100 -45.678 -8.623 5.209 -0.315 -0.337 CBE FSD 18 FSD CBF C19 C 0 1 N N N 93.977 -46.048 -10.642 1.748 -1.670 -0.447 CBF FSD 19 FSD CBG C20 C 0 1 N N N 92.566 -46.692 -12.455 -0.297 -0.691 -0.009 CBG FSD 20 FSD CBH C21 C 0 1 N N R 88.691 -44.407 -13.694 -4.406 -0.852 -0.993 CBH FSD 21 FSD CBI C22 C 0 1 N N R 85.317 -42.168 -12.101 -7.368 1.956 0.056 CBI FSD 22 FSD CBJ C23 C 0 1 N N R 83.882 -44.276 -13.554 -8.412 -0.232 1.621 CBJ FSD 23 FSD CBK C24 C 0 1 N N S 83.910 -42.858 -14.171 -9.113 0.193 0.327 CBK FSD 24 FSD CBL C25 C 0 1 N N S 87.520 -44.715 -12.729 -4.907 -0.590 0.430 CBL FSD 25 FSD CBM C26 C 0 1 N N R 90.224 -45.801 -12.531 -2.405 -1.893 -0.178 CBM FSD 26 FSD CBN C27 C 0 1 N N R 85.097 -44.488 -12.632 -6.923 0.110 1.521 CBN FSD 27 FSD CBO C28 C 0 1 N N S 84.167 -41.788 -13.071 -8.874 1.688 0.097 CBO FSD 28 FSD CBR C29 C 0 1 N N S 102.718 -47.374 -5.569 11.544 0.758 0.252 CBR FSD 29 FSD NAF N1 N 0 1 N N N 103.772 -48.398 -5.998 12.008 0.627 -1.135 NAF FSD 30 FSD NAV N2 N 0 1 N N N 93.782 -46.707 -11.733 1.030 -0.614 -0.093 NAV FSD 31 FSD NAW N3 N 0 1 N N N 100.564 -46.664 -6.463 9.358 -0.037 -0.589 NAW FSD 32 FSD NAX N4 N 0 1 N N N 95.159 -46.133 -10.002 3.124 -1.578 -0.530 NAX FSD 33 FSD NBP N5 N 0 1 N N N 84.457 -40.392 -13.693 -9.479 2.091 -1.180 NBP FSD 34 FSD NBQ N6 N 0 1 N N N 91.544 -45.914 -11.912 -0.945 -1.839 -0.278 NBQ FSD 35 FSD OAG O1 O 0 1 N N N 95.387 -44.086 -8.977 3.084 0.558 0.076 OAG FSD 36 FSD OAH O2 O 0 1 N N N 102.094 -47.542 -7.925 9.437 1.411 1.090 OAH FSD 37 FSD OAI O3 O 0 1 N N N 92.380 -47.309 -13.501 -0.936 0.296 0.315 OAI FSD 38 FSD OAJ O4 O 0 1 N N N 104.136 -45.456 -6.243 13.466 2.152 0.701 OAJ FSD 39 FSD OAK O5 O 0 1 N N N 83.783 -45.300 -14.520 -8.567 -1.640 1.810 OAK FSD 40 FSD OAL O6 O 0 1 N N N 82.708 -42.534 -14.837 -10.516 -0.056 0.440 OAL FSD 41 FSD OAY O7 O 0 1 N N N 89.944 -44.508 -12.997 -2.977 -0.872 -0.997 OAY FSD 42 FSD OAZ O8 O 0 1 N N N 85.123 -43.510 -11.618 -6.773 1.510 1.276 OAZ FSD 43 FSD OBA O9 O 0 1 N N N 86.265 -44.501 -13.409 -6.336 -0.627 0.448 OBA FSD 44 FSD H2 H1 H 0 1 N N N 87.691 -42.854 -14.820 -4.466 0.127 -2.911 H2 FSD 45 FSD H3 H2 H 0 1 N N N 88.692 -42.258 -13.453 -5.990 0.210 -1.995 H3 FSD 46 FSD H1 H3 H 0 1 N N N 89.482 -42.840 -14.958 -4.610 1.227 -1.519 H1 FSD 47 FSD H4 H4 H 0 1 N N N 86.235 -41.582 -10.226 -6.052 3.638 -0.226 H4 FSD 48 FSD H5 H5 H 0 1 N N N 85.571 -40.218 -11.188 -7.644 3.812 -1.002 H5 FSD 49 FSD H6 H6 