data_66V # _chem_comp.id 66V _chem_comp.name "1-(8-{[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]amino}octyl)triaza-1,2-dien-2-ium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H31 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2016-02-09 _chem_comp.pdbx_modified_date 2016-04-29 _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 347.430 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 66V _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 5I23 _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 66V C1 C1 C 0 1 N N R 15.858 157.166 137.686 3.343 1.312 -0.408 C1 66V 1 66V C2 C2 C 0 1 N N S 16.037 155.627 137.651 4.640 1.798 0.243 C2 66V 2 66V C3 C3 C 0 1 N N S 15.510 154.911 138.877 5.782 0.848 -0.122 C3 66V 3 66V C4 C4 C 0 1 N N R 15.807 155.756 140.079 5.455 -0.560 0.380 C4 66V 4 66V C5 C5 C 0 1 N N R 14.891 156.988 140.055 4.159 -1.046 -0.271 C5 66V 5 66V C6 C6 C 0 1 N N S 14.838 157.710 138.689 3.017 -0.096 0.095 C6 66V 6 66V C7 C7 C 0 1 N N N 15.178 157.942 141.213 3.832 -2.454 0.232 C7 66V 7 66V N8 N1 N 0 1 N N N 13.480 157.654 138.051 1.772 -0.563 -0.531 N8 66V 8 66V C9 C8 C 0 1 N N N 12.505 158.426 138.858 0.598 -0.091 0.216 C9 66V 9 66V C10 C9 C 0 1 N N N 11.033 158.312 138.412 -0.676 -0.596 -0.464 C10 66V 10 66V C11 C10 C 0 1 N N N 10.224 159.095 139.449 -1.898 -0.106 0.315 C11 66V 11 66V C12 C11 C 0 1 N N N 8.723 159.115 139.235 -3.172 -0.611 -0.365 C12 66V 12 66V C13 C12 C 0 1 N N N 7.961 159.087 140.566 -4.395 -0.120 0.413 C13 66V 13 66V C14 C13 C 0 1 N N N 6.450 159.082 140.311 -5.669 -0.625 -0.267 C14 66V 14 66V C15 C14 C 0 1 N N N 5.625 158.788 141.569 -6.891 -0.134 0.511 C15 66V 15 66V C16 C15 C 0 1 N N N 4.338 158.042 141.222 -8.165 -0.639 -0.169 C16 66V 16 66V N17 N2 N 0 1 N N N 3.487 158.761 140.291 -9.336 -0.169 0.576 N17 66V 17 66V N18 N3 N 1 1 N N N 2.623 158.068 139.467 -10.100 0.482 0.071 N18 66V 18 66V N19 N4 N 0 1 N N N 1.890 157.497 138.768 -10.864 1.133 -0.435 N19 66V 19 66V O20 O1 O 0 1 N N N 15.475 155.068 136.452 4.945 3.112 -0.226 O20 66V 20 66V O21 O2 O 0 1 N N N 16.125 153.605 138.998 6.992 1.302 0.486 O21 66V 21 66V O22 O3 O 0 1 N N N 15.552 155.005 141.263 6.522 -1.447 0.039 O22 66V 22 66V O23 O4 O 0 1 N N N 16.526 158.444 141.175 4.841 -3.364 -0.210 O23 66V 23 66V H1 H1 H 0 1 N N N 15.539 157.483 136.682 3.466 1.291 -1.491 H1 66V 24 66V H3 H3 H 0 1 N N N 17.122 155.445 137.624 4.517 1.818 1.326 H3 66V 25 66V H4 H4 H 0 1 N N N 14.420 154.799 138.780 5.905 0.827 -1.205 H4 66V 26 66V H5 H5 H 0 1 N N N 16.856 156.086 140.048 5.332 -0.540 1.463 H5 66V 27 66V H6 H6 H 0 1 N N N 13.874 156.606 140.227 4.282 -1.066 -1.354 H6 66V 28 66V H7 H7 H 0 1 N N N 15.083 158.767 138.868 2.894 -0.076 1.178 H7 66V 29 66V H8 H8 H 0 1 N N N 14.481 158.791 141.155 3.796 -2.451 1.321 H8 66V 30 66V H9 H9 H 0 1 N N N 15.025 157.406 142.161 2.865 -2.765 -0.162 H9 66V 31 66V H10 H10 H 0 1 N N N 13.530 158.044 137.132 1.724 -0.277 -1.497 H10 66V 32 66V H12 H12 H 0 1 N N N 12.572 158.074 139.898 0.641 -0.472 1.237 H12 66V 33 66V H13 H13 H 0 1 N N N 12.792 159.487 138.811 0.593 0.998 0.235 H13 66V 34 66V H14 H14 H 0 1 N N N 10.900 158.750 137.412 -0.718 -0.216 -1.484 H14 66V 35 66V H15 H15 H 0 1 N N N 10.718 157.258 138.396 -0.670 -1.686 -0.482 H15 66V 36 66V H16 H16 H 0 1 N N N 10.419 158.649 140.436 -1.856 -0.486 1.335 H16 66V 37 66V H17 H17 H 0 1 N N N 10.580 160.136 139.440 -1.904 0.984 0.333 H17 66V 38 66V H18 H18 H 0 1 N N N 8.453 160.031 138.688 -3.214 -0.230 -1.386 H18 66V 39 66V H19 H19 H 0 1 N N N 8.436 158.235 138.641 -3.167 -1.701 -0.384 H19 66V 40 66V H20 H20 H 0 1 N N N 8.238 158.181 141.124 -4.352 -0.501 1.434 H20 66V 41 66V H21 