data_8M7 # _chem_comp.id 8M7 _chem_comp.name "N-[(2Z,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(phenylcarbamoyl)oxy]imino}tetrahydro-2H-pyran-3-yl]-2-ethylbutanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H27 N3 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-16 _chem_comp.pdbx_modified_date 2017-04-14 _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 409.434 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8M7 _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 5UTP _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 8M7 C1 C1 C 0 1 N N N 19.681 -4.698 -20.074 -2.580 3.997 0.943 C1 8M7 1 8M7 C2 C2 C 0 1 N N N 21.054 -5.208 -20.056 -3.774 3.967 -0.013 C2 8M7 2 8M7 C3 C3 C 0 1 N N N 19.093 -4.761 -18.674 -1.324 3.528 0.206 C3 8M7 3 8M7 C4 C4 C 0 1 N N N 18.447 -6.129 -18.501 -1.573 2.170 -0.397 C4 8M7 4 8M7 C5 C5 C 0 1 N N R 18.650 -8.476 -17.891 -2.326 -0.141 -0.216 C5 8M7 5 8M7 C6 C6 C 0 1 N N R 18.585 -8.908 -16.418 -3.303 -0.891 0.699 C6 8M7 6 8M7 C7 C7 C 0 1 N N S 18.362 -10.429 -16.363 -3.495 -2.312 0.161 C7 8M7 7 8M7 C8 C8 C 0 1 N N R 19.621 -11.152 -16.867 -2.145 -3.032 0.135 C8 8M7 8 8M7 C9 C9 C 0 1 N N N 19.456 -12.634 -17.066 -2.328 -4.440 -0.436 C9 8M7 9 8M7 C10 C10 C 0 1 N N N 19.472 -9.467 -18.744 -1.079 -0.984 -0.372 C10 8M7 10 8M7 C11 C11 C 0 1 N N N 20.647 -9.884 -22.139 2.277 -0.572 -0.154 C11 8M7 11 8M7 C12 C12 C 0 1 Y N N 21.433 -10.714 -24.320 4.647 -0.698 0.022 C12 8M7 12 8M7 O1 O1 O 0 1 N N N 17.253 -6.308 -18.751 -1.408 1.994 -1.585 O1 8M7 13 8M7 O2 O2 O 0 1 N N N 17.544 -8.245 -15.757 -4.560 -0.211 0.715 O2 8M7 14 8M7 O3 O3 O 0 1 N N N 18.046 -10.858 -15.078 -4.399 -3.024 1.007 O3 8M7 15 8M7 N1 N1 N 0 1 N N N 19.221 -7.135 -18.069 -1.978 1.150 0.385 N1 8M7 16 8M7 N2 N2 N 0 1 N N N 19.619 -9.268 -20.006 0.093 -0.472 -0.208 N2 8M7 17 8M7 N3 N3 N 0 1 N N N 21.298 -10.805 -22.902 3.414 -1.285 -0.283 N3 8M7 18 8M7 O4 O4 O 0 1 N N N 18.309 -12.907 -17.778 -1.092 -5.152 -0.352 O4 8M7 19 8M7 O5 O5 O 0 1 N N N 20.119 -10.564 -18.078 -1.232 -2.297 -0.688 O5 8M7 20 8M7 O6 O6 O 0 1 N N N 20.421 -10.173 -20.781 1.085 -1.168 -0.338 O6 8M7 21 8M7 O7 O7 O 0 1 N N N 20.256 -8.828 -22.576 2.330 0.609 0.127 O7 8M7 22 8M7 C13 C13 C 0 1 Y N N 22.360 -11.563 -24.936 4.741 0.228 1.053 C13 8M7 23 8M7 C14 C14 C 0 1 Y N N 22.534 -11.531 -26.302 5.959 0.806 1.351 C14 8M7 24 8M7 C15 C15 C 0 1 Y N N 21.793 -10.658 -27.075 7.085 0.465 0.624 C15 8M7 25 8M7 C16 C16 C 0 1 Y N N 20.872 -9.812 -26.476 6.994 -0.456 -0.404 C16 8M7 26 8M7 C17 C17 C 0 1 Y N