H 0 1 N N N 84.460 -41.316 -10.301 -7.490 3.987 0.763 H6 FSD 50 FSD H7 H7 H 0 1 N N N 86.361 -40.967 -14.590 -9.436 1.558 -3.212 H7 FSD 51 FSD H8 H8 H 0 1 N N N 85.002 -40.842 -15.757 -8.052 0.983 -2.251 H8 FSD 52 FSD H9 H9 H 0 1 N N N 85.761 -39.352 -15.100 -9.640 0.199 -2.080 H9 FSD 53 FSD H10 H10 H 0 1 N N N 82.493 -39.604 -13.210 -11.365 1.270 -0.749 H10 FSD 54 FSD H11 H11 H 0 1 N N N 83.475 -38.548 -14.282 -11.168 2.981 -0.303 H11 FSD 55 FSD H12 H12 H 0 1 N N N 82.716 -40.038 -14.939 -11.359 2.524 -2.012 H12 FSD 56 FSD H13 H13 H 0 1 N N N 102.680 -48.068 -3.507 11.731 -1.347 0.669 H13 FSD 57 FSD H14 H14 H 0 1 N N N 101.160 -47.282 -4.053 13.178 -0.389 1.062 H14 FSD 58 FSD H15 H15 H 0 1 N N N 101.560 -48.944 -4.605 11.744 -0.308 2.114 H15 FSD 59 FSD H16 H16 H 0 1 N N N 99.978 -47.448 -9.052 7.715 1.916 0.091 H16 FSD 60 FSD H17 H17 H 0 1 N N N 98.649 -45.263 -5.640 7.920 -2.198 -1.074 H17 FSD 61 FSD H19 H18 H 0 1 N N N 97.913 -46.847 -10.252 5.269 1.757 0.243 H19 FSD 62 FSD H20 H19 H 0 1 N N N 96.607 -44.663 -6.813 5.473 -2.364 -0.940 H20 FSD 63 FSD H21 H20 H 0 1 N N N 93.043 -44.712 -9.169 1.673 -3.756 -1.030 H21 FSD 64 FSD H22 H21 H 0 1 N N N 90.964 -44.621 -10.344 -0.768 -3.873 -0.862 H22 FSD 65 FSD H23 H22 H 0 1 N N N 104.169 -46.297 -4.367 11.587 2.911 0.299 H23 FSD 66 FSD H24 H23 H 0 1 N N N 102.697 -45.353 -4.778 11.777 2.137 1.890 H24 FSD 67 FSD H26 H24 H 0 1 N N N 86.958 -46.304 -11.353 -4.739 -2.646 1.061 H26 FSD 68 FSD H25 H25 H 0 1 N N N 87.573 -46.880 -12.940 -4.662 -1.462 2.389 H25 FSD 69 FSD H28 H26 H 0 1 N N N 89.292 -47.338 -11.298 -2.440 -0.716 1.628 H28 FSD 70 FSD H27 H27 H 0 1 N N N 89.176 -45.678 -10.624 -2.427 -2.476 1.898 H27 FSD 71 FSD H31 H28 H 0 1 N N N 88.661 -45.129 -14.523 -4.784 -1.813 -1.340 H31 FSD 72 FSD H32 H29 H 0 1 N N N 86.268 -42.103 -12.650 -6.925 1.417 -0.783 H32 FSD 73 FSD H33 H30 H 0 1 N N N 82.989 -44.321 -12.913 -8.852 0.300 2.465 H33 FSD 74 FSD H34 H31 H 0 1 N N N 84.749 -42.816 -14.882 -8.708 -0.375 -0.511 H34 FSD 75 FSD H35 H32 H 0 1 N N N 87.591 -44.004 -11.893 -4.563 0.389 0.763 H35 FSD 76 FSD H36 H33 H 0 1 N N N 90.198 -46.491 -13.387 -2.757 -2.869 -0.515 H36 FSD 77 FSD H37 H34 H 0 1 N N N 84.975 -45.476 -12.163 -6.427 -0.150 2.456 H37 FSD 78 FSD H38 H35 H 0 1 N N N 83.247 -41.699 -12.475 -9.324 2.258 0.910 H38 FSD 79 FSD H39 H36 H 0 1 N N N 104.417 -48.547 -5.249 11.744 -0.267 -1.522 H39 FSD 80 FSD H29 H37 H 0 1 N N N 103.323 -49.262 -6.227 