data_5RH # _chem_comp.id 5RH _chem_comp.name "Cytochalasin B" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H37 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-17 _chem_comp.pdbx_modified_date 2016-04-08 _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 479.608 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5RH _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 5EQI _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 5RH C4 C1 C 0 1 N N N -38.447 6.562 13.416 -2.919 3.236 0.054 C4 5RH 1 5RH C14 C2 C 0 1 Y N N -38.760 11.667 15.557 -3.577 -2.327 -0.982 C14 5RH 2 5RH C5 C3 C 0 1 N N S -38.796 8.981 13.009 -1.544 1.378 1.065 C5 5RH 3 5RH C11 C4 C 0 1 Y N N -40.223 10.662 17.685 -6.046 -2.390 0.259 C11 5RH 4 5RH C7 C5 C 0 1 N N S -37.488 9.363 13.727 -2.632 0.546 0.336 C7 5RH 5 5RH C8 C6 C 0 1 N N N -37.631 9.346 15.257 -2.625 -0.905 0.845 C8 5RH 6 5RH C9 C7 C 0 1 Y N N -38.585 10.332 15.931 -3.765 -1.663 0.216 C9 5RH 7 5RH C10 C8 C 0 1 Y N N -39.328 9.851 17.004 -5.000 -1.695 0.836 C10 5RH 8 5RH C12 C9 C 0 1 Y N N -40.387 11.982 17.300 -5.857 -3.055 -0.938 C12 5RH 9 5RH C13 C10 C 0 1 Y N N -39.654 12.484 16.236 -4.623 -3.022 -1.559 C13 5RH 10 5RH C3 C11 C 0 1 N N S -38.785 7.601 12.350 -1.981 2.822 1.186 C3 5RH 11 5RH O3 O1 O 0 1 N N N -41.142 10.111 14.336 -0.026 -1.062 -1.552 O3 5RH 12 5RH C17 C12 C 0 1 N N N -41.030 10.852 13.372 0.458 -1.067 -0.438 C17 5RH 13 5RH O2 O2 O 0 1 N N N -40.437 10.540 12.201 0.240 -0.099 0.456 O2 5RH 14 5RH C18 C13 C 0 1 N N N -41.645 12.204 13.408 1.320 -2.208 -0.070 C18 5RH 15 5RH C19 C14 C 0 1 N N N -41.611 13.028 12.358 1.955 -2.206 1.100 C19 5RH 16 5RH C20 C15 C 0 1 N N R -42.268 14.390 12.433 2.865 -3.353 1.459 C20 5RH 17 5RH O4 O3 O 0 1 N N N -43.551 14.309 11.799 2.519 -3.847 2.754 O4 5RH 18 5RH C21 C16 C 0 1 N N N -41.436 15.504 11.782 4.316 -2.868 1.468 C21 5RH 19 5RH C22 C17 C 0 1 N N N -40.569 15.104 10.588 4.677 -2.262 0.107 C22 5RH 20 5RH C15 C18 C 0 1 N N N -38.065 11.203 12.397 -0.985 1.048 -1.236 C15 5RH 21 5RH O1 O4 O 0 1 N N N -38.051 12.362 12.005 -0.461 1.315 -2.297 O1 5RH 22 5RH C2 C19 C 0 1 N N N -37.859 7.524 11.154 -0.827 3.785 1.173 C2 5RH 23 5RH N N1 N 0 1 N N N -37.208 10.700 13.258 -2.243 0.574 -1.083 N 5RH 24 5RH C16 C20 C 0 1 N N S -39.063 10.133 12.037 -0.356 1.168 0.122 C16 5RH 25 5RH C1 C21 C 0 1 N N N -37.220 6.410 10.808 -0.765 4.753 2.048 C1 5RH 26 5RH C30 C22 C 0 1 N N S -37.718 8.787 10.348 0.259 3.620 0.135 C30 5RH 27 5RH O5 O5 O 0 1 N N N -37.642 8.482 8.944 1.337 4.516 0.416 O5 5RH 28 5RH C29 C23 C 0 1 N N S -38.895 9.735 10.575 0.746 2.179 0.222 C29 5RH 29 5RH C28 C24 C 0 1 N N N -38.702 11.009 9.792 1.783 1.908 -0.832 C28 5RH 30 5RH C27 C25 C 0 1 N N N -39.741 11.756 9.421 2.954 1.434 -0.476 C27 5RH 31 5RH C26 C26 C 0 1 N N N -39.490 13.027 8.650 4.004 1.132 -1.510 C26 