N 20.696 -9.848 -25.104 5.780 -1.043 -0.703 C17 8M7 27 8M7 C18 C18 C 0 1 N N N 18.074 -3.667 -18.522 -0.983 4.524 -0.904 C18 8M7 28 8M7 C19 C19 C 0 1 N N N 18.555 -2.609 -17.537 -0.609 5.872 -0.283 C19 8M7 29 8M7 H12 H1 H 0 1 N N N 19.683 -3.655 -20.423 -2.431 5.014 1.306 H12 8M7 30 8M7 H11 H2 H 0 1 N N N 19.072 -5.311 -20.754 -2.774 3.335 1.787 H11 8M7 31 8M7 H22 H3 H 0 1 N N N 21.476 -5.161 -21.071 -3.869 2.970 -0.444 H22 8M7 32 8M7 H21 H4 H 0 1 N N N 21.664 -4.595 -19.376 -4.684 4.215 0.533 H21 8M7 33 8M7 H23 H5 H 0 1 N N N 21.053 -6.251 -19.707 -3.619 4.694 -0.810 H23 8M7 34 8M7 H31 H6 H 0 1 N N N 19.893 -4.633 -17.930 -0.492 3.468 0.908 H31 8M7 35 8M7 H51 H7 H 0 1 N N N 17.622 -8.473 -18.284 -2.785 0.020 -1.191 H51 8M7 36 8M7 H61 H8 H 0 1 N N N 19.550 -8.678 -15.943 -2.897 -0.935 1.709 H61 8M7 37 8M7 H71 H9 H 0 1 N N N 17.537 -10.672 -17.049 -3.902 -2.266 -0.850 H71 8M7 38 8M7 H81 H10 H 0 1 N N N 20.389 -11.018 -16.091 -1.748 -3.099 1.148 H81 8M7 39 8M7 H92 H11 H 0 1 N N N 19.396 -13.125 -16.084 -3.091 -4.968 0.136 H92 8M7 40 8M7 H91 H12 H 0 1 N N N 20.324 -13.023 -17.618 -2.638 -4.372 -1.479 H91 8M7 41 8M7 H25 H13 H 0 1 N N N 17.517 -8.523 -14.849 -5.227 -0.632 1.275 H25 8M7 42 8M7 H33 H14 H 0 1 N N N 17.267 -10.406 -14.775 -4.568 -3.934 0.726 H33 8M7 43 8M7 H13 H15 H 0 1 N N N 20.187 -6.972 -17.868 -2.040 1.270 1.346 H13 8M7 44 8M7 H32 H16 H 0 1 N N N 21.706 -11.593 -22.441 3.377 -2.206 -0.586 H32 8M7 45 8M7 H41 H17 H 0 1 N N N 18.223 -13.846 -17.893 -1.133 -6.055 -0.697 H41 8M7 46 8M7 H131 H18 H 0 0 N N N 22.942 -12.247 -24.337 3.862 0.495 1.621 H131 8M7 47 8M7 H141 H19 H 0 0 N N N 23.251 -12.190 -26.770 6.033 1.526 2.153 H141 8M7 48 8M7 H151 H20 H 0 0 N N N 21.931 -10.634 -28.146 8.035 0.922 0.856 H151 8M7 49 8M7 H161 H21 H 0 0 N N N 20.294 -9.127 -27.078 7.875 -0.721 -0.970 H161 8M7 50 8M7 H171 H22 H 0 0 N N N 19.974 -9.192 -24.641 5.710 -1.762 -1.505 H171 8M7 51 8M7 H182 H23 H 0 0 N N N 17.902 -3.196 -19.501 -0.142 4.146 -1.486 H182 8M7 52 8M7 H181 H24 H 0 0 N N N 17.132 -4.100 -18.154 -1.847 4.652 -1.556 H181 8M7 53 8M7 H192 H25 H 0 0 N N N 17.793 -1.821 -17.443 0.255 5.744 0.368 H192 8M7 54 8M7 H193 H26 H 0 0 N N N 18.725 -3.073 -16.554 -0.366 6.581 -1.074 H193 8M7 55 8M7 H191 H27 H 0 0 N N N 19.495 -2.169 -17.902 -1.450 6.250 0.298 H191 8M7 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 8M7 C15 C16 DOUB Y N 1 8M7 C15 C14 SING Y N 2 8M7 C16 C17 SING Y N 3 8M7 C14 C13 DOUB Y N 4 8M7 C17 C12 DOUB Y N 5 8M7 C13 C12 SING Y N 6 8M7 C12 N3 SING N N 7 8M7 N3 C11 SING N N 