H21 H 0 1 N N N 8.227 159.977 141.156 -4.400 0.970 0.431 H21 66V 42 66V H22 H22 H 0 1 N N N 6.158 160.069 139.924 -5.711 -0.244 -1.288 H22 66V 43 66V H23 H23 H 0 1 N N N 6.225 158.312 139.558 -5.663 -1.715 -0.286 H23 66V 44 66V H24 H24 H 0 1 N N N 6.224 158.171 142.255 -6.849 -0.515 1.532 H24 66V 45 66V H25 H25 H 0 1 N N N 5.368 159.738 142.060 -6.897 0.956 0.530 H25 66V 46 66V H26 H26 H 0 1 N N N 3.773 157.871 142.150 -8.208 -0.259 -1.190 H26 66V 47 66V H27 H27 H 0 1 N N N 4.606 157.074 140.773 -8.160 -1.729 -0.188 H27 66V 48 66V H28 H28 H 0 1 N N N 1.322 158.121 138.231 -10.768 2.098 -0.416 H28 66V 49 66V H29 H29 H 0 1 N N N 15.597 154.126 136.454 5.756 3.485 0.146 H29 66V 50 66V H30 H30 H 0 1 N N N 15.787 153.166 139.770 7.261 2.189 0.213 H30 66V 51 66V H31 H31 H 0 1 N N N 15.740 155.540 142.025 7.376 -1.200 0.419 H31 66V 52 66V H32 H32 H 0 1 N N N 16.666 159.032 141.908 4.699 -4.277 0.073 H32 66V 53 66V O1 O5 O 0 1 N Y N 17.131 157.779 137.982 2.277 2.199 -0.067 O1 66V 54 66V H2 H2 H 0 1 N N N 17.030 158.723 138.005 2.416 3.111 -0.355 H2 66V 55 # 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 66V O20 C2 SING N N 1 66V C2 C1 SING N N 2 66V C2 C3 SING N N 3 66V C1 C6 SING N N 4 66V N8 C6 SING N N 5 66V N8 C9 SING N N 6 66V C10 C9 SING N N 7 66V C10 C11 SING N N 8 66V C6 C5 SING N N 9 66V N19 N18 DOUB N N 10 66V C3 O21 SING N N 11 66V C3 C4 SING N N 12 66V C12 C11 SING N N 13 66V C12 C13 SING N N 14 66V N18 N17 DOUB N N 15 66V C5 C4 SING N N 16 66V C5 C7 SING N N 17 66V C4 O22 SING N N 18 66V N17 C16 SING N N 19 66V C14 C13 SING N N 20 66V C14 C15 SING N N 21 66V O23 C7 SING N N 22 66V C16 C15 SING N N 23 66V C1 H1 SING N N 24 66V C2 H3 SING N N 25 66V C3 H4 SING N N 26 66V C4 H5 SING N N 27 66V C5 H6 SING N N 28 66V C6 H7 SING N N 29 66V C7 H8 SING N N 30 66V C7 H9 SING N N 31 66V N8 H10 SING N N 32 66V C9 H12 SING N N 33 66V C9 H13 SING N N 34 66V C10 H14 SING N N 35 66V C10 H15 SING N N 36 66V C11 H16 SING N N 37 66V C11 H17 SING N N 38 66V C12 H18 SING N N 39 66V C12 H19 SING N N 40 66V C13 H20 SING N N 41 66V C13 H21 SING N N 42 66V C14 H22 SING N N 43 66V C14 H23 SING N N 44 66V C15 H24 SING N N 45 66V C15 H25 SING N N 46 66V C16 H26 SING N N 47 66V C16 H27 SING N N 48 66V N19 H28 SING N N 49 66V O20 H29 SING N N 50 66V O21 H30 SING N N 51 66V O22 H31 SING N N 52 66V O23 H32 SING N N 53 66V C1 O1 SING N N 54 66V O1 H2 SING N N 55 # 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 66V SMILES ACDLabs 12.01 "C1(C(C(C(C(C1O)O)O)CO)NCCCCCCCC\N=[N+]=N)O" 66V InChI InChI 1.03 "InChI=1S/C15H31N4O5/c16-19-18-8-6-4-2-1-3-5-7-17-11-10(9-20)12(21)14(23)15(24)13(11)22/h10-17,20-24H,1-9H2/q+1/t10-,11-,12+,13+,14-,15-/m0/s1" 66V InChIKey InChI 1.03 KPTZFIOZQLVZBJ-SAAWNECCSA-N 66V SMILES_CANONICAL CACTVS 3.385 "OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1NCCCCCCCCN=[N+]=N" 66V SMILES CACTVS 3.385 "OC[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1NCCCCCCCCN=[N+]=N" 66V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C(CCCCN=[N+]=N)CCCN[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)CO" 66V SMILES "OpenEye OEToolkits" 2.0.4 "C(CCCCN=[N+]=N)CCCNC1C(C(C(C(C1O)O)O)O)CO" # 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 66V "SYSTEMATIC NAME" ACDLabs 12.01 "1-(8-{[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]amino}octyl)triaza-1,2-dien-2-ium" 66V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "azanylidene-[8-[[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]amino]octylimino]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 66V "Create component" 2016-02-09 EBI 66V "Modify charge" 2016-02-09 EBI 66V "Initial release" 2016-05-04 RCSB #