11.661 1.384 -1.705 H29 FSD 81 FSD H43 H39 H 0 1 N N N 100.454 -46.425 -5.498 9.834 -0.527 -1.277 H43 FSD 82 FSD H44 H40 H 0 1 N N N 95.642 -47.000 -10.122 3.647 -2.353 -0.789 H44 FSD 83 FSD H46 H42 H 0 1 N N N 104.561 -44.662 -5.941 13.854 2.966 1.050 H46 FSD 84 FSD H47 H43 H 0 1 N N N 83.770 -46.145 -14.086 -8.143 -1.978 2.610 H47 FSD 85 FSD H48 H44 H 0 1 N N N 82.772 -41.658 -15.198 -10.740 -0.984 0.594 H48 FSD 86 # # 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 FSD CAC NBP SING N N 1 FSD OAL CBK SING N N 2 FSD OAK CBJ SING N N 3 FSD CAA CBH SING N N 4 FSD CBK CBJ SING N N 5 FSD CBK CBO SING N N 6 FSD CAD NBP SING N N 7 FSD CBH OAY SING N N 8 FSD CBH CBL SING N N 9 FSD NBP CBO SING N N 10 FSD CBJ CBN SING N N 11 FSD OAI CBG DOUB N N 12 FSD OBA CBL SING N N 13 FSD OBA CBN SING N N 14 FSD CBO CBI SING N N 15 FSD OAY CBM SING N N 16 FSD CBL CAT SING N N 17 FSD CBN OAZ SING N N 18 FSD CBM NBQ SING N N 19 FSD CBM CAU SING N N 20 FSD CBG NBQ SING N N 21 FSD CBG NAV SING N N 22 FSD CAT CAU SING N N 23 FSD CBI OAZ SING N N 24 FSD CBI CAB SING N N 25 FSD NBQ CAR SING N N 26 FSD NAV CBF DOUB N N 27 FSD CAR CAQ DOUB N N 28 FSD CBF CAQ SING N N 29 FSD CBF NAX SING N N 30 FSD NAX CBB SING N N 31 FSD CAO CBE DOUB Y N 32 FSD CAO CAM SING Y N 33 FSD CBB OAG DOUB N N 34 FSD CBB CBE SING N N 35 FSD CBE CAP SING Y N 36 FSD CAM CBD DOUB Y N 37 FSD OAH CBC DOUB N N 38 FSD CAP CAN DOUB Y N 39 FSD CBD CAN SING Y N 40 FSD CBD NAW SING N N 41 FSD CBC NAW SING N N 42 FSD CBC CBR SING N N 43 FSD OAJ CAS SING N N 44 FSD NAF CBR SING N N 45 FSD CBR CAS SING N N 46 FSD CBR CAE SING N N 47 FSD CAA H2 SING N N 48 FSD CAA H3 SING N N 49 FSD CAA H1 SING N N 50 FSD CAB H4 SING N N 51 FSD CAB H5 SING N N 52 FSD CAB H6 SING N N 53 FSD CAC H7 SING N N 54 FSD CAC H8 SING N N 55 FSD CAC H9 SING N N 56 FSD CAD H10 SING N N 57 FSD CAD H11 SING N N 58 FSD CAD H12 SING N N 59 FSD CAE H13 SING N N 60 FSD CAE H14 SING N N 61 FSD CAE H15 SING N N 62 FSD CAM H16 SING N N 63 FSD CAN H17 SING N N 64 FSD CAO H19 SING N N 65 FSD CAP H20 SING N N 66 FSD CAQ H21 SING N N 67 FSD CAR H22 SING N N 68 FSD CAS H23 SING N N 69 FSD CAS H24 SING N N 70 FSD CAT H26 SING N N 71 FSD CAT H25 SING N N 72 FSD CAU H28 SING N N 73 FSD CAU H27 SING N N 74 FSD CBH H31 SING N N 75 FSD CBI H32 SING N N 76 FSD CBJ H33 SING N N 77 FSD CBK H34 SING N N 78 FSD CBL H35 SING N N 79 FSD CBM H36 SING N N 80 FSD CBN H37 SING N N 81 FSD CBO H38 SING N N 82 FSD NAF H39 