data_8P5 # _chem_comp.id 8P5 _chem_comp.name "azanylidene-[4-[[(1~{S},2~{R},3~{R},4~{R},5~{S},6~{S},7~{S})-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)-7-bicyclo[4.1.0]heptanyl]carbonylamino]butylimino]azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H23 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2017-02-16 _chem_comp.pdbx_modified_date 2017-02-24 _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 315.346 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8P5 _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 5N6S _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 8P5 O3 O1 O 0 1 N N N -3.390 -9.136 10.513 -4.883 1.851 -1.477 O3 8P5 1 8P5 C4 C1 C 0 1 N N R -4.982 -7.911 9.233 -4.159 -0.291 -0.695 C4 8P5 2 8P5 C5 C2 C 0 1 N N R -6.448 -7.760 8.932 -3.626 -1.109 0.462 C5 8P5 3 8P5 O4 O2 O 0 1 N N N -4.449 -6.649 9.692 -5.444 -0.797 -1.063 O4 8P5 4 8P5 C6 C3 C 0 1 N N N -6.615 -6.798 7.786 -3.238 -2.497 -0.052 C6 8P5 5 8P5 N1 N1 N 0 1 N N N -10.998 -12.624 -0.668 8.925 -0.873 -1.068 N1 8P5 6 8P5 C7 C4 C 0 1 N N S -7.076 -9.059 8.486 -2.415 -0.475 1.115 C7 8P5 7 8P5 C8 C5 C 0 1 N N S -6.259 -9.770 7.375 -1.215 -0.063 0.275 C8 8P5 8 8P5 C9 C6 C 0 1 N N N -7.066 -10.078 6.148 0.155 -0.258 0.873 C9 8P5 9 8P5 O6 O3 O 0 1 N N N -7.154 -5.584 8.285 -4.408 -3.183 -0.501 O6 8P5 10 8P5 C12 C7 C 0 1 N N N -9.189 -10.982 5.672 2.583 -0.099 0.754 C12 8P5 11 8P5 C13 C8 C 0 1 N N N -9.197 -11.675 4.352 3.646 0.373 -0.240 C13 8P5 12 8P5 C14 C9 C 0 1 N N N -9.419 -10.701 3.226 5.036 0.176 0.367 C14 8P5 13 8P5 C15 C10 C 0 1 N N N -9.163 -11.447 1.936 6.099 0.648 -0.627 C15 8P5 14 8P5 O10 O4 O 0 1 N N N -7.120 -9.254 5.224 0.269 -0.727 1.985 O10 8P5 15 8P5 N11 N2 N 0 1 N N N -7.871 -11.107 6.238 1.252 0.090 0.172 N11 8P5 16 8P5 N16 N3 N 0 1 N N N -10.177 -12.462 1.697 7.430 0.459 -0.045 N16 8P5 17 8P5 N17 N4 N 1 1 N N N -10.664 -12.589 0.422 8.178 -0.207 -0.557 N17 8P5 18 8P5 C1 C11 C 0 1 N N S -6.471 -10.420 8.756 -2.123 1.002 0.910 C1 8P5 19 8P5 C2 C12 C 0 1 N N S -5.308 -10.455 9.758 -2.961 1.832 -0.051 C2 8P5 20 8P5 O2 O5 O 0 1 N N N -5.728 -11.247 10.875 -3.200 3.114 0.533 O2 8P5 21 8P5 C3 C13 C 0 1 N N R -4.793 -9.069 10.234 -4.291 1.179 -0.364 C3 8P5 22 8P5 H1 H1 H 0 1 N N N -3.222 -9.839 11.129 -5.763 1.525 -1.711 H1 8P5 23 8P5 H2 H2 H 0 1 N N N -4.471 -8.192 8.300 -3.483 -0.401 -1.543 H2 8P5 24 8P5 H3 H3 H 0 1 N N N -6.974 -7.378 9.819 -4.412 -1.218 1.208 H3 8P5 25 8P5 H4 H4 H 0 1 N N N -3.523 -6.746 9.882 -5.834 -0.359 -1.832 H4 8P5 26 8P5 H5 H5 H 0 1 N N N -7.299 -7.227 7.039 -2.536 -2.395 -0.880 H5 8P5 27 8P5 H6 H6 H 0 1 N N N -5.638 -6.605 7.320 -2.770 -3.064 0.753 H6 8P5 28 8P5 H8 H8 H 0 1 N N N -8.164 -9.039 8.328 -2.174 -0.872 2.101 H8 8P5 29 8P5 H9 H9 H 0 1 N N N -5.254 -9.358 7.200 -1.282 -0.205 -0.804 H9 8P5 30 8P5 H10 H10 H 0 1 N N N -7.264 -4.968 7.570 -4.236 -4.072 -0.841 H10 8P5 31 8P5 H11 H11 H 0 1 N N N -9.436 -9.919 5.536 2.736 -1.155 0.975 H11 8P5 32 8P5 H12 H12 H 0 1 N N N -9.927 -11.448 6.341 2.664 0.481 1.674 H12 8P5 33 8P5 H13 H13 H 0 1 N N N -10.004 -12.422 4.344 3.566 -0.206 -1.160 H13 8P5 34 8P5 H14 H14 H 0 1 N N N -8.230 -12.178 4.205 3.493 1.430 -0.462 H14 8P5 35 8P5 H15 H15 H 0 1 N N N -8.723 -9.854 3.317 5.117 0.755 1.287 H15 8P5 36 8P5 H16 H16 H 0 1 N N N -10.454 -10.329 3.248 5.189 -0.880 0.589 H16 8P5 37 8P5 H17 H17 H 0 1 N N N -8.178 -11.933 1.993 6.019 0.068 -1.547 H17 8P5 38 8P5 H18 H18 H 0 1 N N N -9.171 -10.731 1.101 5.946 1.704 -0.849 H18 8P5 39 8P5 H19 H19 H 0 1 N N N -7.580 -11.952 6.685 1.161 0.466 -0.717 H19 8P5 40 8P5 H20 H20 H 0 1 N N N -7.167 -11.271 8.789 -1.720 1.551 1.761 H20 8P5 41 8P5 H21 H21 H 0 1 N N N -4.465 -10.962 9.265 -2.406 1.966 -0.979 H21 8P5 42 8P5 H22 H22 H 0 1 N N N -5.028 -11.288 11.516 -3.730 3.705 -0.020 H22 8P5 43 8P5 H23 H23 H 0 1 N N N -5.334 -8.809 11.156 -4.947 1.288 0.499 H23 8P5 44 8P5 H24 H24 H 0 1 N N N -10.462 -12.006 -1.244 8.963 -1.817 -0.850 H24 8P5 45 # 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 8P5 N1 N17 DOUB N N 1 8P5 N17 N16 DOUB N N 2 8P5 N16 C15 SING N N 3 8P5 C15 C14 SING N N 4 8P5 C14 C13 SING N N 5 8P5 C13 C12 SING N N 6 8P5 O10 C9 DOUB N N 7 8P5 C12 N11 SING N N 8 8P5 C9 N11 SING N N 9 8P5 C9 C8 SING N N 10 8P5 C8 C7 SING N N 11 8P5 C8 C1 SING N N 12 8P5 C6 O6 SING N N 13 8P5 C6 C5 SING N N 14 8P5 C7 C1 SING N N 15 8P5 C7 C5 SING N N 16 8P5 C1 C2 SING N N 17 8P5 C5 C4 SING N N 18 8P5 C4 O4 SING N N 19 8P5 C4 C3 SING N N 20 8P5 C2 C3 SING N N 21 8P5 C2 O2 SING N N 22 8P5 C3 O3 SING N N 23 8P5 O3 H1 SING N N 24 8P5 C4 H2 SING N N 25 8P5 C5 H3 SING N N 26 8P5 O4 H4 SING N N 27 8P5 C6 H5 SING N N 28 8P5 C6 H6 SING N N 29 8P5 C7 H8 SING N N 30 8P5 C8 H9 SING N N 31 8P5 O6 H10 SING N N 32 8P5 C12 H11 SING N N 33 8P5 C12 H12 SING N N 34 8P5 C13 H13 SING N N 35 8P5 C13 H14 SING N N 36 8P5 C14 H15 SING N N 37 8P5 C14 H16 SING N N 38 8P5 C15 H17 SING N N 39 8P5 C15 H18 SING N N 40 8P5 N11 H19 SING N N 41 8P5 C1 H20 SING N N 42 8P5 C2 H21 SING N N 43 8P5 O2 H22 SING N N 44 8P5 C3 H23 SING N N 45 8P5 N1 H24 SING N N 46 # 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 8P5 InChI InChI 1.03 "InChI=1S/C13H22N4O5/c14-17-16-4-2-1-3-15-13(22)9-7-6(5-18)10(19)12(21)11(20)8(7)9/h6-12,14,18-21H,1-5H2/p+1/t6-,7+,8-,9-,10+,11-,12-/m0/s1" 8P5 InChIKey InChI 1.03 AGQBRQFVJQUDGP-MQOZHFKUSA-O 8P5 SMILES_CANONICAL CACTVS 3.385 "OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2[C@@H]1[C@@H]2C(=O)NCCCCN=[N+]=N" 8P5 SMILES CACTVS 3.385 "OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2[CH]1[CH]2C(=O)NCCCCN=[N+]=N" 8P5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(CCN=[N+]=N)CNC(=O)[C@H]1[C@H]2[C@@H]1[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O" 8P5 SMILES "OpenEye OEToolkits" 2.0.6 "C(CCN=[N+]=N)CNC(=O)C1C2C1C(C(C(C2CO)O)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 8P5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "azanylidene-[4-[[(1~{S},2~{R},3~{R},4~{R},5~{S},6~{S},7~{S})-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)-7-bicyclo[4.1.0]heptanyl]carbonylamino]butylimino]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8P5 "Create component" 2017-02-16 EBI 8P5 "Initial release" 2017-03-01 RCSB #