5RH 32 5RH C24 C27 C 0 1 N N R -40.788 13.764 8.313 4.901 -0.016 -1.035 C24 5RH 33 5RH C25 C28 C 0 1 N N N -40.568 14.553 7.026 5.242 -0.900 -2.236 C25 5RH 34 5RH C23 C29 C 0 1 N N N -41.401 14.699 9.375 4.172 -0.825 0.035 C23 5RH 35 5RH H11 H1 H 0 1 N N N -39.146 6.660 14.259 -3.811 2.608 0.074 H11 5RH 36 5RH H9 H2 H 0 1 N N N -38.532 5.554 12.985 -3.206 4.279 0.183 H9 5RH 37 5RH H10 H3 H 0 1 N N N -37.419 6.723 13.772 -2.411 3.114 -0.902 H10 5RH 38 5RH H21 H4 H 0 1 N N N -38.193 12.068 14.730 -2.613 -2.298 -1.469 H21 5RH 39 5RH H12 H5 H 0 1 N N N -39.600 8.986 13.760 -1.324 0.948 2.049 H12 5RH 40 5RH H18 H6 H 0 1 N N N -40.791 10.265 18.514 -7.011 -2.415 0.744 H18 5RH 41 5RH H2 H7 H 0 1 N N N -36.689 8.669 13.426 -3.633 0.943 0.482 H2 5RH 42 5RH H16 H8 H 0 1 N N N -37.964 8.336 15.537 -1.681 -1.380 0.577 H16 5RH 43 5RH H15 H9 H 0 1 N N N -36.630 9.531 15.675 -2.739 -0.910 1.929 H15 5RH 44 5RH H17 H10 H 0 1 N N N -39.205 8.824 17.313 -5.148 -1.176 1.772 H17 5RH 45 5RH H19 H11 H 0 1 N N N -41.083 12.618 17.827 -6.674 -3.598 -1.389 H19 5RH 46 5RH H20 H12 H 0 1 N N N -39.779 13.513 15.934 -4.475 -3.541 -2.495 H20 5RH 47 5RH H1 H13 H 0 1 N N N -39.806 7.394 11.997 -2.508 2.952 2.136 H1 5RH 48 5RH H23 H14 H 0 1 N N N -42.136 12.531 14.313 1.436 -3.032 -0.755 H23 5RH 49 5RH H24 H15 H 0 1 N N N -41.112 12.721 11.450 1.818 -1.390 1.793 H24 5RH 50 5RH H3 H16 H 0 1 N N N -42.404 14.646 13.494 2.755 -4.149 0.725 H3 5RH 51 5RH H25 H17 H 0 1 N N N -44.062 13.619 12.205 1.610 -4.172 2.821 H25 5RH 52 5RH H26 H18 H 0 1 N N N -40.770 15.917 12.554 4.446 -2.118 2.247 H26 5RH 53 5RH H27 H19 H 0 1 N N N -42.132 16.285 11.442 4.977 -3.713 1.666 H27 5RH 54 5RH H29 H20 H 0 1 N N N -39.935 14.254 10.881 5.761 -2.284 -0.004 H29 5RH 55 5RH H28 H21 H 0 1 N N N -39.933 15.958 10.311 4.211 -2.863 -0.674 H28 5RH 56 5RH H22 H22 H 0 1 N N N -36.409 11.213 13.570 -2.809 0.284 -1.814 H22 5RH 57 5RH H8 H23 H 0 1 N N N -37.351 5.509 11.389 -1.546 4.864 2.786 H8 5RH 58 5RH H7 H24 H 0 1 N N N -36.570 6.406 9.946 0.067 5.441 2.034 H7 5RH 59 5RH H6 H25 H 0 1 N N N -36.797 9.301 10.661 -0.141 3.825 -0.857 H6 5RH 60 5RH H39 H26 H 0 1 N N N -36.914 7.893 8.787 1.092 5.450 0.377 H39 5RH 61 5RH H5 H27 H 0 1 N N N -39.817 9.241 10.234 1.223 2.048 1.204 H5 5RH 62 5RH H38 H28 H 0 1 N N N -37.703 11.322 9.527 1.581 2.109 -1.872 H38 5RH 63 5RH H37 H29 H 0 1 N N N -40.748 11.455 9.669 3.157 1.258 0.571 H37 5RH 64 5RH H36 H30 H 0 1 N N N -38.971 12.776 7.713 3.516 0.836 -2.441 H36 5RH 65 5RH H35 H31 H 0 1 N N N -38.854 13.689 9.256 4.614 2.016 -1.691 H35 5RH 66 5RH H4 H32 H 0 1 N N N -41.544 12.996 8.093 5.822 0.393 -0.616 H4 5RH 67 5RH H32 H33 H 0 1 N N N -41.490 15.092 6.764 5.765 -0.306 -2.987 H32 5RH 68 5RH H34 H34 H 0 1 N N N -39.751 15.275 7.174 5.881 -1.722 -1.913 H34 5RH 69 5RH H33 H35 H 0 1 N N N -40.304 13.861 6.213 