SING N N 83 FSD NAF H29 SING N N 84 FSD NAW H43 SING N N 85 FSD NAX H44 SING N N 86 FSD OAJ H46 SING N N 87 FSD OAK H47 SING N N 88 FSD OAL H48 SING N N 89 # # 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 FSD SMILES ACDLabs 12.01 "CC1OC(CCC1OC2C(C(C(C(C)O2)N(C)C)O)O)N4C=CC(NC(=O)c3ccc(cc3)NC(C(C)(CO)N)=O)=NC4=O" FSD InChI InChI 1.03 "InChI=1S/C29H42N6O9/c1-15-19(44-26-24(38)23(37)22(34(4)5)16(2)43-26)10-11-21(42-15)35-13-12-20(33-28(35)41)32-25(39)17-6-8-18(9-7-17)31-27(40)29(3,30)14-36/h6-9,12-13,15-16,19,21-24,26,36-38H,10-11,14,30H2,1-5H3,(H,31,40)(H,32,33,39,41)/t15-,16-,19+,21-,22-,23+,24-,26-,29+/m1/s1" FSD InChIKey InChI 1.03 HDNVYHWHCVTDIV-ZENIWSRCSA-N FSD SMILES_CANONICAL CACTVS 3.385 "C[C@H]1O[C@H](CC[C@@H]1O[C@H]2O[C@H](C)[C@H]([C@H](O)[C@H]2O)N(C)C)N3C=CC(=NC3=O)NC(=O)c4ccc(NC(=O)[C@@](C)(N)CO)cc4" FSD SMILES CACTVS 3.385 "C[CH]1O[CH](CC[CH]1O[CH]2O[CH](C)[CH]([CH](O)[CH]2O)N(C)C)N3C=CC(=NC3=O)NC(=O)c4ccc(NC(=O)[C](C)(N)CO)cc4" FSD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1[C@H](CC[C@@H](O1)N2C=CC(=NC2=O)NC(=O)c3ccc(cc3)NC(=O)[C@](C)(CO)N)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C)N(C)C)O)O" FSD SMILES "OpenEye OEToolkits" 2.0.7 "CC1C(CCC(O1)N2C=CC(=NC2=O)NC(=O)c3ccc(cc3)NC(=O)C(C)(CO)N)OC4C(C(C(C(O4)C)N(C)C)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 FSD "SYSTEMATIC NAME" ACDLabs 12.01 "N-{1-[(2R,5S,6R)-5-{[4,6-dideoxy-4-(dimethylamino)-alpha-D-glucopyranosyl]oxy}-6-methyloxan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}-4-[(2-methyl-L-seryl)amino]benzamide" FSD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[[(2~{S})-2-azanyl-2-methyl-3-oxidanyl-propanoyl]amino]-~{N}-[1-[(2~{R},5~{S},6~{R})-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-5-(dimethylamino)-6-methyl-3,4-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-oxan-2-yl]-2-oxidanylidene-pyrimidin-4-yl]benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FSD "Create component" 2018-04-16 RCSB FSD "Other modification" 2018-08-10 RCSB FSD "Other modification" 2019-02-15 RCSB FSD "Initial release" 2019-04-10 RCSB FSD "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FSD _pdbx_chem_comp_synonyms.name "(4S)-N-{(4S)-1-[(2R,5S,6R)-5-{[4,6-dideoxy-4-(dimethylamino)-alpha-D-glucopyranosyl]oxy}-6-methyloxan-2-yl]-2-oxo-1,2,3,4-tetrahydropyrimidin-4-yl}-4-[(2-methyl-D-seryl)amino]cyclohexa-1,5-diene-1-carboxamide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##