data_HN8 # _chem_comp.id HN8 _chem_comp.name Haemanthamine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Haemanthamin; Natalensin; 3-Epicrinamine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-03 _chem_comp.pdbx_modified_date 2020-06-17 _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 301.337 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HN8 _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 5ON6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 HN8 C1 C1 C 0 1 N N S 55.227 -4.792 38.945 -0.732 -0.206 0.537 C1 HN8 1 HN8 C2 C2 C 0 1 N N S 56.017 -3.998 40.012 -1.524 -0.587 -0.736 C2 HN8 2 HN8 O2 O1 O 0 1 N N N 55.334 -3.178 34.184 3.856 1.706 0.815 O2 HN8 3 HN8 C10 C3 C 0 1 N N N 57.003 -6.561 39.132 -2.494 1.442 0.966 C10 HN8 4 HN8 C11 C4 C 0 1 Y N N 55.225 -4.099 36.483 1.522 0.853 0.767 C11 HN8 5 HN8 C12 C5 C 0 1 Y N N 54.777 -1.439 37.238 2.536 -0.883 -1.228 C12 HN8 6 HN8 C13 C6 C 0 1 Y N N 55.187 -3.090 35.550 2.854 0.909 0.382 C13 HN8 7 HN8 C14 C7 C 0 1 Y N N 54.982 -1.786 35.919 3.355 0.045 -0.604 C14 HN8 8 HN8 C15 C8 C 0 1 N N N 59.945 -5.747 39.965 -4.468 2.640 -1.190 C15 HN8 9 HN8 C16 C9 C 0 1 N N N 55.471 -1.825 33.742 5.073 1.067 0.376 C16 HN8 10 HN8 C17 C10 C 0 1 N N N 56.561 -5.007 41.006 -3.010 -0.604 -0.366 C17 HN8 11 HN8 C3 C11 C 0 1 N N R 53.797 -4.959 39.519 -0.863 -1.475 1.410 C3 HN8 12 HN8 C4 C12 C 0 1 N N N 53.812 -4.111 40.791 -1.020 -2.613 0.379 C4 HN8 13 HN8 C5 C13 C 0 1 Y N N 55.062 -3.771 37.828 0.715 -0.084 0.139 C5 HN8 14 HN8 C6 C14 C 0 1 N N N 54.612 -2.085 39.666 0.300 -1.921 -1.543 C6 HN8 15 HN8 C7 C15 C 0 1 N N N 55.939 -6.060 38.529 -1.297 0.989 1.199 C7 HN8 16 HN8 C8 C16 C 0 1 Y N N 54.820 -2.442 38.207 1.197 -0.932 -0.844 C8 HN8 17 HN8 C9 C17 C 0 1 N N S 57.592 -5.899 40.337 -3.444 0.819 -0.013 C9 HN8 18 HN8 N1 N1 N 0 1 N N N 54.933 -3.167 40.612 -1.044 -1.977 -0.956 N1 HN8 19 HN8 O1 O2 O 0 1 N N N 58.698 -5.066 39.963 -3.477 1.610 -1.203 O1 HN8 20 HN8 O3 O3 O 0 1 N N N 55.074 -0.964 34.817 4.671 0.304 -0.780 O3 HN8 21 HN8 O4 O4 O 0 1 N N N 53.458 -6.320 39.794 -2.019 -1.392 2.247 O4 HN8 22 HN8 H1 H1 H 0 1 N N N 56.814 -3.390 39.560 -1.305 0.069 -1.578 H1 HN8 23 HN8 H2 H2 H 0 1 N N N 57.455 -7.464 38.748 -2.822 2.317 1.509 H2 HN8 24 HN8 H3 H3 H 0 1 N N N 55.378 -5.124 36.180 1.129 1.513 1.526 H3 HN8 25 HN8 H4 H4 H 0 1 N N N 54.587 -0.413 37.515 2.923 -1.547 -1.987 H4 HN8 26 HN8 H5 H5 H 0 1 N N N 60.744 -5.051 39.670 -4.428 3.194 -2.128 H5 HN8 27 HN8 H6 H6 H 0 1 N N N 60.150 -6.134 40.974 -5.455 2.193 -1.074 H6 HN8 28 HN8 H7 H7 H 0 1 N N N 59.907 -6.584 39.252 -4.275 3.318 -0.359 H7 HN8 29 HN8 H8 H8 H 0 1 N N N 56.518 -1.625 33.471 5.818 1.814 0.101 H8 HN8 30 HN8 H9 H9 H 0 1 N N N 54.827 -1.651 32.868 