8 8M7 O7 C11 DOUB N N 9 8M7 C11 O6 SING N N 10 8M7 O6 N2 SING N N 11 8M7 C1 C2 SING N N 12 8M7 C1 C3 SING N N 13 8M7 N2 C10 DOUB N Z 14 8M7 O1 C4 DOUB N N 15 8M7 C10 O5 SING N N 16 8M7 C10 C5 SING N N 17 8M7 C3 C18 SING N N 18 8M7 C3 C4 SING N N 19 8M7 C18 C19 SING N N 20 8M7 C4 N1 SING N N 21 8M7 O5 C8 SING N N 22 8M7 N1 C5 SING N N 23 8M7 C5 C6 SING N N 24 8M7 O4 C9 SING N N 25 8M7 C9 C8 SING N N 26 8M7 C8 C7 SING N N 27 8M7 C6 C7 SING N N 28 8M7 C6 O2 SING N N 29 8M7 C7 O3 SING N N 30 8M7 C1 H12 SING N N 31 8M7 C1 H11 SING N N 32 8M7 C2 H22 SING N N 33 8M7 C2 H21 SING N N 34 8M7 C2 H23 SING N N 35 8M7 C3 H31 SING N N 36 8M7 C5 H51 SING N N 37 8M7 C6 H61 SING N N 38 8M7 C7 H71 SING N N 39 8M7 C8 H81 SING N N 40 8M7 C9 H92 SING N N 41 8M7 C9 H91 SING N N 42 8M7 O2 H25 SING N N 43 8M7 O3 H33 SING N N 44 8M7 N1 H13 SING N N 45 8M7 N3 H32 SING N N 46 8M7 O4 H41 SING N N 47 8M7 C13 H131 SING N N 48 8M7 C14 H141 SING N N 49 8M7 C15 H151 SING N N 50 8M7 C16 H161 SING N N 51 8M7 C17 H171 SING N N 52 8M7 C18 H182 SING N N 53 8M7 C18 H181 SING N N 54 8M7 C19 H192 SING N N 55 8M7 C19 H193 SING N N 56 8M7 C19 H191 SING N N 57 # 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 8M7 SMILES ACDLabs 12.01 "C(C)C(CC)C(NC\1C(C(O)C(CO)OC/1=N/OC(Nc2ccccc2)=O)O)=O" 8M7 InChI InChI 1.03 "InChI=1S/C19H27N3O7/c1-3-11(4-2)17(26)21-14-16(25)15(24)13(10-23)28-18(14)22-29-19(27)20-12-8-6-5-7-9-12/h5-9,11,13-16,23-25H,3-4,10H2,1-2H3,(H,20,27)(H,21,26)/b22-18-/t13-,14-,15-,16-/m1/s1" 8M7 InChIKey InChI 1.03 ILCJHDDOBKGXME-OXSJTRRESA-N 8M7 SMILES_CANONICAL CACTVS 3.385 "CCC(CC)C(=O)N[C@@H]/1[C@@H](O)[C@H](O)[C@@H](CO)OC/1=N/OC(=O)Nc2ccccc2" 8M7 SMILES CACTVS 3.385 "CCC(CC)C(=O)N[CH]1[CH](O)[CH](O)[CH](CO)OC1=NOC(=O)Nc2ccccc2" 8M7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(CC)C(=O)N[C@@H]\1[C@H]([C@@H]([C@H](O/C1=N\OC(=O)Nc2ccccc2)CO)O)O" 8M7 SMILES "OpenEye OEToolkits" 2.0.6 "CCC(CC)C(=O)NC1C(C(C(OC1=NOC(=O)Nc2ccccc2)CO)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 8M7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2Z,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(phenylcarbamoyl)oxy]imino}tetrahydro-2H-pyran-3-yl]-2-ethylbutanamide (non-preferred name)" 8M7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(~{Z})-[(3~{R},4~{R},5~{S},6~{R})-3-(2-ethylbutanoylamino)-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-ylidene]amino] ~{N}-phenylcarbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8M7 "Create component" 2017-02-16 RCSB 8M7 "Initial release" 2017-04-19 RCSB #