4.324 -1.300 -2.665 H33 5RH 70 5RH H31 H36 H 0 1 N N N -41.686 15.627 8.858 3.103 -0.818 -0.185 H31 5RH 71 5RH H30 H37 H 0 1 N N N -42.304 14.200 9.758 4.331 -0.343 1.007 H30 5RH 72 # 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 5RH C25 C24 SING N N 1 5RH C24 C26 SING N N 2 5RH C24 C23 SING N N 3 5RH C26 C27 SING N N 4 5RH O5 C30 SING N N 5 5RH C23 C22 SING N N 6 5RH C27 C28 DOUB N E 7 5RH C28 C29 SING N N 8 5RH C30 C29 SING N N 9 5RH C30 C2 SING N N 10 5RH C29 C16 SING N N 11 5RH C22 C21 SING N N 12 5RH C1 C2 DOUB N N 13 5RH C2 C3 SING N N 14 5RH C21 C20 SING N N 15 5RH O4 C20 SING N N 16 5RH O1 C15 DOUB N N 17 5RH C16 O2 SING N N 18 5RH C16 C15 SING N N 19 5RH C16 C5 SING N N 20 5RH O2 C17 SING N N 21 5RH C3 C5 SING N N 22 5RH C3 C4 SING N N 23 5RH C19 C20 SING N N 24 5RH C19 C18 DOUB N E 25 5RH C15 N SING N N 26 5RH C5 C7 SING N N 27 5RH N C7 SING N N 28 5RH C17 C18 SING N N 29 5RH C17 O3 DOUB N N 30 5RH C7 C8 SING N N 31 5RH C8 C9 SING N N 32 5RH C14 C9 DOUB Y N 33 5RH C14 C13 SING Y N 34 5RH C9 C10 SING Y N 35 5RH C13 C12 DOUB Y N 36 5RH C10 C11 DOUB Y N 37 5RH C12 C11 SING Y N 38 5RH C4 H11 SING N N 39 5RH C4 H9 SING N N 40 5RH C4 H10 SING N N 41 5RH C14 H21 SING N N 42 5RH C5 H12 SING N N 43 5RH C11 H18 SING N N 44 5RH C7 H2 SING N N 45 5RH C8 H16 SING N N 46 5RH C8 H15 SING N N 47 5RH C10 H17 SING N N 48 5RH C12 H19 SING N N 49 5RH C13 H20 SING N N 50 5RH C3 H1 SING N N 51 5RH C18 H23 SING N N 52 5RH C19 H24 SING N N 53 5RH C20 H3 SING N N 54 5RH O4 H25 SING N N 55 5RH C21 H26 SING N N 56 5RH C21 H27 SING N N 57 5RH C22 H29 SING N N 58 5RH C22 H28 SING N N 59 5RH N H22 SING N N 60 5RH C1 H8 SING N N 61 5RH C1 H7 SING N N 62 5RH C30 H6 SING N N 63 5RH O5 H39 SING N N 64 5RH C29 H5 SING N N 65 5RH C28 H38 SING N N 66 5RH C27 H37 SING N N 67 5RH C26 H36 SING N N 68 5RH C26 H35 SING N N 69 5RH C24 H4 SING N N 70 5RH C25 H32 SING N N 71 5RH C25 H34 SING N N 72 5RH C25 H33 SING N N 73 5RH C23 H31 SING N N 74 5RH C23 H30 SING N N 75 # 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 5RH InChI InChI 1.03 ;InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1 ; 5RH InChIKey InChI 1.03 GBOGMAARMMDZGR-TYHYBEHESA-N 5RH SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CCC[C@@H](O)\C=C\C(=O)O[C@]23[C@@H](/C=C/C1)[C@H](O)C(=C)[C@@H](C)[C@H]2[C@H](Cc4ccccc4)NC3=O" 5RH SMILES CACTVS 3.385 "C[CH]1CCC[CH](O)C=CC(=O)O[C]23[CH](C=CC1)[CH](O)C(=C)[CH](C)[CH]2[CH](Cc4ccccc4)NC3=O" 5RH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@@H]1CCC[C@H](/C=C/C(=O)O[C@]23[C@@H](/C=C/C1)[C@@H](C(=C)[C@H]([C@H]2[C@@H](NC3=O)Cc4ccccc4)C)O)O" 5RH SMILES "OpenEye OEToolkits" 2.0.4 "CC1CCCC(C=CC(=O)OC23C(C=CC1)C(C(=C)C(C2C(NC3=O)Cc4ccccc4)C)O)O" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5RH "Create component" 2015-11-17 RCSB 5RH "Initial release" 2016-04-13 RCSB #