5.460 0.408 1.153 H9 HN8 31 HN8 H10 H10 H 0 1 N N N 57.032 -4.473 41.845 -3.593 -0.965 -1.214 H10 HN8 32 HN8 H11 H11 H 0 1 N N N 55.735 -5.627 41.384 -3.166 -1.260 0.491 H11 HN8 33 HN8 H12 H12 H 0 1 N N N 53.079 -4.523 38.808 0.034 -1.621 2.011 H12 HN8 34 HN8 H13 H13 H 0 1 N N N 52.863 -3.566 40.903 -0.177 -3.300 0.449 H13 HN8 35 HN8 H14 H14 H 0 1 N N N 53.978 -4.744 41.675 -1.953 -3.149 0.554 H14 HN8 36 HN8 H15 H15 H 0 1 N N N 55.251 -1.221 39.903 0.215 -1.639 -2.592 H15 HN8 37 HN8 H16 H16 H 0 1 N N N 53.556 -1.809 39.805 0.753 -2.911 -1.480 H16 HN8 38 HN8 H17 H17 H 0 1 N N N 55.549 -6.596 37.676 -0.683 1.514 1.916 H17 HN8 39 HN8 H18 H18 H 0 1 N N N 57.920 -6.668 41.052 -4.442 0.791 0.424 H18 HN8 40 HN8 H20 H20 H 0 1 N N N 52.575 -6.363 40.142 -2.148 -2.163 2.815 H20 HN8 41 # # 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 HN8 C16 O2 SING N N 1 HN8 C16 O3 SING N N 2 HN8 O2 C13 SING N N 3 HN8 O3 C14 SING N N 4 HN8 C13 C14 DOUB Y N 5 HN8 C13 C11 SING Y N 6 HN8 C14 C12 SING Y N 7 HN8 C11 C5 DOUB Y N 8 HN8 C12 C8 DOUB Y N 9 HN8 C5 C8 SING Y N 10 HN8 C5 C1 SING N N 11 HN8 C8 C6 SING N N 12 HN8 C7 C1 SING N N 13 HN8 C7 C10 DOUB N N 14 HN8 C1 C3 SING N N 15 HN8 C1 C2 SING N N 16 HN8 C10 C9 SING N N 17 HN8 C3 O4 SING N N 18 HN8 C3 C4 SING N N 19 HN8 C6 N1 SING N N 20 HN8 O1 C15 SING N N 21 HN8 O1 C9 SING N N 22 HN8 C2 N1 SING N N 23 HN8 C2 C17 SING N N 24 HN8 C9 C17 SING N N 25 HN8 N1 C4 SING N N 26 HN8 C2 H1 SING N N 27 HN8 C10 H2 SING N N 28 HN8 C11 H3 SING N N 29 HN8 C12 H4 SING N N 30 HN8 C15 H5 SING N N 31 HN8 C15 H6 SING N N 32 HN8 C15 H7 SING N N 33 HN8 C16 H8 SING N N 34 HN8 C16 H9 SING N N 35 HN8 C17 H10 SING N N 36 HN8 C17 H11 SING N N 37 HN8 C3 H12 SING N N 38 HN8 C4 H13 SING N N 39 HN8 C4 H14 SING N N 40 HN8 C6 H15 SING N N 41 HN8 C6 H16 SING N N 42 HN8 C7 H17 SING N N 43 HN8 C9 H18 SING N N 44 HN8 O4 H20 SING N N 45 # # 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 HN8 InChI InChI 1.03 "InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15+,16+,17+/m1/s1" HN8 InChIKey InChI 1.03 YGPRSGKVLATIHT-HSHDSVGOSA-N HN8 SMILES_CANONICAL CACTVS 3.385 "CO[C@H]1C[C@@H]2[N@@]3C[C@H](O)[C@@]2(C=C1)c4cc5OCOc5cc4C3" HN8 SMILES CACTVS 3.385 "CO[CH]1C[CH]2[N]3C[CH](O)[C]2(C=C1)c4cc5OCOc5cc4C3" HN8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CO[C@H]1C[C@H]2[C@]3(C=C1)c4cc5c(cc4CN2C[C@@H]3O)OCO5" HN8 SMILES "OpenEye OEToolkits" 2.0.6 "COC1CC2C3(C=C1)c4cc5c(cc4CN2CC3O)OCO5" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HN8 "Create component" 2017-08-03 EBI HN8 "Initial release" 2018-02-28 RCSB HN8 "Modify synonyms" 2020-06-05 PDBE # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 HN8 Haemanthamin ? ? 2 HN8 Natalensin ? ? 3 HN8 3-Epicrinamine ? ? ##